Journal articles: 'Crystallography'

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Gao, Yipeng. "A Revisit to the Notation of Martensitic Crystallography." Crystals 8, no. 9 (August 30, 2018): 349. http://dx.doi.org/10.3390/cryst8090349.

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As one of the most successful crystallographic theories for phase transformations, martensitic crystallography has been widely applied in understanding and predicting the microstructural features associated with structural phase transformations. In a narrow sense, it was initially developed based on the concepts of lattice correspondence and invariant plane strain condition, which is formulated in a continuum form through linear algebra. However, the scope of martensitic crystallography has since been extended; for example, group theory and graph theory have been introduced to capture the crystallographic phenomena originating from lattice discreteness. In order to establish a general and rigorous theoretical framework, we suggest a new notation system for martensitic crystallography. The new notation system combines the original formulation of martensitic crystallography and Dirac notation, which provides a concise and flexible way to understand the crystallographic nature of martensitic transformations with a potential extensionality. A number of key results in martensitic crystallography are reexamined and generalized through the new notation.

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Gui, Xiangdong. "Crystallography applications: A comprehensive review." Applied and Computational Engineering 63, no. 1 (May 9, 2024): 176–80. http://dx.doi.org/10.54254/2755-2721/63/20241017.

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Crystallography is an essential scientific technique profoundly influencing our understanding of atomic and molecular structures in materials, providing insights into the arrangement and interactions of atoms. This review highlights crystallographys extensive applications across chemistry, biology, physics, and materials science, emphasizing its critical role and adaptability. The paper traces crystallographys historical development, outlines its fundamental principles, and celebrates its significant milestones and contributions to science. By revealing the complex structures and functions of compounds, from simple molecules to complex macromolecules, crystallography has catalyzed advancements in drug development, material innovation, and fundamental scientific understanding. The paper asserts crystallographys continued prominence in scientific research, with its application and influence steadily growing. Its pivotal in enhancing our understanding of matter, driving technological and material advancements, and offering solutions to complex scientific questions. Moreover, the review addresses the current challenges and future directions of crystallography, pointing out potential areas for innovation and improvement. As technology advances, crystallographys significance in various scientific disciplines remains indispensable, solidifying its position as a cornerstone of scientific inquiry and discovery. The paper concludes by reinforcing the techniques vital role in pushing the boundaries of science and technology.

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Otálora, Fermín, Juan Manuel García-Ruiz, Alfonso García-Caballero, and Martha Santana-Ibañez. "The Krystalla Project for the dissemination of crystallography." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1034. http://dx.doi.org/10.1107/s2053273314089657.

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"The ""Krystalla Project"" comprises a series of coordinated activities designed to promote crystallography and crystallization in society in the context of International Year of Crystallography (IYCr2014). "Krystalla" is a joint venture between the Laboratory of Crystallographic Studies of the Spanish National Research Council (CSIC) and Triana Science & Technology, a company specialized in the development of crystallization technology for research and dissemination activities. "Krystalla" aims to: a) Increase awareness of the society about the importance of crystallography and its role in everyday life. b) Promote the IYCr2014 and reflect on scientific knowledge and the role of science in our society. c) Inspire young people and encourage public participation through exhibitions, lectures and demonstrations. d) Illustrate the universality of science and encourage education and research in crystallography. Through the following activities: 1) The itinerant exhibition ""Crystals: a world to discover"" which will exemplify the applications of crystallography on our daily life and the fundamentals behind it. 2) A series of workshops on ""popular crystallography"" and ""crystallography"" for kids. 3) The National Crystallization Competition in the School [1]. 4) A ""Flamenco show" entitled ""The Crystal and the Rose"" blending the art of Flamenco with crystallographic concepts like symmetry, the contrasting geometries of crystals and living forms or the emergence of order from disorder. 5) A didactic edition of the successful documentary ""The Mystery of the Giant Crystals"" including the making-off of the movie, short videos explaining the fundamentals and applications of crystallization and scientific notes for teachers. 6) The webpage "The House of Crystals" exclusively dedicated to the dissemination of crystallography and crystallization. 7) A series of didactic guides to use well known movies as crystallographic teaching and popularization materials. 8) The IYCr2014 promotional video [2]."

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Torriani, Iris, Nivaldo Speziali, and José Sabino. "IYCr2014: Special Events Organized in Brazil - ABCr." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1318. http://dx.doi.org/10.1107/s2053273314086811.

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IYCr2014 activities of the Brazilian Crystallographic Association started last year, with its members actively participating in the First Latin American Congress of Crystallography (Oct.29-Nov.2, 2013) in Córdoba, Argentina. This meeting was a milestone to integrate the Latin American Crystallographic community, originating the Founding Act of the Latin American Crystallographic Association. After this event, groups from different parts of Brazil started planning activities for the celebration of IYCr2014. Some of the main events are: The EMBL sponsored the Structural and Biophysical Methods for Macromolecules in Solution course (Jan.19-26), that took place at the Univ. of Sao Paulo, within the Global Exchange Lecture Course Program. At IFSC-USP, a Macromolecular Crystallography School "from data processing to structure refinement and beyond" will be held on April 8-16, organized by CCCP4 and local researchers. At the annual meeting of the Braz. Chem. Soc. the symposium Past, Present and Future of Protein Crystallography in Brazil (26-29 May) is being organized. A Latin American Summit Meeting on Biological Crystallography and Complementary Methods will take place at the Brazilian Synchrotron Laboratory (22-24 Sept), with the presence of Nobel Prize laureate Ada Yonath. In the state of Minas Gerais, a Symposium on Evolution of Crystallography and a two month exhibition entitled Symmetry and diffraction: from the art to crystal structure in our daily lives will take place in October. Other exhibitions are also being planned with panels from the "100 Years of Crystallography" Grenoble team. An International Symposium on Crystallography will take place in Fortaleza/CE (UFC, 12-15 Oct.). Workshops and Lecture Courses on Appl. Crystallography (UFES, Vitoria- 23-25 May) and Rietveld methods (USP-SP, 1-5 Sep.) are also being announced. Two Open Lab activities are being planned with commercial sponsorship: Bruker-Axs (in Goiás–Oct.), Rigaku and Panalytical (SP, Aug. 20-21).

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Bacchi, Alessia, Nicola Corriero, Annalisa Guerri, Andrea Lenco, Chiara Massera, and Francesco Punzo. "Crystallography at your door." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1033. http://dx.doi.org/10.1107/s2053273314089669.

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The idea at the basis of the project 'Crystallography at your door' is to associate crystallography with cultural, artistic, and natural beauty by creating a virtual list of `Crystallographic sites in Italy'. One of the challenges that science in general has to face is to increase awareness of the impact that research has on daily life, culture and history. In addition, crystallography is not a discipline generally known to public, and while the words chemistry, physics, biology immediately bring to people at least some memories of lessons at high schools, crystallography remains an obscure term. However the natural beauty of crystals related to their regular shape, symmetry, colours has since the dawn of humankind fascinated people; even nowadays concepts related to crystals are widely used in marketing to convey to the buyers the idea of cleanliness, purity and freshness of many products, that are not necessarily related to crystalline materials. On the wave of IYCr2014 the Italian Crystallographic Association promotes initiatives to bring people closer to crystallography [1]; one of these is aimed at stimulating people to look around for places where crystallography may be seen 'in action' in all its facets: mines, saltworks, historical places related to the work of crystallographers, museums, and most of all buildings or masterpieces of art where symmetry has been exploited to create beauty. Italy has a unique strength in the artistic and cultural heritage fields; in the last years the public awareness towards the richness of Italy in this area has been growing and has being fostered by media and public institutions. A list of 'italian crystallographic sites' has been compiled and is being continuously extended on the IYCr2014 italian website[1]; it will be advertised at tourist offices and an applet for smartphones will be implemented.

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Zou, Xiaodong, and Sven Hovmöller. "Electron crystallography: imaging and single-crystal diffraction from powders." Acta Crystallographica Section A Foundations of Crystallography 64, no. 1 (December 21, 2007): 149–60. http://dx.doi.org/10.1107/s0108767307060084.

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The study of crystals at atomic level by electrons – electron crystallography – is an important complement to X-ray crystallography. There are two main advantages of structure determinations by electron crystallography compared to X-ray diffraction: (i) crystals millions of times smaller than those needed for X-ray diffraction can be studied and (ii) the phases of the crystallographic structure factors, which are lost in X-ray diffraction, are present in transmission-electron-microscopy (TEM) images. In this paper, some recent developments of electron crystallography and its applications, mainly on inorganic crystals, are shown. Crystal structures can be solved to atomic resolution in two dimensions as well as in three dimensions from both TEM images and electron diffraction. Different techniques developed for electron crystallography, including three-dimensional reconstruction, the electron precession technique and ultrafast electron crystallography, are reviewed. Examples of electron-crystallography applications are given. There is in principle no limitation to the complexity of the structures that can be solved by electron crystallography.

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Schmidt, Marius, Tim Graber, Robert Henning, and Vukica Srajer. "Five-dimensional crystallography." Acta Crystallographica Section A Foundations of Crystallography 66, no. 2 (February 18, 2010): 198–206. http://dx.doi.org/10.1107/s0108767309054166.

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A method for determining a comprehensive chemical kinetic mechanism in macromolecular reactions is presented. The method is based on five-dimensional crystallography, where, in addition to space and time, temperature is also taken into consideration and an analysis based on singular value decomposition is applied. First results of such a time-resolved crystallographic study are presented. Temperature-dependent time-resolved X-ray diffraction measurements were conducted on the newly upgraded BioCARS 14-ID-B beamline at the Advanced Photon Source and aimed at elucidating a comprehensive kinetic mechanism of the photoactive yellow protein photocycle. Extensive time series of crystallographic data were collected at two temperatures, 293 K and 303 K. Relaxation times of the reaction extracted from these time series exhibit measurable differences for the two temperatures, hence demonstrating that five-dimensional crystallography is feasible.

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Nam, Ki-Hyun. "Approach of Serial Crystallography II." Crystals 11, no. 6 (June 9, 2021): 655. http://dx.doi.org/10.3390/cryst11060655.

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Serial crystallography (SX) is an emerging X-ray crystallographic method for determining macromolecule structures. It can address concerns regarding the limitations of data collected by conventional crystallography techniques, which require cryogenic-temperature environments and allow crystals to accumulate radiation damage. Time-resolved SX studies using the pump-probe methodology provide useful information for understanding macromolecular mechanisms and structure fluctuation dynamics. This Special Issue deals with the serial crystallography approach using an X-ray free electron laser (XFEL) and synchrotron X-ray source, and reviews recent SX research involving synchrotron use. These reports provide insights into future serial crystallography research trends and approaches.

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Gražulis, Saulius, Amy Alexis Sarjeant, Peter Moeck, Jennifer Stone-Sundberg, Trevor J. Snyder, Werner Kaminsky, Allen G. Oliver, et al. "Crystallographic education in the 21st century." Journal of Applied Crystallography 48, no. 6 (October 13, 2015): 1964–75. http://dx.doi.org/10.1107/s1600576715016830.

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There are many methods that can be used to incorporate concepts of crystallography into the learning experiences of students, whether they are in elementary school, at university or part of the public at large. It is not always critical that those who teach crystallography have immediate access to diffraction equipment to be able to introduce the concepts of symmetry, packing or molecular structure in an age- and audience-appropriate manner. Crystallography can be used as a tool for teaching general chemistry concepts as well as general research techniques without ever having a student determine a crystal structure. Thus, methods for younger students to perform crystal growth experiments of simple inorganic salts, organic compounds and even metals are presented. For settings where crystallographic instrumentation is accessible (proximally or remotely), students can be involved in all steps of the process, from crystal growth, to data collection, through structure solution and refinement, to final publication. Several approaches based on the presentations in the MS92 Microsymposium at the IUCr 23rd Congress and General Assembly are reported. The topics cover methods for introducing crystallography to undergraduate students as part of a core chemistry curriculum; a successful short-course workshop intended to bootstrap researchers who rely on crystallography for their work; and efforts to bring crystallography to secondary school children and non-science majors. In addition to these workshops, demonstrations and long-format courses, open-format crystallographic databases and three-dimensional printed models as tools that can be used to excite target audiences and inspire them to pursue a deeper understanding of crystallography are described.

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Kastner, M. E. "Crystallographic CourseWare." Journal of Applied Crystallography 32, no. 2 (April 1, 1999): 327–31. http://dx.doi.org/10.1107/s0021889898011169.

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Crystallographic CourseWareis a set of computer animations and interactive exercises designed to assist undergraduate and introductory graduate students in their learning of crystallography. Topics discussed include crystal growth, plane- and space-group symmetry elements, unit cells and asymmetric units, reciprocal space, precession photographs, and an introduction to reading theInternational Tables for Crystallography.

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Vittal, Jagadese. "IYCr outcome in SE Asia." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1292. http://dx.doi.org/10.1107/s2053273314087075.

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Crystallography has been extensively practiced in a number of Asian countries such as India, China, Japan, S. Korea, Taiwan, Australia, New Zealand and Singapore, and to a lesser extent in Malaysia and Thailand for decades, but not in many parts of South East Asia. The International Year of Crystallography (IYCr 2014) provided an opportunity to reach out some of these countries to initiate or intensify the crystallographic activities in terms of workshops, conferences, crystal growing competition, etc. As a part of this initiative, the IUCr with the help of the Asian Crystallographic Association contacted various academicians and researchers in Malaysia, Thailand, Indonesia and Fiji to increase the awareness of the science of crystallography through various activities, to promote education and research in crystallography and to inspire young people through hand-on demonstration in school, among the activities planned in 2014. The speaker will collate the details of these activities and present in his talk. He will also discuss details of the Crystal Growing Challenge in Singapore among the other activities planned to celebrate IYCr 2014 in Singapore.

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Guerri, Annalisa, Giovanna Scapin, and Paola Spadon. "The International School of Crystallography: an example of continuing education." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1274. http://dx.doi.org/10.1107/s2053273314087257.

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2014 has been declared by UNESCO the International Year of Crystallography. Following the declaration, many initiatives have flourished with the intent of spreading the science and culture of crystallography, since among the major objectives of the IYCr2014 are increase of public awareness on the science of crystallography, promotion of education and research in all fields of crystallography and fostering of international collaborations. The International School of Crystallography is an internationally recognized meeting that was started in 1974 by Prof. Riva di Sanseverino, with the similar goals of promoting high level crystallographic education, scientific exchanges and collaborations. In 2014 the school celebrates its 40th year of activity. During these forty years, courses have been held on many different topics addressing all aspects of crystallography, from crystal growth theory to practical applications in drug discovery to the use of cutting edge technologies; students and teachers have been brought together in an environment that fostered high level scientific discussions as well as unique interpersonal relationships. Many of the students moved on to become well known personality in the crystallographic community, while retaining collaborations and friendships started during the School. Through these years the School teaching methods have also evolved, taking advantage of the fast technological progress of the past 10 years or so. The School offers both traditional lectures and practical computer-based workshops, to guarantee the students not only a theoretical background, but also hands-on experiences on applied crystallography. The dedication of the organizers and lecturers, the unconditioned support of the local staff, and the unique location of the School have made it a great success and a very popular meeting for generations of crystallographers.

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Serquis, Adriana, Laura Baqué, Federico Napolitano, Analía Soldati, and Diego Lamas. "Crystallography for teachers." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1042. http://dx.doi.org/10.1107/s2053273314089578.

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In this work we present and analysis of the influence of workshop activities performed in our city regarding the dissemination of crystallographic science in all educational levels. The organized workshops in honor of the IYCr are aimed to introduce crystallography to elementary and high schools teachers. The main goal is to improve teachers' knowledge in crystal formation and its techniques. This will allow teachers to elaborate laboratory projects that include crystallography principles according to their own students' level and to encourage the participation in the national and international crystal growing competition. Topics: 1. Introduction to crystallography 2. Atomic structure, chemical bonds and periodic table 3. Types of crystalline solids: metallic, ionic and covalent 4. Crystalline systems 5. Introduction to structure determination using X-ray diffraction 6. Crystal growing

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Pinkerton, A. Alan. "Why crystal structure analysis works: a one-dimensional crystallography teaching tool." Journal of Applied Crystallography 48, no. 3 (May 22, 2015): 901–5. http://dx.doi.org/10.1107/s1600576715007116.

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A teaching tool is proposed to help beginner students of crystallography understand how crystallographic calculations work. Examples of the most important methods taught in X-ray crystallography courses have been adapted to a one-dimensional hypothetical structure. All calculations can be carried out in class with a scientific calculator or by using a simple spreadsheet.

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De La Flor Martin, Gemma, Emre Tasci, Luis Elcoro, Samuel Vidal, Gotzon Madariaga, Juan Manuel Perez-Mato, and Mois I. Aroyo. "Crystallography online by the Bilbao Crystallographic Server." Acta Crystallographica Section A Foundations and Advances 73, a2 (December 1, 2017): C137. http://dx.doi.org/10.1107/s2053273317094359.

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Nespolo, Massimo. "Does mathematical crystallography still have a role in the XXI century?" Acta Crystallographica Section A Foundations of Crystallography 64, no. 1 (December 21, 2007): 96–111. http://dx.doi.org/10.1107/s0108767307044625.

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Mathematical crystallography is the branch of crystallography dealing specifically with the fundamental properties of symmetry and periodicity of crystals, topological properties of crystal structures, twins, modular and modulated structures, polytypes and OD structures, as well as the symmetry aspects of phase transitions and physical properties of crystals. Mathematical crystallography has had its most evident success with the development of the theory of space groups at the end of the XIX century; since then, it has greatly enlarged its applications, but crystallographers are not always familiar with the developments that followed, partly because the applications sometimes require some additional background that the structural crystallographer does not always possess (as is the case, for example, in graph theory). The knowledge offered by mathematical crystallography is at present only partly mirrored inInternational Tables for Crystallographyand is sometimes still enshrined in more specialist texts and publications. To cover this communication gap is one of the tasks of the IUCr Commission on Mathematical and Theoretical Crystallography (MaThCryst).

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Liu, Hongwei, and Jiangwen Liu. "SP2: a computer program for plotting stereographic projection and exploring crystallographic orientation relationships." Journal of Applied Crystallography 45, no. 1 (December 13, 2011): 130–34. http://dx.doi.org/10.1107/s0021889811049582.

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Stereographic projection is one of the most powerful research tools for crystallography in materials science. A new program for full operation of stereographic projections and in-depth exploration of crystallographic orientation relationships is described. It is specifically designed for materials researchers who are in need of tools for extensive crystallographic analysis. The difference from other popular commercial software for crystallography is that this program provides new options for users to plot and fully control stereographic projections of an arbitrary pole centre for an arbitrary crystal structure and to illustrate composite stereographic projections, which are necessary to explore the orientation relationships between two phases. The program is able to perform a range of essential crystallographic calculations.

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Gražulis, Saulius, Daniel Chateigner, Robert T. Downs, A. F. T. Yokochi, Miguel Quirós, Luca Lutterotti, Elena Manakova, Justas Butkus, Peter Moeck, and Armel Le Bail. "Crystallography Open Database – an open-access collection of crystal structures." Journal of Applied Crystallography 42, no. 4 (May 30, 2009): 726–29. http://dx.doi.org/10.1107/s0021889809016690.

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The Crystallography Open Database (COD), which is a project that aims to gather all available inorganic, metal–organic and small organic molecule structural data in one database, is described. The database adopts an open-access model. The COD currently contains ∼80 000 entries in crystallographic information file format, with nearly full coverage of the International Union of Crystallography publications, and is growing in size and quality.

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Ohsato, Hitoshi. "Crystallography and R&D for Material Science from Our Research: Electroceramics." Advanced Materials Research 11-12 (February 2006): 95–100. http://dx.doi.org/10.4028/www.scientific.net/amr.11-12.95.

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This article summarizes the work of the author’s lab based on crystallography. The topics are categorized in the following three fields: The first category is crystallographic analysis of materials, the second one is correlations between crystal structure and their properties, and the third one is crystallography for processing such as epitaxy, topotaxy and templates. The examples for these categories are: (1) multilayer ceramic capacitor (MLCC); (2) microwave dielectrics of tungstenbronze-type like solid solutions, and piezoelectric materials langasite (La3Ga5SiO14); (3) thin film growth of GaN or AlN on sapphire for example of epitaxy, hydroxy-apatite grown on diopside for topotaxy, and template growth of microwave dielectrics for template. Crystallography is useful in all studies, but is not almighty. Interdisciplinary study between crystallography and solid state physics is necessary to make clear the mechanism of the properties.

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Wall, Michael E. "Quantum crystallographic charge density of urea." IUCrJ 3, no. 4 (June 8, 2016): 237–46. http://dx.doi.org/10.1107/s2052252516006242.

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Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

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Grosse-Kunstleve, R. W., and P. D. Adams. "On the handling of atomic anisotropic displacement parameters." Journal of Applied Crystallography 35, no. 4 (July 18, 2002): 477–80. http://dx.doi.org/10.1107/s0021889802008580.

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A number of conventions for the parameterization of atomic anisotropic displacements are used in the literature and in crystallographic programs. Here we summarize the commonly used conventions, with a special emphasis on their application in macromolecular crystallography. We then describe a new software toolbox for the handling of the various parameterizations of atomic anisotropic displacements and their interconversion. All algorithms are integrated into the freely availableComputational Crystallography Toolbox.

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Dodson, Guy. "Dorothy Mary Crowfoot Hodgkin, O.M. 12 May 1910 – 29 July 1994." Biographical Memoirs of Fellows of the Royal Society 48 (January 2002): 179–219. http://dx.doi.org/10.1098/rsbm.2002.0011.

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Dorothy Hodgkin was an X-ray crystallographer whose scientific career began in the 1930s and finished in the 1990s; her research had a deep influence on modern crystallography, chemistry and biochemistry. She had a profound grasp of crystallography and a genius for applying its methods. Her research was driven by the conviction that the X-ray image was the best basis for understanding the chemistry and function of molecules.

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Fennick, Jacob R., J. Brandon Keith, Robert H. Leonard, Thanh N. Truong, and James P. Lewis. "A cyberenvironment for crystallography and materials science and an integrated user interface to the Crystallography Open Database and Predicted Crystallography Open Database." Journal of Applied Crystallography 41, no. 2 (March 8, 2008): 471–75. http://dx.doi.org/10.1107/s0021889808000381.

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With the advent and subsequent evolution of the Internet the ways in which computational crystallographic research is conducted have dramatically changed. Consequently, secure, robust and efficient means of accessing remote data and computational resources have become a necessity. At present scientists in computational crystallography access remote data and resourcesviaseparate technologies, namely SSH and Web services. Computational Science and Engineering Online (CSE-Online) combines these two methods into a single seamless environment while simultaneously addressing issues such as stability with regard to Internet interruption. Presently CSE-Online contains several applications which are useful to crystallographers; however, continued development of new tools is necessary. Toward this end a Java application capable of running in CSE-Online, namely the Crystallography Open Database User Interface (CODUI), has been developed, which allows users to search for crystal structures stored in the Crystallography Open Database and Predicted Crystallography Open Database, to export structural data for visualization, or to input structural data in other CSE-Online applications.

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Nazarenko, Alexander. "Crystallography Education for Non-Science College Students." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1268. http://dx.doi.org/10.1107/s2053273314087312.

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New applications of crystallographic methods made it necessary to teach crystallography to students with limited background in physics and chemistry. In this case, classic approach to crystallography with mandatory study of space group and physics of X-ray diffraction is not feasible. We suggest an alternative direction: (1) introduction to experimental procedures and data collection for polycrystalline and (possibly) monocrystalline samples, (2) raw data processing and use of databases for identification of known crystalline materials. Instead of establishing a crystal structure of a new compound, our goal is limited to reliable identification of known one. With this approach, X-ray diffractometer appears to be one of many tools in analytical laboratory, and crystallographic data can be combined with results coming from multiple techniques such as Raman, IR, NMR, and mass-spectroscopy. Possible modifications of data collection and data processing procedures will be discussed. This presentation is based our experience with teaching various instrumental methods (including X-ray Crystallography) for Forensic and art conservation students at SUNY College at Buffalo.

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Nam, Ki. "Sample Delivery Media for Serial Crystallography." International Journal of Molecular Sciences 20, no. 5 (March 4, 2019): 1094. http://dx.doi.org/10.3390/ijms20051094.

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X-ray crystallographic methods can be used to visualize macromolecules at high resolution. This provides an understanding of molecular mechanisms and an insight into drug development and rational engineering of enzymes used in the industry. Although conventional synchrotron-based X-ray crystallography remains a powerful tool for understanding molecular function, it has experimental limitations, including radiation damage, cryogenic temperature, and static structural information. Serial femtosecond crystallography (SFX) using X-ray free electron laser (XFEL) and serial millisecond crystallography (SMX) using synchrotron X-ray have recently gained attention as research methods for visualizing macromolecules at room temperature without causing or reducing radiation damage, respectively. These techniques provide more biologically relevant structures than traditional X-ray crystallography at cryogenic temperatures using a single crystal. Serial femtosecond crystallography techniques visualize the dynamics of macromolecules through time-resolved experiments. In serial crystallography (SX), one of the most important aspects is the delivery of crystal samples efficiently, reliably, and continuously to an X-ray interaction point. A viscous delivery medium, such as a carrier matrix, dramatically reduces sample consumption, contributing to the success of SX experiments. This review discusses the preparation and criteria for the selection and development of a sample delivery medium and its application for SX.

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Romoli, Filippo, Estelle Mossou, Maxime Cuypers, Peter van der Linden, Philippe Carpentier, Sax A. Mason, V. Trevor Forsyth, and Sean McSweeney. "SPINE-compatible `carboloops': a new microshaped vitreous carbon sample mount for X-ray and neutron crystallography." Acta Crystallographica Section F Structural Biology Communications 70, no. 5 (April 15, 2014): 681–84. http://dx.doi.org/10.1107/s2053230x14005901.

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A novel vitreous carbon mount for macromolecular crystallography, suitable for neutron and X-ray crystallographic studies, has been developed. The technology described here is compatible both with X-ray and neutron cryo-crystallography. The mounts have low density and low background scattering for both neutrons and X-rays. They are prepared by laser cutting, allowing high standards of production quality, the ability to custom-design the mount to specific crystal sizes and large-scale production.

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Bernhardt, Paul V., Raymond M. Carman, and Tri T. Le. "The Stereo Structures of Some Mycophenolic Acid Derivatives." Australian Journal of Chemistry 60, no. 5 (2007): 354. http://dx.doi.org/10.1071/ch06481.

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Downing, Kenneth H., and Huilin Li. "Accurate Recording and Measurement of Electron Diffraction Data in Structural and Difference Fourier Studies of Proteins." Microscopy and Microanalysis 7, no. 5 (September 2001): 407–17. http://dx.doi.org/10.1007/s10005-001-0014-2.

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AbstractMany of the techniques that have been developed in X-ray crystallography are being applied in electron crystallographic studies of proteins. Electron crystallography has the advantage of measuring structure factor phases directly from high resolution images with an accuracy substantially higher than is common in X-ray crystallography. However, electron diffraction amplitudes are often not as precise as those obtained in X-ray work. We discuss here some approaches to maximizing the reliability of the diffraction amplitudes through choice of exposure and data processing schemes. With accurate measurement of diffraction data, Fourier difference methods can be used in electron crystallographic studies of small, localized changes of proteins that exist in two-dimensional crystals. The mathematical basis for the power of these methods in detecting small changes is reviewed. We then discuss several issues related to optimizing the quality of the diffraction data and derive an expression for the best exposure for recording diffraction patterns. An application of Fourier difference maps in localizing drug binding sites on the protein tubulin is discussed.

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Chen, Yu-Sheng, Harold Brewer, Mati Meron, and Jim Viccaro. "Advanced Crystallographic Program at ChemMatCARS at Advanced Photon Source." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1727. http://dx.doi.org/10.1107/s2053273314082722.

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ChemMatCARS, a state-of-the-art synchrotron-based national facility for Chemistry and Materials Science located at the Advanced Photon Source (APS), maintains dedicated advanced crystallographic programs for small molecule which include photo-crystallography, high resolution charge density studies, high pressure (<10 GPa) chemical crystallography using a diamond anvil cell(DAC), ultra-low temperature crystallography using open flow Helium at ~10 K, and element-specific resonant diffraction and diffraction anomalous fine structure (DAFS) (tunable energy from 5 to 70 keV). High throughput micro-crystallography benefits from a new sample preparation environment and a fast data collection strategy to enable measurements on air-sensitive samples in fewer than 5 minutes. This work is typically done by cooling the sample with cryogenic open flow nitrogen or helium. These new capabilities will impact the development of new materials to meet emerging challenges in energy, environment and life sciences. This poster focuses on the above scientific research activities and provides information on how to apply for beam time.

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Gevorkov, Yaroslav, Anton Barty, Wolfgang Brehm, Thomas A. White, Aleksandra Tolstikova, Max O. Wiedorn, Alke Meents, Rolf-Rainer Grigat, Henry N. Chapman, and Oleksandr Yefanov. "pinkIndexer – a universal indexer for pink-beam X-ray and electron diffraction snapshots." Acta Crystallographica Section A Foundations and Advances 76, no. 2 (January 10, 2020): 121–31. http://dx.doi.org/10.1107/s2053273319015559.

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A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink-beam X-ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit-cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink-beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi-monochromatic X-rays and with electrons the algorithm indexed more patterns than other programs tested.

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Gu, X. F., T. Furuhara, and W. Z. Zhang. "PTCLab: free and open-source software for calculating phase transformation crystallography." Journal of Applied Crystallography 49, no. 3 (May 11, 2016): 1099–106. http://dx.doi.org/10.1107/s1600576716006075.

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PTCLab(Phase Transformation Crystallography Lab) is free and open-source software to calculate the crystallographic features formed during a phase transformation, such as orientation relationship, interface orientation, interfacial structureetc. This program covers the crystallographic theories for both martensitic and diffusional transformation and allows users to represent the results in stereographic projection. The crystallographic models treated inPTCLabinclude the classical phenomenological theory of martensite crystallography (PTMC), the double shear version of PTMC, the invariant line model, O-lattice theory, the O-line model, the recently developed three-dimensional near coincidence site method, the edge-to-edge matching model and variant selection analysis. In addition, a number of basic crystallographic calculations for single or multiple crystal structures can be performed with the calculation pad. High-quality composite stereographic projection and electron diffraction patterns can be also obtained by the present application.PTCLabis written in Python, runnable cross platform, and is distributed at https://sourceforge.net/projects/tclab/.

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Malaspina, Lorraine A., Alessandro Genoni, and Simon Grabowsky. "lamaGOET: an interface for quantum crystallography." Journal of Applied Crystallography 54, no. 3 (April 16, 2021): 987–95. http://dx.doi.org/10.1107/s1600576721002545.

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In quantum crystallography, theoretical calculations and crystallographic refinements are closely intertwined. This means that the employed software must be able to perform both quantum-mechanical calculations and crystallographic least-squares refinements. So far, the program Tonto is the only one able to do that. The lamaGOET interface described herein deals with this issue since it interfaces dedicated quantum-chemical software (the widely used Gaussian package and the specialized ELMOdb program) with the refinement capabilities of Tonto. Three different flavours of quantum-crystallographic refinements of the dipetide glycyl-L-threonine dihydrate are presented to showcase the capabilities of lamaGOET: Hirshfeld atom refinement (HAR), HAR-ELMO, namely HAR coupled with extremely localized molecular orbitals, and X-ray constrained wavefunction fitting.

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Brown, I. David, and Brian McMahon. "CIF: the computer language of crystallography." Acta Crystallographica Section B Structural Science 58, no. 3 (May 29, 2002): 317–24. http://dx.doi.org/10.1107/s0108768102003464.

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The Crystallographic Information File (CIF) was adopted in 1990 by the International Union of Crystallography as a file structure for the archiving and distribution of crystallographic information. The CIF standard is now well established and is in regular use for reporting crystal structure determinations to Acta Crystallographica and other journals. The structure of CIF is flexible and extensible and is compatible with other evolving standards. It is well suited to relational and object-oriented models, and is being adopted by the crystallographic databases. This paper reviews the development of CIF and describes its salient features. Future extension of the standard to include implementation of methods will allow CIF to exploit the potential of advanced information-handling software.

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Winter, G. "xia2: an expert system for macromolecular crystallography data reduction." Journal of Applied Crystallography 43, no. 1 (December 1, 2009): 186–90. http://dx.doi.org/10.1107/s0021889809045701.

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An expert system for macromolecular crystallography data reduction is presented, which builds on existing software to automate the complete data reduction process from images to merged structure factor amplitudes. This can automatically identify multi-wedge, multi-pass and multiwavelength data sets and includes explicit procedures to test for crystallographic special cases. With the push towards high-thoughput crystallography at synchrotron beamlines and automation of structure solution, the ability to reduce data with no user input fills an important gap in the pipeline.

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Glazer, A. Michael, Mois I. Aroyo, and André Authier. "Seitz symbols for crystallographic symmetry operations." Acta Crystallographica Section A Foundations and Advances 70, no. 3 (March 14, 2014): 300–302. http://dx.doi.org/10.1107/s2053273314004495.

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The aim of this report is to describe the Seitz notation for symmetry operations adopted by the Commission on Crystallographic Nomenclature as the standard convention for Seitz symbolism of the International Union of Crystallography. The established notation follows the existing crystallographic conventions in the descriptions of symmetry operations.

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Ngome Abiaga, Jean-Paul. "UNESCO activities in Africa for the 2014 International Year of Crystallography (IYCr)." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1289. http://dx.doi.org/10.1107/s2053273314087105.

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Following the United Nations General Assembly (Decision A/66/L.51) declaration of 2014 as the International Year of Crystallography (IYCr2014), UNESCO and IUCr received a strong mandate to coordinate the activities of the Year in order to tackle the global disaffection from science and scientific careers, namely in crystallography, that threatens scientific enterprise innovation and sustainability and, consequently, the prospects for using science for development, especially in Africa. In addition, the crystallography capacity-gap between the wealthiest and the poorest regions of the world is increasing due to brain drain, the weakness of local expertise, the absence of linkage between science policy and the regional community of crystallographers, as well as the lack of inclusion of Africa in international scientific cooperation. For developing countries in Africa, it is therefore vital to be in a position to exploit the opportunities that crystallography and the IYCr2014 offer in terms of building, nurturing and maintaining a critical mass of highly qualified, innovative scientists, students and engineers in crystallography-related fields. For all those reasons, UNESCO seizes the opportunities presented by the International Year to foster crystallography education, research and cooperation and its use and applications, which are providing solutions to some of the developmental challenges that Africa is facing today. Some of the UNESCO/IUCr flagships initiatives echoing to this strategy are both the IUCr-UNESCO OpenLabs (a network of operational crystallographic laboratories) in Africa and the Regional Summit meeting in Bloemfontein, South Africa.

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Pérez-Huerta, Alberto, Maggie Cusack, and Paul Dalbeck. "Crystallographic contribution to the vital effect in biogenic carbonates Mg/Ca thermometry." Earth and Environmental Science Transactions of the Royal Society of Edinburgh 102, no. 1 (March 2011): 35–41. http://dx.doi.org/10.1017/s1755691011010036.

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ABSTRACTThe processes involved in vital effects, defined as biological processes overriding environmental signals, are not well understood and this hampers the interpretation of environmental parameters such as seawater temperature. Insufficient knowledge is available about changes in physico-chemical parameters, in particular those related to crystallography, associated with biomineral formation and emplacement. This paper assesses the influence of crystallography on Mg2+ concentration and distribution in calcite biominerals of bivalved marine organisms, mussels and rhynchonelliform brachiopods, and considers the implications for Mg/Ca thermometry. In the mussel Mytilus edulis, changes in Mg2+ are not associated with crystallography; but in the brachiopod Terebratulina retusa, increases in Mg2+ concentrations (∼0·5–0·6 wt. ) are associated with the {0001 planes of calcite biominerals. A comparison between mussels and brachiopods with avian eggshells, which form at constant ambient temperature, also reveals that there is at least a common 0·1 wt. variation in magnesium concentration in these calcite biomineral systems unrelated to temperature or crystallography. Results demonstrate that the integration of contextual crystallographic, biological and chemical information may be important to extract accurate environmental information from biominerals.

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Warren, Anna, Lynne Thomas, and Claire Murray. "Crystallography for the People." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1045. http://dx.doi.org/10.1107/s2053273314089542.

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The British Crystallographic Association (BCA) has engaged in public outreach projects over the past two years, aimed at communicating the basic principles and applications of crystallography to the general public, especially in light of the Bragg Centenary Celebrations and the International Year of Crystallography. Based on an activity developed by the Young Crystallographers group of the BCA called "The Structure of Stuff is Sweet", we have developed a pack which can be used as a walk-up stand at science fairs and festivals, workshops and as science busking in pubs. The activities all focus on highlighting the relevance of crystallography to everyday life and are eye-catching to attract an audience. The biggest of the activities has been the UK Big Bang Fair which took place in both March 2013 and March 2014 in London and Birmingham, respectively. This is a very large science fair for schools and families to learn about different aspects of Science and Engineering, with over 75,000 people attending. The Science and Technology Facilities Council in the UK and the BCA funded a crystallography stand in collaboration with Diamond and ISIS. The stand had appeal to both young and old alike, and there was the opportunity to make unit cells from marshmallows, crystallise lysozyme, and to learn about the principles of diffraction using a lego beamline! We had a team of around 40 volunteers from Universities and institutions across the UK covering biological, chemical and physical crystallography. An outline of the events, pictures and comments from participants are presented, as well as our plans for future events building on these foundations to further strengthen the BCA's engagement with the wider community and to raise the profile of crystallography in the public domain. Please come to the poster to find out more about the BCA, and what we do.

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Wolff, Alexander M., Iris D. Young, Raymond G. Sierra, Aaron S. Brewster, Michael W. Martynowycz, Eriko Nango, Michihiro Sugahara, et al. "Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals." IUCrJ 7, no. 2 (February 26, 2020): 306–23. http://dx.doi.org/10.1107/s205225252000072x.

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Innovative new crystallographic methods are facilitating structural studies from ever smaller crystals of biological macromolecules. In particular, serial X-ray crystallography and microcrystal electron diffraction (MicroED) have emerged as useful methods for obtaining structural information from crystals on the nanometre to micrometre scale. Despite the utility of these methods, their implementation can often be difficult, as they present many challenges that are not encountered in traditional macromolecular crystallography experiments. Here, XFEL serial crystallography experiments and MicroED experiments using batch-grown microcrystals of the enzyme cyclophilin A are described. The results provide a roadmap for researchers hoping to design macromolecular microcrystallography experiments, and they highlight the strengths and weaknesses of the two methods. Specifically, we focus on how the different physical conditions imposed by the sample-preparation and delivery methods required for each type of experiment affect the crystal structure of the enzyme.

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40

Ališanka, Eugenius, and H. L. Hix. "Crystallography." Iowa Review 27, no. 2 (July 1997): 89–90. http://dx.doi.org/10.17077/0021-065x.4900.

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Gesing, Thorsten M. "Crystallography." Ore Geology Reviews 12, no. 1 (April 1997): 58. http://dx.doi.org/10.1016/s0169-1368(96)00015-7.

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42

Buck, Matthias. "Crystallography." Structure 11, no. 7 (July 2003): 735–36. http://dx.doi.org/10.1016/s0969-2126(03)00130-8.

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Hochella, Michael F. "Crystallography." Geochimica et Cosmochimica Acta 60, no. 19 (October 1996): 3762. http://dx.doi.org/10.1016/0016-7037(96)83281-9.

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44

Champness, P. E. "Crystallography." Lithos 38, no. 1-2 (July 1996): 107–8. http://dx.doi.org/10.1016/0024-4937(95)00041-0.

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45

Halfpenny, J. "Crystallography." Physics in Technology 17, no. 4 (July 1986): 196. http://dx.doi.org/10.1088/0305-4624/17/4/412.

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46

Young, Davis A. "Crystallography." Earth-Science Reviews 36, no. 3-4 (August 1994): 265–66. http://dx.doi.org/10.1016/0012-8252(94)90077-9.

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Bodenbender, Brian E., and William I. Ausich. "Skeletal crystallography and crinoid calyx architecture." Journal of Paleontology 74, no. 1 (January 2000): 52–66. http://dx.doi.org/10.1017/s0022336000031231.

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In the first broad survey of skeletal crystallography in fossil crinoids, we examine 10 Ordovician species representing five orders and apply crystallographic data to questions of crinoid phylogeny, homology, and development. Orientations ofccrystallographic axes in the large calcite crystals that form the skeletal plates of the crinoid calyx vary systematically according to the position of each plate on the calyx. Plates lower on the calyx have axes more inclined toward the stem attachment than are axes from plates higher on the calyx. Although most specimens display this general pattern, exact orientations vary widely between species with no discernible relationship to phylogeny. Furthermore, the topological pattern of variation does not correlate with the order of addition of plates to the calyx during growth.Lack of a phylogenetic signal among diverse crinoids early in the clade's history implies that crystallographic data will be of limited use to high-level phylogenetic studies within crinoids. Neither does skeletal crystallography strongly favor any of several competing interpretations of homologies among major crinoid calyx plates. Crystallographic data are informative, however, for some minor skeletal plates. Brachial plates havecaxes that roughly parallel the surface of the plate, whereas interbrachial plates have perpendicularcaxes, suggesting that distinct generative processes produce these plates. Anal plates have orientations similar to interbrachials, suggesting similar developmental mechanisms.Althoughcaxes have regular orientations relative to plate morphology within a specimen,aaxes show extensive intraspecimen variability with respect to plate morphology.

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FUJII, Kotaro. "Grown by Crystallography and Grow Crystallography." Nihon Kessho Gakkaishi 56, no. 5 (2014): 336–37. http://dx.doi.org/10.5940/jcrsj.56.336.

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Kurisu, Genji, Yoko Sugawara, Atsushi Nakagawa, and Masaki Takata. "Japanese Science & Technology with Crystallography." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1309. http://dx.doi.org/10.1107/s2053273314086902.

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Divers Japanese Science and Technology has advanced together with the progress of crystallography in biology, chemistry, physics, materials science, metallurgy, electronics, engineering, geoscience, etc. Based on the highly scientific and crystallographic technology, Japan has been a great contributor in developing of high-end X-ray generator, electron microscope as well as large scale Photon Science facilities, such as Photon Factory (SR), SPring-8 (SR), J-PARC (Neutron) and SACLA (XFEL). Under such background, we promote IYCr2014 with the partnership of 36 academic societies in the field of pure and applied sciences. In the last half-century, developments in crystallography have also helped thriving manufacturing sectors such as the semiconductor, the iron and steel, the pharmaceuticals, the electronics, the textile, and the chemical industries. Some of the recent impressive outcomes in Japan are fundamental findings of photosynthesis [1] and pristine asteroid [2]. Crystallography in Japan keeps promoting our nationwide projects grappling with global problems such as environment and food, and will contribute to realize a sustainable society.

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Bucio, Lauro, and Irma Araceli Belio-Reyes. "Some Crystallographic Activities Organized in Mexico." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C1295. http://dx.doi.org/10.1107/s205327331408704x.

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The Mexican Society of Crystallography (SMCr) has 19 years old; 14 Regional Delegations (red points in the map below); has celebrated six national meetings (each one with audiences of around 250, red points with circles in the map below); and several courses, workshops, conferences along its lifespan. Also around 50 monographs have been produced, with some videos, games and souvenirs related with crystallography. A lot of them have been designed for improving the teaching of crystallography in graduate and postgraduate programs. Visits to the giant crystals of gypsum in the locality of Naica in the mexican state of Chihuahua, were organized by the SMCr with the kindly permission of Peñoles Company. Documents concerning to the history of crystallography in Mexico have been published by A. Cordero-Borboa [1-3]. On 2014, the SMCr will celebrate the IYCr,with organizing several activities and its seventh national meeting. With other Latin American countries will join to the initiative of found the Latin American Crystallographic Association (LACA) and its incorporation as Regional Associate of the International Union of Crystallography (IUCr). In the next images, circling the map of Mexico, starting from the upper left and following clockwise sense: cave of swords; gem (workshop on gemology); giant crystals of gypsum in Naica; crystal drawings (mineralogy for kids workshop); workshop on the Rietveld method; mineralogy for kids workshop; workshop on crystal growth of proteins.

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Journal articles on the topic 'Crystallography'

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