Forthcoming article in Acta Crystallographica Section A Foundations and Advances
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Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.en-gbCopyright (c) 2015 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttp://journals.iucr.orgurn:issn:0108-7673Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.text/htmlActa Crystallographica Section A Foundations and Advancestextdaily12002-01-01T00:00+00:00med@iucr.orgActa Crystallographica Section A Foundations and AdvancesCopyright (c) 2015 International Union of Crystallographyurn:issn:0108-7673Forthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
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Still imagePartial order among the 14 Bravais types of lattices: basics and applications
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The partial order among Bravais types of lattices obtained by considering special cases is derived from their space group symmetry and applied to continuous equi-translation phase transitions.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Grimmerdoi:10.1107/S2053273314027351International Union of CrystallographyThe partial order among Bravais types of lattices obtained by considering special cases is derived from their space group symmetry and applied to continuous equi-translation phase transitions.enThe partial order among Bravais types of lattices obtained by considering special cases is derived from their space group symmetry and applied to continuous equi-translation phase transitions.text/htmlPartial order among the 14 Bravais types of lattices: basics and applicationstextTwinning of aragonite – the crystallographic orbit and sectional layer group approach
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The mimetic twinning of aragonite is explained by the high degree of pseudo-symmetry of the crystallographic orbits and the action of the twin operation on the structure slices which form the composition surface.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Marzouki et al.doi:10.1107/S2053273314027156International Union of CrystallographyThe mimetic twinning of aragonite is explained by the high degree of pseudo-symmetry of the crystallographic orbits and the action of the twin operation on the structure slices which form the composition surface.enThe mimetic twinning of aragonite is explained by the high degree of pseudo-symmetry of the crystallographic orbits and the action of the twin operation on the structure slices which form the composition surface.text/htmlTwinning of aragonite – the crystallographic orbit and sectional layer group approach textDiffuse multiple scattering
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A new form of diffraction lines similar to Rutherford, Kikuchi and Kossel lines has been identified. They can be used to eliminate the need for sample/source matching in Lonsdale's triple convergent line method in lattice-parameter determination.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733A. G. A. Nisbet et al.doi:10.1107/S2053273314026515International Union of CrystallographyA new form of diffraction lines similar to Rutherford, Kikuchi and Kossel lines has been identified. They can be used to eliminate the need for sample/source matching in Lonsdale's triple convergent line method in lattice-parameter determination.enDIFFUSE SCATTERING; MULTIPLE SCATTERING; KOSSEL LINES; KIKUCHI LINES; STRAIN; LATTICE PARAMETERSA new form of diffraction lines similar to Rutherford, Kikuchi and Kossel lines has been identified. They can be used to eliminate the need for sample/source matching in Lonsdale's triple convergent line method in lattice-parameter determination.text/htmlDiffuse multiple scatteringtextSHELXT – Integrated space-group and crystal structure determination
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SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733George M. Sheldrickdoi:10.1107/S2053273314026370International Union of CrystallographySHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.enPLEASE PROVIDE FOUR OR FIVE KEYWORDSSHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.text/htmlSHELXT – Integrated space-group and crystal structure determinationtextGroup-theoretical analysis of aperiodic tilings from projections of higher-dimensional lattices Bn
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Mehmet Koca et al.doi:10.1107/S2053273314025492International Union of CrystallographyenLATTICES; COXETER-WEYL GROUPS; STRIP PROJECTION; CUT-AND-PROJECT TECHNIQUE; QUASICRYSTALLOGRAPHY; APERIODIC TILINGStext/htmlGroup-theoretical analysis of aperiodic tilings from projections of higher-dimensional lattices BntextA simple approach to estimate isotropic displacement parameters for hydrogen atoms
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A simple approach to estimate temperature-dependent isotropic motion of hydrogen atoms is proposed. The model is validated against experimental data.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Madsen and Hoserdoi:10.1107/S2053273314025133International Union of CrystallographyA simple approach to estimate temperature-dependent isotropic motion of hydrogen atoms is proposed. The model is validated against experimental data.enPLEASE PROVIDE KEYWORDSA simple approach to estimate temperature-dependent isotropic motion of hydrogen atoms is proposed. The model is validated against experimental data.text/htmlA simple approach to estimate isotropic displacement parameters for hydrogen atomstextGeneralized Penrose tiling as a quasilattice for decagonal quasicrystal structure analysis
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The article describes decorated generalized Penrose tiling as a potential quasilattice for models of decagonal quasicrystals. Its advantage over the conventional Penrose tiling is that its long-range order can be continuously changed if the tile decoration is fixed.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Maciej Chodyn et al.doi:10.1107/S2053273314024917International Union of CrystallographyThe article describes decorated generalized Penrose tiling as a potential quasilattice for models of decagonal quasicrystals. Its advantage over the conventional Penrose tiling is that its long-range order can be continuously changed if the tile decoration is fixed.enPLEASE PROVIDE KEYWORDSThe article describes decorated generalized Penrose tiling as a potential quasilattice for models of decagonal quasicrystals. Its advantage over the conventional Penrose tiling is that its long-range order can be continuously changed if the tile decoration is fixed.text/htmlGeneralized Penrose tiling as a quasilattice for decagonal quasicrystal structure analysistextDensity- and wavefunction-normalized Cartesian spherical harmonics for l ≤ 20
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Cartesian real spherical harmonics for l ≤ 20 and the corresponding normalization factors for the deformation density functions with an accuracy to 35 significant figures have been generated using the Wolfram Mathematica software and converted to a Fortran90 code.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Michael and Volkovdoi:10.1107/S2053273314024838International Union of CrystallographyCartesian real spherical harmonics for l ≤ 20 and the corresponding normalization factors for the deformation density functions with an accuracy to 35 significant figures have been generated using the Wolfram Mathematica software and converted to a Fortran90 code.enPLEASE PROVIDE FOUR OR FIVE KEYWORDSCartesian real spherical harmonics for l ≤ 20 and the corresponding normalization factors for the deformation density functions with an accuracy to 35 significant figures have been generated using the Wolfram Mathematica software and converted to a Fortran90 code.text/htmlDensity- and wavefunction-normalized Cartesian spherical harmonics for l ≤ 20textThe affine and Euclidean normalizers of the subperiodic groups
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The affine and Euclidean normalizers of the subperiodic groups are derived and listed.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Brian Kevin VanLeeuwen et al.doi:10.1107/S2053273314024395International Union of CrystallographyThe affine and Euclidean normalizers of the subperiodic groups are derived and listed.enSUBPERIODIC GROUPS; NORMALIZERS; AFFINE NORMALIZERS; EUCLIDEAN NORMALIZERSThe affine and Euclidean normalizers of the subperiodic groups are derived and listed.text/htmlThe affine and Euclidean normalizers of the subperiodic groupstextMathematical aspects of molecular replacement. III. Properties of space groups preferred by proteins in the Protein Data Bank
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733G. Chirikjian et al.doi:10.1107/S2053273314024358International Union of CrystallographyenPLEASE PROVIDE KEYWORDStext/htmlMathematical aspects of molecular replacement. III. Properties of space groups preferred by proteins in the Protein Data BanktextSymmetry groups associated with tilings on a flat torus
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This work investigates symmetry and color-symmetry properties of transitive tilings embedded on a flat torus and their geometric realizations as tilings on a round torus. The realizations are employed to model nanotori.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Mark L. Loyola et al.doi:10.1107/S205327331402419XInternational Union of CrystallographyThis work investigates symmetry and color-symmetry properties of transitive tilings embedded on a flat torus and their geometric realizations as tilings on a round torus. The realizations are employed to model nanotori.enNANOTORI; FLAT TORUS; SYMMETRY GROUPS; COLOR SYMMETRYThis work investigates symmetry and color-symmetry properties of transitive tilings embedded on a flat torus and their geometric realizations as tilings on a round torus. The realizations are employed to model nanotori.text/htmlSymmetry groups associated with tilings on a flat torustextNuclear-weighted X-ray maximum entropy method – NXMEM
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NXMEM is a new method to reconstruct pseudo nuclear-density distributions from X-ray diffraction data. It is validated against simulated and experimental data on two disordered systems, PbTe and Ba8Ga16Sn30.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Sebastian Christensen et al.doi:10.1107/S2053273314024103International Union of CrystallographyNXMEM is a new method to reconstruct pseudo nuclear-density distributions from X-ray diffraction data. It is validated against simulated and experimental data on two disordered systems, PbTe and Ba8Ga16Sn30.enMAXIMUM ENTROPY METHOD; X-RAY DIFFRACTION; DISORDERED STRUCTURES; NUCLEAR DENSITY DISTRIBUTION; THERMOELECTRICITY; PBTE; CLATHRATES; BA8GA16SN30NXMEM is a new method to reconstruct pseudo nuclear-density distributions from X-ray diffraction data. It is validated against simulated and experimental data on two disordered systems, PbTe and Ba8Ga16Sn30.text/htmlNuclear-weighted X-ray maximum entropy method – NXMEMtextDirect phasing of protein crystals with high solvent content
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An iterative transform algorithm is proposed for extracting the phases of X-ray reflections directly from the diffraction intensity data of protein crystals with high solvent content. Examples of successful trial calculations carried out with real diffraction data are presented.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733He and Sudoi:10.1107/S2053273314024097International Union of CrystallographyAn iterative transform algorithm is proposed for extracting the phases of X-ray reflections directly from the diffraction intensity data of protein crystals with high solvent content. Examples of successful trial calculations carried out with real diffraction data are presented.enAB INITIO PHASING; PROTEIN CRYSTALLOGRAPHY; HYBRID INPUT-OUTPUT ALGORITHM; SOLVENT FLATTENINGAn iterative transform algorithm is proposed for extracting the phases of X-ray reflections directly from the diffraction intensity data of protein crystals with high solvent content. Examples of successful trial calculations carried out with real diffraction data are presented.text/htmlDirect phasing of protein crystals with high solvent contenttextAn alternative method for the calculation of joint probability distributions. Application to the expectation of the triplet invariant
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An explanation is given of the method for the calculation of expectation values by sampling over atomic distributions.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733J. Brosiusdoi:10.1107/S2053273314023560International Union of CrystallographyAn explanation is given of the method for the calculation of expectation values by sampling over atomic distributions.enFUNCTIONAL INTEGRATION; DIRECT METHODS; PHASE DETERMINATIONAn explanation is given of the method for the calculation of expectation values by sampling over atomic distributions.text/htmlAn alternative method for the calculation of joint probability distributions. Application to the expectation of the triplet invarianttextScanning of two-dimensional space groups
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Scanning tables of two-dimensional space groups are presented.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Daniel Litvindoi:10.1107/S2053273314022384International Union of CrystallographyScanning tables of two-dimensional space groups are presented.enSCANNING; FRIEZE GROUPS; TWO-DIMENSIONAL SPACE GROUPSScanning tables of two-dimensional space groups are presented.text/htmlScanning of two-dimensional space groupstextThe anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment – Olex2 dissected
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An in-depth presentation is given of olex2.refine, the new refinement engine integrated in the Olex2 program.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Luc J. Bourhis et al.doi:10.1107/S2053273314022207International Union of CrystallographyAn in-depth presentation is given of olex2.refine, the new refinement engine integrated in the Olex2 program.enSMALL MOLECULES; REFINEMENT; CONSTRAINTS; RESTRAINTS; LEAST SQUARES; OLEX2An in-depth presentation is given of olex2.refine, the new refinement engine integrated in the Olex2 program.text/htmlThe anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment – Olex2 dissectedtextHigh-symmetry embeddings of interpenetrating periodic nets. Essential rings and patterns of catenation
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Crystallographic and catenation data are given for embeddings of interpenetrating sets of common 2- and 3-periodic nets.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Bonneau and O'Keeffedoi:10.1107/S2053273314019950International Union of CrystallographyCrystallographic and catenation data are given for embeddings of interpenetrating sets of common 2- and 3-periodic nets.enPERIODIC NETS; INTERPENETRATING NETS; CATENATION; POLYCATENATIONCrystallographic and catenation data are given for embeddings of interpenetrating sets of common 2- and 3-periodic nets.text/htmlHigh-symmetry embeddings of interpenetrating periodic nets. Essential rings and patterns of catenationtextAnalysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method
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This report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically and physically sensible models for guest structural determination.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Timothy R. Ramadhar et al.doi:10.1107/S2053273314019573International Union of CrystallographyThis report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically and physically sensible models for guest structural determination.enX-RAY CRYSTALLOGRAPHY; CRYSTALLINE SPONGE METHOD; METAL-ORGANIC FRAMEWORK; SINGLE-CRYSTAL-TO-SINGLE-CRYSTAL TRANSFORMATION; SYNCHROTRON RADIATIONThis report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically and physically sensible models for guest structural determination.text/htmlAnalysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge methodtextFrom direct-space discrepancy functions to crystallographic least squares
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Crystallographic least-squares properties are derived from discrepancy functions working in direct space.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Carmelo Giacovazzodoi:10.1107/S2053273314019056International Union of CrystallographyCrystallographic least-squares properties are derived from discrepancy functions working in direct space.enLEAST SQUARES; SCALING FACTORS; UNLOCATED MODELS; VECTOR REFINEMENTCrystallographic least-squares properties are derived from discrepancy functions working in direct space.text/htmlFrom direct-space discrepancy functions to crystallographic least squarestextPrediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry
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A new crystallographic quantum-mechanical/molecular-mechanical model for the prediction of molecular crystal structures is described. Applications include polymorphic systems and molecules from the CCDC blind tests of crystal structure prediction.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Mörschel and Schmidtdoi:10.1107/S2053273314018907International Union of CrystallographyA new crystallographic quantum-mechanical/molecular-mechanical model for the prediction of molecular crystal structures is described. Applications include polymorphic systems and molecules from the CCDC blind tests of crystal structure prediction.enCRYSTAL STRUCTURE PREDICTION; QUANTUM MECHANICS/MOLECULAR MECHANICS; DENSITY FUNCTIONAL THEORY; BLIND TESTA new crystallographic quantum-mechanical/molecular-mechanical model for the prediction of molecular crystal structures is described. Applications include polymorphic systems and molecules from the CCDC blind tests of crystal structure prediction.text/htmlPrediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetrytext