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 imageDetermination of small crystal structures from a minimum set of diffraction intensities by homotopy continuation
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Leggas and Tsodikovdoi:10.1107/S2053273315003551International Union of CrystallographyenDIRECT METHODS; PHASE PROBLEM; ALGEBRAIC GEOMETRY; AMBIGUITYtext/htmlDetermination of small crystal structures from a minimum set of diffraction intensities by homotopy continuation textAxial point groups: rank 1,2,3 and 4 property tensor tables
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Daniel B. Litvindoi:10.1107/S2053273315002740International Union of Crystallographyentext/htmlAxial point groups: rank 1,2,3 and 4 property tensor tablestextAbsolute refinement of crystal structures by X-ray phase measurements
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This paper describes application of X-ray phase measurements for absolute identification and improvement of atomic model structures.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Sérgio L. Morelhão et al.doi:10.1107/S2053273315002508International Union of CrystallographyThis paper describes application of X-ray phase measurements for absolute identification and improvement of atomic model structures.enPLEASE PROVIDE KEYWORDSThis paper describes application of X-ray phase measurements for absolute identification and improvement of atomic model structures.text/htmlAbsolute refinement of crystal structures by X-ray phase measurementstextStructure factor for an icosahedral quasicrystal within a statistical approach
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A structure factor for an icosahedral quasicrystal with an arbitrary decoration scheme based on a primitive icosahedral tiling model and statistical approach was derived. The average unit cell concept was used as an alternative to the commonly used higher-dimensional description.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Radoslaw Strzalka et al.doi:10.1107/S2053273315001473International Union of CrystallographyA structure factor for an icosahedral quasicrystal with an arbitrary decoration scheme based on a primitive icosahedral tiling model and statistical approach was derived. The average unit cell concept was used as an alternative to the commonly used higher-dimensional description.enICOSAHEDRAL QUASICRYSTAL; PRIMITIVE ICOSAHEDRAL TILING; AVERAGE UNIT CELL CONCEPT; STATISTICAL APPROACH; HIGHER-DIMENSIONAL ANALYSIS; DIFFRACTION PATTERNA structure factor for an icosahedral quasicrystal with an arbitrary decoration scheme based on a primitive icosahedral tiling model and statistical approach was derived. The average unit cell concept was used as an alternative to the commonly used higher-dimensional description.text/htmlStructure factor for an icosahedral quasicrystal within a statistical approachtextX-ray investigation of lateral hetero-structures of inversion domains in LiNbO3, KTiOPO4 and KTiOAsO4
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Thomas S. Lyford et al.doi:10.1107/S2053273315001503International Union of CrystallographyenPLEASE PROVIDE KEYWORDStext/htmlX-ray investigation of lateral hetero-structures of inversion domains in LiNbO3, KTiOPO4 and KTiOAsO4textStructure refinement using precession electron diffraction tomography and dynamical diffraction: theory and implementation
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A method for structure refinement from electron diffraction tomography data is introduced.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Lukáš Palatinus et al.doi:10.1107/S2053273315001266International Union of CrystallographyA method for structure refinement from electron diffraction tomography data is introduced.enDYNAMICAL DIFFRACTION; ELECTRON DIFFRACTION TOMOGRAPHY; ELECTRON CRYSTALLOGRAPHYA method for structure refinement from electron diffraction tomography data is introduced.text/htmlStructure refinement using precession electron diffraction tomography and dynamical diffraction: theory and implementationtextComputational analysis of thermal-motion effects on the topological properties of the electron density
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Correlations between different local topological properties of the electron density due to nuclear vibrations are analysed via computational statistics.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Michael & Koritsanszkydoi:10.1107/S2053273315001199International Union of CrystallographyCorrelations between different local topological properties of the electron density due to nuclear vibrations are analysed via computational statistics.enELECTRON DENSITY; BOND TOPOLOGICAL PROPERTIES; MEAN-SQUARE DISPLACEMENT AMPLITUDES; PROBABILITY DISTRIBUTION FUNCTION; STANDARD UNCERTAINTY; EQUILIBRIUM GEOMETRYCorrelations between different local topological properties of the electron density due to nuclear vibrations are analysed via computational statistics.text/htmlComputational analysis of thermal-motion effects on the topological properties of the electron densitytextSymmetry of semi-reduced lattices
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Stróżdoi:10.1107/S2053273315001096International Union of CrystallographyenPLEASE PROVIDE KEYWORDStext/htmlSymmetry of semi-reduced latticestextColor groups arising from index-n subgroups of symmetry groups
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Given a subgroup H of the symmetry group G of an object, an H-invariant coloring of the object has a color group which is a subgroup of G containing H. A method is described for determining whether this subgroup is G, H or some intermediate subgroup.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Felix and Juniodoi:10.1107/S2053273314028071International Union of CrystallographyGiven a subgroup H of the symmetry group G of an object, an H-invariant coloring of the object has a color group which is a subgroup of G containing H. A method is described for determining whether this subgroup is G, H or some intermediate subgroup.enPERFECT COLORING; COLOR SYMMETRY; COLOR GROUPS; ORBITSGiven a subgroup H of the symmetry group G of an object, an H-invariant coloring of the object has a color group which is a subgroup of G containing H. A method is described for determining whether this subgroup is G, H or some intermediate subgroup.text/htmlColor groups arising from index-n subgroups of symmetry groupstextOn the number of k-faces of primitive parallelohedra
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Linear relations between numbers of k-faces of non-principal primitive parallelohedra are obtained from Dehn–Sommerville relations for simple polytopes.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Boris Zhilinskiidoi:10.1107/S205327331402806XInternational Union of CrystallographyLinear relations between numbers of k-faces of non-principal primitive parallelohedra are obtained from Dehn–Sommerville relations for simple polytopes.enPRIMITIVE PARALLELOHEDRA; SIMPLE POLYTOPES; DEHN-SOMMERVILLE RELATIONSLinear relations between numbers of k-faces of non-principal primitive parallelohedra are obtained from Dehn–Sommerville relations for simple polytopes.text/htmlOn the number of k-faces of primitive parallelohedratextSymmetry of Crystals and Molecules. By Mark Ladd. Oxford University Press, 2014. Pp. xxi + 433. Price GBP 55.00 (hardback). ISBN 978-0-19-967088-8.
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Massimo Nespolodoi:10.1107/S2053273315001916International Union of CrystallographyenBOOK REVIEW; CRYSTAL SYMMETRY; MOLECULAR SYMMETRYtext/htmlSymmetry of Crystals and Molecules. By Mark Ladd. Oxford University Press, 2014. Pp. xxi + 433. Price GBP 55.00 (hardback). ISBN 978-0-19-967088-8.textStatistical tests against systematic errors in data sets based on the equality of residual means and variances from control samples: theory and applications
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Residuals from artificial and from published data are tested against the hypothesis of being identically distributed. An anharmonic motion model reduces the number of rare events in the lowest resolution range.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Henn and Meindldoi:10.1107/S2053273314027363International Union of CrystallographyResiduals from artificial and from published data are tested against the hypothesis of being identically distributed. An anharmonic motion model reduces the number of rare events in the lowest resolution range.enFIT-QUALITY INDICATORS; STATISTICAL TESTS; RESIDUALS; LEAST-SQUARES REFINEMENTResiduals from artificial and from published data are tested against the hypothesis of being identically distributed. An anharmonic motion model reduces the number of rare events in the lowest resolution range.text/htmlStatistical tests against systematic errors in data sets based on the equality of residual means and variances from control samples: theory and applicationstextPartial 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) 2015 International Union of Crystallographyurn:issn:2053-2733Hans Grimmerdoi: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.enBRAVAIS LATTICES; TRANSLATIONENGLEICHE SUBGROUPS; PHASE TRANSITIONSThe 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) 2015 International Union of Crystallographyurn:issn:2053-2733Mohamed-Amine Marzouki 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.enARAGONITE; CRYSTALLOGRAPHIC ORBITS; EIGENSYMMETRY; SECTIONAL LAYER GROUP; TWINNINGThe 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 approachtextGroup-theoretical analysis of aperiodic tilings from projections of higher-dimensional lattices Bn
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A general technique has been introduced for the projection of the hypercubic lattices into two- and three-dimensional subspaces with dihedral and icosahedral residual symmetries, respectively. Eigenvalues and corresponding eigenvectors of the Cartan matrix (Gram matrix) determine the projected subspace and symmetry of the aperiodic tilings.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Mehmet Koca et al.doi:10.1107/S2053273314025492International Union of CrystallographyA general technique has been introduced for the projection of the hypercubic lattices into two- and three-dimensional subspaces with dihedral and icosahedral residual symmetries, respectively. Eigenvalues and corresponding eigenvectors of the Cartan matrix (Gram matrix) determine the projected subspace and symmetry of the aperiodic tilings.enLATTICES; COXETER-WEYL GROUPS; STRIP PROJECTION; CUT-AND-PROJECT TECHNIQUE; QUASICRYSTALLOGRAPHY; APERIODIC TILINGSA general technique has been introduced for the projection of the hypercubic lattices into two- and three-dimensional subspaces with dihedral and icosahedral residual symmetries, respectively. Eigenvalues and corresponding eigenvectors of the Cartan matrix (Gram matrix) determine the projected subspace and symmetry of the aperiodic tilings.text/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) 2015 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.enHYDROGEN ATOMS; ISOTROPIC THERMAL MOTION; DISPLACEMENT PARAMETERSA 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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Decorated generalized Penrose tiling is described 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) 2015 International Union of Crystallographyurn:issn:2053-2733Maciej Chodyn et al.doi:10.1107/S2053273314024917International Union of CrystallographyDecorated generalized Penrose tiling is described 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.enDECAGONAL QUASICRYSTALS; GENERALIZED PENROSE TILING; AVERAGE UNIT CELLDecorated generalized Penrose tiling is described 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) 2015 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.enSPHERICAL HARMONICS; PSEUDOATOM MODEL; CHARGE DENSITYCartesian 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) 2015 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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In order to characterize molecular-replacement search spaces, the structure of Sohncke groups is examined. It is observed that proteins most often crystallize in Sohncke groups with small torsion subgroups.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733G. Chirikjian et al.doi:10.1107/S2053273314024358International Union of CrystallographyIn order to characterize molecular-replacement search spaces, the structure of Sohncke groups is examined. It is observed that proteins most often crystallize in Sohncke groups with small torsion subgroups.enBIEBERBACH GROUPS; SOHNCKE GROUPS; PROTEIN CRYSTALS; NORMAL SUBGROUPSIn order to characterize molecular-replacement search spaces, the structure of Sohncke groups is examined. It is observed that proteins most often crystallize in Sohncke groups with small torsion subgroups.text/htmlMathematical aspects of molecular replacement. III. Properties of space groups preferred by proteins in the Protein Data Banktext