Forthcoming article in Acta Crystallographica Section A Foundations and Advances
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Acta Crystallographica Section A: Foundations of Crystallography publishes articles reporting fundamental advances in all areas of crystallography in the broadest sense. This includes metacrystals such as photonic or phononic crystals, i.e. structures on the meso- or macroscale that can be studied with crystallographic methods. The central themes are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements. In the case of metacrystals, the focus is on the methods for their creation and on the structure-property relationships for their interaction with classical waves.en-gbCopyright (c) 2014 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttp://journals.iucr.orgurn:issn:0108-7673Acta Crystallographica Section A: Foundations of Crystallography publishes articles reporting fundamental advances in all areas of crystallography in the broadest sense. This includes metacrystals such as photonic or phononic crystals, i.e. structures on the meso- or macroscale that can be studied with crystallographic methods. The central themes are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements. In the case of metacrystals, the focus is on the methods for their creation and on the structure-property relationships for their interaction with classical waves.text/htmlActa Crystallographica Section A Foundations and Advancestextdaily12002-01-01T00:00+00:00med@iucr.orgActa Crystallographica Section A Foundations and AdvancesCopyright (c) 2014 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 imageAn alternative method for data analysis in serial femtosecond crystallography
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A new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Zhang et al.doi:10.1107/S2053273314016982International Union of CrystallographyA new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.enA new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.text/htmlAn alternative method for data analysis in serial femtosecond crystallography textDensity functional calculations of polysynthetic Brazil twinning in α-quartz. Corrigenda and addenda
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Grimmer and Delleydoi:10.1107/S2053273314016842International Union of CrystallographyenPLEASE PROVIDE KEYWORDStext/htmlDensity functional calculations of polysynthetic Brazil twinning in α-quartz. Corrigenda and addenda textThe coincidence problem for shifted lattices and crystallographic point packings
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The coincidence problem for lattices, shifted lattices and crystallographic point packings is considered. The results are illustrated using a shifted square lattice and the diamond packing.Copyright (c) 2014 International Union of Crystallographyurn:issn:0021-8898Loquias and Zeinerdoi:International Union of CrystallographyThe coincidence problem for lattices, shifted lattices and crystallographic point packings is considered. The results are illustrated using a shifted square lattice and the diamond packing.enCOINCIDENCE SITE LATTICE; GRAIN BOUNDARY; CRYSTALLOGRAPHIC POINT PACKING; MULTILATTICE; DIAMOND LATTICEThe coincidence problem for lattices, shifted lattices and crystallographic point packings is considered. The results are illustrated using a shifted square lattice and the diamond packing.text/htmlThe coincidence problem for shifted lattices and crystallographic point packingstextAn accurate parameterization for the scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints
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An efficient procedure and computer program have been developed to perform an accurate parameterization for the scattering factors with the correct inclusion of all physical constraints.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Lobato and Van Dyckdoi:International Union of CrystallographyAn efficient procedure and computer program have been developed to perform an accurate parameterization for the scattering factors with the correct inclusion of all physical constraints.en; ; ; An efficient procedure and computer program have been developed to perform an accurate parameterization for the scattering factors with the correct inclusion of all physical constraints.text/htmlAn accurate parameterization for the scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraintstextUse of Bond Valence Sums in Modelling the Diffuse Scattering from PZN (PbZn_{1/3}Nb_{2/3}O3)
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Diffuse Scattering from PZN (PbZn_{{1/3}}Nb_{{2/3}}O3) has been analysed by combining the average structure revealed by Bragg diffraction with the requirements of the bond-valence sum. This goes beyond previous models, which are more prescriptive and artificial in nature, although not all key aspects of the short-range order can be shown to arise `naturally' out of the modelled interactions.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733R.E. Whitfield et al.doi:International Union of CrystallographyDiffuse Scattering from PZN (PbZn_{{1/3}}Nb_{{2/3}}O3) has been analysed by combining the average structure revealed by Bragg diffraction with the requirements of the bond-valence sum. This goes beyond previous models, which are more prescriptive and artificial in nature, although not all key aspects of the short-range order can be shown to arise `naturally' out of the modelled interactions.en; ; ; Diffuse Scattering from PZN (PbZn_{{1/3}}Nb_{{2/3}}O3) has been analysed by combining the average structure revealed by Bragg diffraction with the requirements of the bond-valence sum. This goes beyond previous models, which are more prescriptive and artificial in nature, although not all key aspects of the short-range order can be shown to arise `naturally' out of the modelled interactions.text/htmlUse of Bond Valence Sums in Modelling the Diffuse Scattering from PZN (PbZn_{1/3}Nb_{2/3}O3)text12-fold Symmetric Quasicrystallography from the lattices {F_4},{B_6} and {E_6}
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Koca, Koca and Kocdoi:10.1107/S2053273314015812International Union of CrystallographyenLATTICES; COXETER-WEYL GROUPS; STRIP PROJECTION; CUT AND PROJECT TECHNIQUE; QUASICRYSTALLOGRAPHYtext/html12-fold Symmetric Quasicrystallography from the lattices {F_4},{B_6} and {E_6}textFinite noncrystallographic groups, 11-vertex equiedged triangulated clusters, and polymorphic transformations in metals
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The revealed one-to-one correspondence between a set of cosets of the Mathieu group M11, block sets of the Steiner system S (4, 5, 11) and 11-vertex equiedged triangulated clusters determines symmetry allowable transformations between different 11-vertex triangulated clusters as automorphisms of the Steiner system S (4, 5, 11). The said transformations can describe local reconstructions corresponding to polymorphic transformations in metals.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Talis and Kraposhindoi:10.1107/S2053273314015733International Union of CrystallographyThe revealed one-to-one correspondence between a set of cosets of the Mathieu group M11, block sets of the Steiner system S (4, 5, 11) and 11-vertex equiedged triangulated clusters determines symmetry allowable transformations between different 11-vertex triangulated clusters as automorphisms of the Steiner system S (4, 5, 11). The said transformations can describe local reconstructions corresponding to polymorphic transformations in metals.enSYMMETRY GROUP; COMBINATORY ANALYSIS; POLYMORPHIC TRANSFORMATION; ATOMIC CLUSTERThe revealed one-to-one correspondence between a set of cosets of the Mathieu group M11, block sets of the Steiner system S (4, 5, 11) and 11-vertex equiedged triangulated clusters determines symmetry allowable transformations between different 11-vertex triangulated clusters as automorphisms of the Steiner system S (4, 5, 11). The said transformations can describe local reconstructions corresponding to polymorphic transformations in metals.text/htmlFinite noncrystallographic groups, 11-vertex equiedged triangulated clusters, and polymorphic transformations in metalstextAccurate Atomic Displacement Parameters from Time-of-Flight Neutron Diffraction Data at TOPAZ
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Accurate atomic displacement parameters obtained from time-of-flight single-crystal diffraction neutron data, collected at the newly commissioned SNS beamline TOPAZ, are presented for two organic crystals and compared to those obtained from four alternative methods: experimental charge density modelling, high order independent atom models, estimates from combined TLS analysis and literature values as implemented in SHADE, and Hirshfeld atom refinement based on X-ray diffraction data.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Mads R. V. Jørgensen et al.doi:10.1107/S2053273314015599International Union of CrystallographyAccurate atomic displacement parameters obtained from time-of-flight single-crystal diffraction neutron data, collected at the newly commissioned SNS beamline TOPAZ, are presented for two organic crystals and compared to those obtained from four alternative methods: experimental charge density modelling, high order independent atom models, estimates from combined TLS analysis and literature values as implemented in SHADE, and Hirshfeld atom refinement based on X-ray diffraction data.en; ; ; Accurate atomic displacement parameters obtained from time-of-flight single-crystal diffraction neutron data, collected at the newly commissioned SNS beamline TOPAZ, are presented for two organic crystals and compared to those obtained from four alternative methods: experimental charge density modelling, high order independent atom models, estimates from combined TLS analysis and literature values as implemented in SHADE, and Hirshfeld atom refinement based on X-ray diffraction data.text/htmlAccurate Atomic Displacement Parameters from Time-of-Flight Neutron Diffraction Data at TOPAZtextAn algorithm for calculating diffraction profiles of 2θ-scans for multiple diffraction from crystals and thin films
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An algorithm for calculating the 2θ diffraction profiles is developed based on the dynamical theory of X-ray diffraction for multi-beam cases. The connection between the 2θ scanned profiles and the excitation of mode is revealed.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Hsin-Yi Chen et al.doi:International Union of CrystallographyAn algorithm for calculating the 2θ diffraction profiles is developed based on the dynamical theory of X-ray diffraction for multi-beam cases. The connection between the 2θ scanned profiles and the excitation of mode is revealed.en; ; ; An algorithm for calculating the 2θ diffraction profiles is developed based on the dynamical theory of X-ray diffraction for multi-beam cases. The connection between the 2θ scanned profiles and the excitation of mode is revealed.text/htmlAn algorithm for calculating diffraction profiles of 2θ-scans for multiple diffraction from crystals and thin filmstextHigh-flux ptychographic imaging using the new 55 µm-pixel detector `Lambda' based on the Medipix3 readout chip
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733R. N. Wilke et al.doi:10.1107/S2053273314014545International Union of CrystallographyenPLEASE PROVIDE KEYWORDS; ; ; text/htmlHigh-flux ptychographic imaging using the new 55 µm-pixel detector `Lambda' based on the Medipix3 readout chiptextOrthorhombic sphere packings. V. Trivariant lattice complexes of space groups belonging to crystal class 222
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All homogeneous sphere packings were derived that refer to the trivariant orthorhombic lattice complexes of the space groups belonging to crystal class 222.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Sowadoi:10.1107/S2053273314014193International Union of CrystallographyAll homogeneous sphere packings were derived that refer to the trivariant orthorhombic lattice complexes of the space groups belonging to crystal class 222.enSPHERE PACKINGS; ORTHORHOMBIC CRYSTAL SYSTEM; TRIVARIANT LATTICE COMPLEXESAll homogeneous sphere packings were derived that refer to the trivariant orthorhombic lattice complexes of the space groups belonging to crystal class 222.text/htmlOrthorhombic sphere packings. V. Trivariant lattice complexes of space groups belonging to crystal class 222textConvergent-beam electron diffraction pattern symmetry of nanodomains in complex lead-based perovskite crystals
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Kim and Zuodoi:10.1107/S2053273314013643International Union of CrystallographyenPIEZOELECTRIC; RELAXOR-FERROELECTRIC CRYSTAL; SYMMETRY; TEM; NANODOMAIN STRUCTURE; CBEDtext/htmlConvergent-beam electron diffraction pattern symmetry of nanodomains in complex lead-based perovskite crystalstextAnalysis of multicrystal pump–probe data sets. I. Expressions for the RATIO model
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The application of the RATIO method in processing/analysis prior to structure refinement requires an appropriate ratio model for modeling the light response. Such a model is discussed, taking into account both geometric and thermal light-induced changes.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Fournier and Coppensdoi:10.1107/S2053273314013229International Union of CrystallographyThe application of the RATIO method in processing/analysis prior to structure refinement requires an appropriate ratio model for modeling the light response. Such a model is discussed, taking into account both geometric and thermal light-induced changes.enRATIO MODEL; MULTI-CRYSTAL SCALING; PUMP-PROBE EXPERIMENT; DATA ANALYSISThe application of the RATIO method in processing/analysis prior to structure refinement requires an appropriate ratio model for modeling the light response. Such a model is discussed, taking into account both geometric and thermal light-induced changes.text/htmlAnalysis of multicrystal pump–probe data sets. I. Expressions for the RATIO modeltextMore about systematic errors in charge-density studies
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Methods for the detection and visualization of systematic errors in measurement data are developed on the basis of conditional probabilities and applied to artificial and experimental data from the literature.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Henn and Meindldoi:10.1107/S2053273314012984International Union of CrystallographyMethods for the detection and visualization of systematic errors in measurement data are developed on the basis of conditional probabilities and applied to artificial and experimental data from the literature.enCHARGE-DENSITY STUDIES; QUALITY INDICATORS; SYSTEMATIC ERRORS; CONDITIONAL PROBABILITY; STATISTICAL INDEPENDENCEMethods for the detection and visualization of systematic errors in measurement data are developed on the basis of conditional probabilities and applied to artificial and experimental data from the literature.text/htmlMore about systematic errors in charge-density studiestextHirshfeld atom refinement for modelling strong hydrogen bonds
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Different X-ray refinement methods for modelling hydrogen bonds in the compound l-phenylalaninium hydrogen maleate are compared. It is found that Hirshfeld atom refinement (HAR) produces bond lengths involving hydrogen atoms in agreement with benchmarking results from neutron diffraction, and it is the only X-ray method to obtain a symmetric hydrogen site in the intramolecular hydrogen bond of this compound. Residual-density distributions in HAR are better than in the multipole-based models.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Magdalena Woińska et al.doi:10.1107/S2053273314012443International Union of CrystallographyDifferent X-ray refinement methods for modelling hydrogen bonds in the compound l-phenylalaninium hydrogen maleate are compared. It is found that Hirshfeld atom refinement (HAR) produces bond lengths involving hydrogen atoms in agreement with benchmarking results from neutron diffraction, and it is the only X-ray method to obtain a symmetric hydrogen site in the intramolecular hydrogen bond of this compound. Residual-density distributions in HAR are better than in the multipole-based models.enHIRSHFELD ATOM REFINEMENT; ELECTRON DENSITY; HYDROGEN BONDS; STRUCTURE REFINEMENT; HYDROGEN MALEATE; ASPHERICAL SCATTERING FACTORSDifferent X-ray refinement methods for modelling hydrogen bonds in the compound l-phenylalaninium hydrogen maleate are compared. It is found that Hirshfeld atom refinement (HAR) produces bond lengths involving hydrogen atoms in agreement with benchmarking results from neutron diffraction, and it is the only X-ray method to obtain a symmetric hydrogen site in the intramolecular hydrogen bond of this compound. Residual-density distributions in HAR are better than in the multipole-based models.text/htmlHirshfeld atom refinement for modelling strong hydrogen bondstextSeitz symbols for symmetry operations of subperiodic groups
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Revised Seitz notation is provided for the symmetry operations blocks of the International Tables for Crystallography Vol. E, Subperiodic Groups.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Litvin and Kopskydoi:10.1107/S2053273314012121International Union of CrystallographyRevised Seitz notation is provided for the symmetry operations blocks of the International Tables for Crystallography Vol. E, Subperiodic Groups.enPLEASE PROVIDE KEYWORDS; ; ; Revised Seitz notation is provided for the symmetry operations blocks of the International Tables for Crystallography Vol. E, Subperiodic Groups.text/htmlSeitz symbols for symmetry operations of subperiodic groupstextA study of one-dimensional incommensurate modulated structure determination in high-resolution transmission electron microscopy
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An approach has been developed for the first time to determine the displacive and substitutional modulation functions of an incommensurate modulated structure from a limited-size high-resolution transmission electron microscope image and electron diffraction data.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Li, Ge, Li, Luo and Wendoi:10.1107/S2053273314012005International Union of CrystallographyAn approach has been developed for the first time to determine the displacive and substitutional modulation functions of an incommensurate modulated structure from a limited-size high-resolution transmission electron microscope image and electron diffraction data.enPLEASE PROVIDE KEYWORDS; ; ; An approach has been developed for the first time to determine the displacive and substitutional modulation functions of an incommensurate modulated structure from a limited-size high-resolution transmission electron microscope image and electron diffraction data.text/htmlA study of one-dimensional incommensurate modulated structure determination in high-resolution transmission electron microscopytextRadial spacing distributions from planar point sets
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The radial projection method for locally finite planar point sets is explored and numerical examples for different types of order are provided.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733M. Baake et al.doi:10.1107/S2053273314011140International Union of CrystallographyThe radial projection method for locally finite planar point sets is explored and numerical examples for different types of order are provided.enAPERIODIC ORDER; RADIAL SPACING DISTRIBUTIONSThe radial projection method for locally finite planar point sets is explored and numerical examples for different types of order are provided.text/htmlRadial spacing distributions from planar point setstextStrain distributions and diffraction peak profiles from crystals with dislocations
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Diffraction profiles for different models of dislocation arrangements are calculated directly by the Monte Carlo method and compared with the strain distributions for the same arrangements, which corresponds to the Stokes–Wilson approximation. The strain distributions and the diffraction profiles are in close agreement as long as long-range order is absent.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Kaganer and Sabelfelddoi:10.1107/S2053273314011139International Union of CrystallographyDiffraction profiles for different models of dislocation arrangements are calculated directly by the Monte Carlo method and compared with the strain distributions for the same arrangements, which corresponds to the Stokes–Wilson approximation. The strain distributions and the diffraction profiles are in close agreement as long as long-range order is absent.enDISLOCATIONS; MONTE CARLO METHODS; POWDER DIFFRACTION; STRAIN; PEAK PROFILESDiffraction profiles for different models of dislocation arrangements are calculated directly by the Monte Carlo method and compared with the strain distributions for the same arrangements, which corresponds to the Stokes–Wilson approximation. The strain distributions and the diffraction profiles are in close agreement as long as long-range order is absent.text/htmlStrain distributions and diffraction peak profiles from crystals with dislocationstextPhasing in Crystallography: A Modern Perspective. By Carmelo Giacovazzo. IUCr Texts on Crystallography, No. 20. International Union of Crystallography/Oxford University Press, 2013. Pp. 432. Price GBP 65.00 (hardback). ISBN 978-0-19-968699-5.
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Robert H. Blessingdoi:10.1107/S2053273314010651International Union of CrystallographyenBOOK REVIEWtext/htmlPhasing in Crystallography: A Modern Perspective. By Carmelo Giacovazzo. IUCr Texts on Crystallography, No. 20. International Union of Crystallography/Oxford University Press, 2013. Pp. 432. Price GBP 65.00 (hardback). ISBN 978-0-19-968699-5.textFast microstructure and phase analyses of nanopowders using combined analysis of transmission electron microscopy scattering patterns
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The usefulness of combined analysis for fast determination of crystallite sizes and shapes of nanoparticle aggregates using electron diffraction patterns is demonstrated.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733P. Boullay et al.doi:10.1107/S2053273314009930International Union of CrystallographyThe usefulness of combined analysis for fast determination of crystallite sizes and shapes of nanoparticle aggregates using electron diffraction patterns is demonstrated.enNANOCRYSTALS; ELECTRON CRYSTALLOGRAPHY; RIETVELD METHODThe usefulness of combined analysis for fast determination of crystallite sizes and shapes of nanoparticle aggregates using electron diffraction patterns is demonstrated.text/htmlFast microstructure and phase analyses of nanopowders using combined analysis of transmission electron microscopy scattering patternstext