Pub Date : 2022-03-15DOI: 10.1107/s2052520622001159
Ranjana‐Rani Das, Bastien Leclercq, P. Bouvier, Á. Arévalo-López, C. Goujon, J. Itié, A. Polian, O. Mentré, C. Colin
BaCoX2O7 (X = As, P) are built on magnetic 1D units in which strong aperiodic undulations originate from incommensurate structural modulations with large atomic displacive amplitudes perpendicular to the chain directions, resulting in very unique multiferroic properties. High-pressure structural and vibrational properties of both compounds have been investigated by synchrotron X-ray powder diffraction and Raman spectroscopy at room temperature and combined with density functional calculations. A structural phase transition is observed at 1.8 GPa and 6.8 GPa in BaCoAs2O7 and BaCoP2O7, respectively. Sharp jumps are observed in their unit-cell volumes and in Raman mode frequencies, thus confirming the first-order nature of their phase transition. These transitions involve the disappearance of the modulation from the ambient-pressure polymorph with clear spectroscopic fingerprints, such as reduction of the number of Raman modes and change of shape on some peaks. The relation between the evolution of the Raman modes along with the structure are presented and supported by density functional theory structural relaxations.
{"title":"Compressibility of structural modulation waves in the chain compounds BaCoX2O7 (X = As, P): a powder study.","authors":"Ranjana‐Rani Das, Bastien Leclercq, P. Bouvier, Á. Arévalo-López, C. Goujon, J. Itié, A. Polian, O. Mentré, C. Colin","doi":"10.1107/s2052520622001159","DOIUrl":"https://doi.org/10.1107/s2052520622001159","url":null,"abstract":"BaCoX2O7 (X = As, P) are built on magnetic 1D units in which strong aperiodic undulations originate from incommensurate structural modulations with large atomic displacive amplitudes perpendicular to the chain directions, resulting in very unique multiferroic properties. High-pressure structural and vibrational properties of both compounds have been investigated by synchrotron X-ray powder diffraction and Raman spectroscopy at room temperature and combined with density functional calculations. A structural phase transition is observed at 1.8 GPa and 6.8 GPa in BaCoAs2O7 and BaCoP2O7, respectively. Sharp jumps are observed in their unit-cell volumes and in Raman mode frequencies, thus confirming the first-order nature of their phase transition. These transitions involve the disappearance of the modulation from the ambient-pressure polymorph with clear spectroscopic fingerprints, such as reduction of the number of Raman modes and change of shape on some peaks. The relation between the evolution of the Raman modes along with the structure are presented and supported by density functional theory structural relaxations.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"16 1","pages":"162-171"},"PeriodicalIF":0.0,"publicationDate":"2022-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75238779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-12DOI: 10.1107/s2052520622000919
O. Siidra, Diana Nekrasova, O. Blatova, M. Colmont, O. Mentré, D. Charkin
The discovery of numerous endemic anhydrous sulfate minerals in fumaroles of the Tolbachik volcano (Kamchatka, Russia) has revived interest in the whole family of anhydrous sulfates. Herein is reported the crystal structure of Cs2Cu(SO4)2 which adds important data on the `final' contributor with the largest A+ cation to the A2[Cu(SO4)2] morphotropic series (A = Na, K, Rb, Cs), the `initial' structurally characterized representative of this family being saranchinaite Na2Cu(SO4)2. With increasing ionic radius of the alkali metal cation(s), embedded in the [Cu(SO4)2]2- framework, symmetry-breaking transformations occur. Cs2Cu(SO4)2, which is here designated as the ϵ-phase, has a layered structure. Cs2Co2(SO4)3 is a new representative of another morphotropic series of the orthorhombic A2[M2+2(SO4)3] family, being also the first anhydrous Cs-Co sulfate. Structural relationships in A+2M2+(SO4)2 and A+2M2+2(SO4)3 morphotropic series are discussed in detail.
{"title":"Morphotropism in fumarolic mineral-related anhydrous sulfates: novel representatives in A+2M2+(SO4)2 and A+2M2+2(SO4)3 series.","authors":"O. Siidra, Diana Nekrasova, O. Blatova, M. Colmont, O. Mentré, D. Charkin","doi":"10.1107/s2052520622000919","DOIUrl":"https://doi.org/10.1107/s2052520622000919","url":null,"abstract":"The discovery of numerous endemic anhydrous sulfate minerals in fumaroles of the Tolbachik volcano (Kamchatka, Russia) has revived interest in the whole family of anhydrous sulfates. Herein is reported the crystal structure of Cs2Cu(SO4)2 which adds important data on the `final' contributor with the largest A+ cation to the A2[Cu(SO4)2] morphotropic series (A = Na, K, Rb, Cs), the `initial' structurally characterized representative of this family being saranchinaite Na2Cu(SO4)2. With increasing ionic radius of the alkali metal cation(s), embedded in the [Cu(SO4)2]2- framework, symmetry-breaking transformations occur. Cs2Cu(SO4)2, which is here designated as the ϵ-phase, has a layered structure. Cs2Co2(SO4)3 is a new representative of another morphotropic series of the orthorhombic A2[M2+2(SO4)3] family, being also the first anhydrous Cs-Co sulfate. Structural relationships in A+2M2+(SO4)2 and A+2M2+2(SO4)3 morphotropic series are discussed in detail.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"33 1","pages":"153-161"},"PeriodicalIF":0.0,"publicationDate":"2022-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78221994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-03-10DOI: 10.1107/s2052520622001135
J. Fábry, M. Kučeráková, M. Dušek, E. Buixaderas, J. Hlinka
A single-crystal structure determination of the cubic phase of CsNO3 based on data collected at 439 K up to sinθmax/λ = 0.995000 Å-1, i.e. to an unprecedentedly high-θ value, is reported. The structure has been refined in Pm3m (Z = 1). Analysis of the difference electron-density maps revealed that the most appropriate model is the twelve-orientation model with the Cs, N, O1 and O2 atoms situated on the Wyckoff positions 1a, 6f, 6f and 24l, respectively, rather than the eight-orientation aragonite model with the Cs, N and O atoms situated on the Wyckoff positions 1a, 8g and 24m, respectively. Both models, however, show close similarities if the large anisotropic displacement parameters of the O atoms in the eight-orientation aragonite model are taken into account. The reason for this is shown to lie in the smeared electron density around the positions of the disordered [NO3]- anion.
本文报道了利用439 K时sinθmax/λ = 0.995000 Å-1，即空前高的-θ值，测定了CsNO3立方相的单晶结构。在Pm3m (Z = 1)中对其结构进行了精化。对电子密度差图的分析表明，最合适的模型是Cs、N、O1和O2原子分别位于Wyckoff位置1a、6f、6f和24l的12取向模型，而不是Cs、N和O原子分别位于Wyckoff位置1a、8g和24m的8取向文石模型。然而，如果考虑到八取向文石模型中O原子的大各向异性位移参数，两种模型显示出非常接近的相似性。其原因在于无序的[NO3]-阴离子位置周围的电子密度被涂抹。
{"title":"Structure of the high-temperature phase of caesium nitrate - the importance of high-resolution data.","authors":"J. Fábry, M. Kučeráková, M. Dušek, E. Buixaderas, J. Hlinka","doi":"10.1107/s2052520622001135","DOIUrl":"https://doi.org/10.1107/s2052520622001135","url":null,"abstract":"A single-crystal structure determination of the cubic phase of CsNO3 based on data collected at 439 K up to sinθmax/λ = 0.995000 Å-1, i.e. to an unprecedentedly high-θ value, is reported. The structure has been refined in Pm3m (Z = 1). Analysis of the difference electron-density maps revealed that the most appropriate model is the twelve-orientation model with the Cs, N, O1 and O2 atoms situated on the Wyckoff positions 1a, 6f, 6f and 24l, respectively, rather than the eight-orientation aragonite model with the Cs, N and O atoms situated on the Wyckoff positions 1a, 8g and 24m, respectively. Both models, however, show close similarities if the large anisotropic displacement parameters of the O atoms in the eight-orientation aragonite model are taken into account. The reason for this is shown to lie in the smeared electron density around the positions of the disordered [NO3]- anion.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"37 1","pages":"140-152"},"PeriodicalIF":0.0,"publicationDate":"2022-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81550193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-02-22DOI: 10.1107/s205252062101310x
J. Sandemann, Hazel Reardon, B. Brummerstedt Iversen
Thermoelectric materials allow for conversion of waste heat into electrical energy, and they represent a green solution for improving our energy efficiency. Inclusion of 4f electrons near the Fermi level may boost the Seebeck coefficient, which is essential for high thermoelectric performance. In this study, Ce was successfully substituted for Ba on the guest atom sites in the type-I clathrate Ba8-xCexAuySi46-y and the material was characterized using high-resolution synchrotron powder X-ray diffraction data measured from 100 K to 1000 K to investigate potential structural implications of the inclusion of a 4f element. The thermal expansion and bonding of the host structure are not affected by the presence of Ce, as seen from the linear coefficient of unit-cell thermal expansion of 7.30 (8) × 10-6 K-1 and the average host Debye temperature of 404 (7) K determined from the multi-temperature atomic displacement parameters, both of which are similar to values obtained for pure Ba8AuySi46-y. The anisotropic atomic displacement parameters on the guest atom site in the large clathrate cage populated by Ba surprisingly reveals isotropic behavior, which is different from all other clathrates reported in literature, and thus represents a unique host-guest bonding situation.
{"title":"Temperature-dependent crystal structure investigation of 4f hybridized thermoelectric clathrate Ba8-xCexAuySi46-y.","authors":"J. Sandemann, Hazel Reardon, B. Brummerstedt Iversen","doi":"10.1107/s205252062101310x","DOIUrl":"https://doi.org/10.1107/s205252062101310x","url":null,"abstract":"Thermoelectric materials allow for conversion of waste heat into electrical energy, and they represent a green solution for improving our energy efficiency. Inclusion of 4f electrons near the Fermi level may boost the Seebeck coefficient, which is essential for high thermoelectric performance. In this study, Ce was successfully substituted for Ba on the guest atom sites in the type-I clathrate Ba8-xCexAuySi46-y and the material was characterized using high-resolution synchrotron powder X-ray diffraction data measured from 100 K to 1000 K to investigate potential structural implications of the inclusion of a 4f element. The thermal expansion and bonding of the host structure are not affected by the presence of Ce, as seen from the linear coefficient of unit-cell thermal expansion of 7.30 (8) × 10-6 K-1 and the average host Debye temperature of 404 (7) K determined from the multi-temperature atomic displacement parameters, both of which are similar to values obtained for pure Ba8AuySi46-y. The anisotropic atomic displacement parameters on the guest atom site in the large clathrate cage populated by Ba surprisingly reveals isotropic behavior, which is different from all other clathrates reported in literature, and thus represents a unique host-guest bonding situation.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"4 1","pages":"359-368"},"PeriodicalIF":0.0,"publicationDate":"2022-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86040806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-02-21DOI: 10.1107/s2052520622000646
D. Schwarzenbach
A personal recollection of scientific developments by Hans-Beat Bürgi and fellow crystallographers in Switzerland is given.
本文给出了Hans-Beat b rgi和他在瑞士的晶体学家们对科学发展的个人回忆。
{"title":"Collaboration with Hans-Beat Bürgi: crystallography at Bern and Lausanne.","authors":"D. Schwarzenbach","doi":"10.1107/s2052520622000646","DOIUrl":"https://doi.org/10.1107/s2052520622000646","url":null,"abstract":"A personal recollection of scientific developments by Hans-Beat Bürgi and fellow crystallographers in Switzerland is given.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"AES-18 1","pages":"292-294"},"PeriodicalIF":0.0,"publicationDate":"2022-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84570382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-02-19DOI: 10.1107/s2052520622000245
P. Lian, L. Zhang, Hongping Su, Jun Chen, Lizhen Chen, Jianlong Wang
A cocrystal explosive comprising 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 1-methyl-2,4,5-trinitroimidazole (MTNI) (molar ratio, 1:1) was synthesized. The structure of the cocrystal was characterized by single-crystal X-ray diffraction. Its structure was further determined by powder X-ray diffraction, infrared spectroscopy and differential scanning calorimetry which showed that its morphology was different from the morphology of the mechanical mixture of two raw materials. The decomposition temperature of the cocrystal is lower than that of CL-20 and MTNI. The calculated detonation performance is slightly lower than that of HMX, but the cocrystal has excellent sensitivity performance relative to that of CL-20, even lower than that of RDX. These features make this cocrystal ideal to be used in applications with low-sensitivity requirements.
{"title":"A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity.","authors":"P. Lian, L. Zhang, Hongping Su, Jun Chen, Lizhen Chen, Jianlong Wang","doi":"10.1107/s2052520622000245","DOIUrl":"https://doi.org/10.1107/s2052520622000245","url":null,"abstract":"A cocrystal explosive comprising 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 1-methyl-2,4,5-trinitroimidazole (MTNI) (molar ratio, 1:1) was synthesized. The structure of the cocrystal was characterized by single-crystal X-ray diffraction. Its structure was further determined by powder X-ray diffraction, infrared spectroscopy and differential scanning calorimetry which showed that its morphology was different from the morphology of the mechanical mixture of two raw materials. The decomposition temperature of the cocrystal is lower than that of CL-20 and MTNI. The calculated detonation performance is slightly lower than that of HMX, but the cocrystal has excellent sensitivity performance relative to that of CL-20, even lower than that of RDX. These features make this cocrystal ideal to be used in applications with low-sensitivity requirements.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"1 1","pages":"133-139"},"PeriodicalIF":0.0,"publicationDate":"2022-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88857641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-02-18DOI: 10.1107/s2052520621012865
T. Welberry
The paper describes how the calculation of diffuse scattering from atomistic model crystals has developed over the last approximately 50 years. Not only has the quality of observed diffuse X-ray scattering data improved immensely with the advent of electronic area detectors and synchrotron radiation but the enormous increase in computer power has enabled patterns, of comparable quality to the observations, to be calculated from a Monte Carlo model.
{"title":"Obtaining diffuse scattering patterns from computer simulations - a retrospective.","authors":"T. Welberry","doi":"10.1107/s2052520621012865","DOIUrl":"https://doi.org/10.1107/s2052520621012865","url":null,"abstract":"The paper describes how the calculation of diffuse scattering from atomistic model crystals has developed over the last approximately 50 years. Not only has the quality of observed diffuse X-ray scattering data improved immensely with the advent of electronic area detectors and synchrotron radiation but the enormous increase in computer power has enabled patterns, of comparable quality to the observations, to be calculated from a Monte Carlo model.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"6 1","pages":"344-355"},"PeriodicalIF":0.0,"publicationDate":"2022-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90351758","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-02-18DOI: 10.1107/s2052520622000634
H. Cölfen, H. Bürgi, D. Chernyshov, M. Stekiel, A. Chumakova, A. Bosak, B. Wehinger, B. Winkler
Using X-ray scattering, we measured detailed maps of the diffuse scattering intensity distribution and a number of phonon dispersion branches for a single crystal of inorganically formed natural calcite and for high-quality mesocrystals of biogenic calcite from a Mediterranean sea urchin spine. A comparison shows that the known differences in the mechanical properties between the `strong' biogenic and `brittle' abiotic material should be attributed to the mesoscopic architecture of the crystal rather than to a modification of the calcite crystal structure. The data are rationalized by comparing them to the results of ab initio model calculations of lattice dynamics. For the mesocrystal, they are augmented by the evaluation of the faceting of the constituent nanocrystals.
{"title":"Mesocrystalline structure and mechanical properties of biogenic calcite from sea urchin spine.","authors":"H. Cölfen, H. Bürgi, D. Chernyshov, M. Stekiel, A. Chumakova, A. Bosak, B. Wehinger, B. Winkler","doi":"10.1107/s2052520622000634","DOIUrl":"https://doi.org/10.1107/s2052520622000634","url":null,"abstract":"Using X-ray scattering, we measured detailed maps of the diffuse scattering intensity distribution and a number of phonon dispersion branches for a single crystal of inorganically formed natural calcite and for high-quality mesocrystals of biogenic calcite from a Mediterranean sea urchin spine. A comparison shows that the known differences in the mechanical properties between the `strong' biogenic and `brittle' abiotic material should be attributed to the mesoscopic architecture of the crystal rather than to a modification of the calcite crystal structure. The data are rationalized by comparing them to the results of ab initio model calculations of lattice dynamics. For the mesocrystal, they are augmented by the evaluation of the faceting of the constituent nanocrystals.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"1 1","pages":"356-358"},"PeriodicalIF":0.0,"publicationDate":"2022-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76491238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-02-18DOI: 10.1107/s2052520621012191
A. Gavezzotti
Large amplitude librations of atomic groups or of entire molecules in their crystals are simulated using optimized intermolecular potentials and crystal structures deposited in the Cambridge Structural Database. The analysis proceeds by a simple static model in which reorientations take place in a fixed environment, or by Monte Carlo (MC) simulation of equilibria dotted by rotational defects, or eventually by full Molecular Dynamics (MD). The simplest approach provides a valuable qualitative preview, but MC and MD are becoming easily accessible to the general solid-state chemist thanks to the facilities of the newly developed Milano Chemistry Molecular Simulation (MiCMoS) platform. Their combined results offer a wealth of information on the behaviour of phenyl-methyl and phenyl-trifluoromethyl groups, almost invariably affected by rotational flipping, whose nature and consequences are discussed with respect to disorder modelling in the refinement of X-ray structures. Whole-body reorientation takes place in flat molecules, benzene being the well-known prototype, but also in a very large molecule like coronene. Molecular dynamics of rotations in the cyclohexa-1,4-diene crystal offer a spectacular picture of the energetic profiles with jumping times. The dynamic oscillations described here are seldom considered in the formulation of crystal `bonds' or of `synthon' stability.
{"title":"Dynamic simulation of orientational disorder in organic crystals: methyl groups, trifluoromethyl groups and whole molecules.","authors":"A. Gavezzotti","doi":"10.1107/s2052520621012191","DOIUrl":"https://doi.org/10.1107/s2052520621012191","url":null,"abstract":"Large amplitude librations of atomic groups or of entire molecules in their crystals are simulated using optimized intermolecular potentials and crystal structures deposited in the Cambridge Structural Database. The analysis proceeds by a simple static model in which reorientations take place in a fixed environment, or by Monte Carlo (MC) simulation of equilibria dotted by rotational defects, or eventually by full Molecular Dynamics (MD). The simplest approach provides a valuable qualitative preview, but MC and MD are becoming easily accessible to the general solid-state chemist thanks to the facilities of the newly developed Milano Chemistry Molecular Simulation (MiCMoS) platform. Their combined results offer a wealth of information on the behaviour of phenyl-methyl and phenyl-trifluoromethyl groups, almost invariably affected by rotational flipping, whose nature and consequences are discussed with respect to disorder modelling in the refinement of X-ray structures. Whole-body reorientation takes place in flat molecules, benzene being the well-known prototype, but also in a very large molecule like coronene. Molecular dynamics of rotations in the cyclohexa-1,4-diene crystal offer a spectacular picture of the energetic profiles with jumping times. The dynamic oscillations described here are seldom considered in the formulation of crystal `bonds' or of `synthon' stability.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"11 5-6 1","pages":"333-343"},"PeriodicalIF":0.0,"publicationDate":"2022-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75237806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-02-18DOI: 10.1107/s2052520622000592
R. Hoffmann
A brief and personal history of the binding interactions between Hans-Beat Bürgi and Roald Hoffmann is given, and a potential rearrangement of their molecules is considered.
给出了Hans-Beat b rgi和Roald Hoffmann之间的结合相互作用的简要个人历史，并考虑了他们分子的潜在重排。
{"title":"Rearrangements in the multiverse.","authors":"R. Hoffmann","doi":"10.1107/s2052520622000592","DOIUrl":"https://doi.org/10.1107/s2052520622000592","url":null,"abstract":"A brief and personal history of the binding interactions between Hans-Beat Bürgi and Roald Hoffmann is given, and a potential rearrangement of their molecules is considered.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"10 1","pages":"290-291"},"PeriodicalIF":0.0,"publicationDate":"2022-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73806753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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