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Effect of inaccessible volume on intensity statistics — atoms in fixed special positions 不可接近体积对强度统计的影响——原子在固定的特殊位置
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.1
B. Pal, D. Pradhan, G. D. Nigam
{"title":"Effect of inaccessible volume on intensity statistics — atoms in fixed special positions","authors":"B. Pal, D. Pradhan, G. D. Nigam","doi":"10.1524/ZKRI.1997.212.1.1","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.1","url":null,"abstract":"The effect of heavy atoms at fixed special positions on the cumulative distribution function N(z) of the normalised intensity z has been studied under the assumption that the heavy atoms are surrounded by inaccessible volumes which are excluded by light atoms in the unit cell. In an earlier work, the expected value of the random variable - the mean value of the structure factor of the light atoms was assumed to be zero. This restriction has now been removed. It is observed that this has a significant effect on the cumulative distribution function of normalised intensity.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"58 1","pages":"1 - 4"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81150575","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}
引用次数: 1
Crystal structure of potassium sodium Δ-tris(oxalato)ferrate(III), K2.5Na0.5Fe(C2O4)3 Δ-tris(草甘膦)高铁酸钾钠(III)， K2.5Na0.5Fe(C2O4)3的晶体结构
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.56
S. Henneicke, R. Wartchow
{"title":"Crystal structure of potassium sodium Δ-tris(oxalato)ferrate(III), K2.5Na0.5Fe(C2O4)3","authors":"S. Henneicke, R. Wartchow","doi":"10.1524/ZKRI.1997.212.1.56","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.56","url":null,"abstract":"","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"28 1","pages":"56 - 56"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81793194","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}
引用次数: 6
The two-step phase transition of titanite, CaTiSiO5: a Synchrotron radiation study 钛矿CaTiSiO5的两步相变:同步辐射研究
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.9
S. Kek, M. Aroyo, U. Bismayer, C. Schmidt, K. Eichhorn, H. Krane
{"title":"The two-step phase transition of titanite, CaTiSiO5: a Synchrotron radiation study","authors":"S. Kek, M. Aroyo, U. Bismayer, C. Schmidt, K. Eichhorn, H. Krane","doi":"10.1524/ZKRI.1997.212.1.9","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.9","url":null,"abstract":"In this study it is shown that the antiferrodistortive phase transition in titanite, CaTiSiO 5 , is a stepwise process. We report the occurrence of an intermediate phase with Ca-disorder in split positions. Ordering of Ca triggers the displacement of Ti in the antiferroelectric phase at lower temperatures. A group-theoretical analysis for the two-step subduction process is given. The irreducible representation Y 2 + accounts for the intermediate phase A2/a (C2/c) with Ca cations in 8f Wyckoff positions below 825 K as well as for the subduction of the isotropy subgroup P2 1 /a below 496K. A high-symmetry phase with Ca in 4e positions exists only above ca. 825 K. In order to study the stepwise structural changes synchrotron radiation was used to collect X-ray diffraction data at 100 K, 295 K and 530 K on the 4-circle diffractometer at HASYLAB using a wavelength of 0.560(1) A. A total of 2292 reflections were recorded at 100 K, 1540 at 295 K and 1442 at 530 K and reduced to 705 (100 K), 707 (295 K) and 358 (530 K) unique observations respectively (sin θ/λ ≤ 0.611 A -1 for all data sets). Refinements with harmonic displacement parameters converged to R w = 0.038 (100 K), R w = 0.039 (295 K), and R w = 0.045 (530 K). The value for R w at 530 K was further reduced to 0.042 by assuming anharmonic temperature factors for Ca. A final significant improvement of the fit could be achieved for the 530 K data using splitted calcium atoms with occupation probability 0.5 in 8f positions (R w = 0.039). k + l = 2n + 1 Bragg-peaks disapper at 496 K. Between 496 K and 825 K anisotropic diffuse scattering of reflections k + l = odd is observed. APB's and deviations from a statistical distribution of disordered Ca can lead to such diffuse reflections with their intensity extended along b * and c * .","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"191 1","pages":"9 - 19"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83448565","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}
引用次数: 57
Crystal structure of dimethyl (1R*,5S*,8S*,11R*)- 10-aza-11 -hydroxy-8-dimethoxymethyltricyclo[6.3.1.01.5]dodec-9-ene-9,11-dicarboxylate, C18H27NO7 二甲基(1R*，5S*，8S*，11R*)- 10-氮杂-11 -羟基-8-二甲氧基甲基三环[6.3.1.01.5]十二-9-烯-9,11-二羧酸盐C18H27NO7的晶体结构
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.67
K. Peters, E. Peters, H. Schnering, U. Peters, W. Tochtermann
{"title":"Crystal structure of dimethyl (1R*,5S*,8S*,11R*)- 10-aza-11 -hydroxy-8-dimethoxymethyltricyclo[6.3.1.01.5]dodec-9-ene-9,11-dicarboxylate, C18H27NO7","authors":"K. Peters, E. Peters, H. Schnering, U. Peters, W. Tochtermann","doi":"10.1524/ZKRI.1997.212.1.67","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.67","url":null,"abstract":"","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"32 1","pages":"67 - 68"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86054821","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}
引用次数: 0
Crystal structure of 7,7,8,8-tetracyanoquinodimethane- 4,6,8-trimethyl-azulene complex, (C6H4)(C3N2)2* (C7H2)(C3H2)(CH3)3 (C6H4)(C3N2)2* (C7H2)(C3H2)(CH3)3的7,7,8,8-四氰喹啉二甲烷- 4,6,8-三甲基-azulene配合物的晶体结构
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.79
C. Hansmann, S. Foro, H. Lindner, H. Fuess,
{"title":"Crystal structure of 7,7,8,8-tetracyanoquinodimethane- 4,6,8-trimethyl-azulene complex, (C6H4)(C3N2)2* (C7H2)(C3H2)(CH3)3","authors":"C. Hansmann, S. Foro, H. Lindner, H. Fuess,","doi":"10.1524/ZKRI.1997.212.1.79","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.79","url":null,"abstract":"","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"45 1","pages":"79 - 80"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81769336","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}
引用次数: 0
Crystal structure of 5-methoxy-3-phenyl-6- (4-phenyl-2,3-diazabutadien-1 -yl)-1,2,4-triazine, (C6H5)CHN2CH(CN2CNC)OCH3(C6H5) 5-甲氧基-3-苯基-6-(4-苯基-2,3-二氮丁二烯-1 -基)-1,2,4-三嗪，(C6H5)CHN2CH(CN2CNC)OCH3(C6H5)的晶体结构
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.83
P. Prieto, S. Foro, H. Neunhoeffer, H. Lindner
{"title":"Crystal structure of 5-methoxy-3-phenyl-6- (4-phenyl-2,3-diazabutadien-1 -yl)-1,2,4-triazine, (C6H5)CHN2CH(CN2CNC)OCH3(C6H5)","authors":"P. Prieto, S. Foro, H. Neunhoeffer, H. Lindner","doi":"10.1524/ZKRI.1997.212.1.83","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.83","url":null,"abstract":"","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"68 1","pages":"83 - 84"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74485733","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}
引用次数: 2
Lipid bilayer standing wave conformations in aqueous cubic phases 水立方相中脂质双分子层驻波构象
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.5
M. Jacob, K. Larsson, S. Andersson
{"title":"Lipid bilayer standing wave conformations in aqueous cubic phases","authors":"M. Jacob, K. Larsson, S. Andersson","doi":"10.1524/ZKRI.1997.212.1.5","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.5","url":null,"abstract":"Certain lipid bilayers in water adapt cubic conformations of hyperbolic geometry, like periodic minimal- or nodal surfaces, and these can be dispersed into particles called cubosomes. The hyperbolic geometry requires a wide span of molecular conformations in this packing environment, and a high degree of mobility in the bilayers is therefore likely in order to provide the packing equilibrium between molecules at the flat points and those at the necks. It is here proposed that the lipid bilayers form standing waves, with the middle of the bilayers represented by the corresponding nodal surface. Transversal vibrations result in a vibration mode and longitudinal in a breathing mode, both of them being more emphasised at the flat points. The standing wave description is extended to cubosome particles, and as examples cubosomes with D-surface internal structure and tetrahedral external boundaries are presented.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"4 1","pages":"5 - 8"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75821312","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}
引用次数: 13
Crystal structure of (1R*, 10S*,11S*, 13S*)-9-oxo-12,15-dioxatetracyclo[ 6.4.2.110,13.O1,11]pentadeca-8(14)-ene-13,14-dicarboxylate, C19H24O7 (1R*， 10S*，11S*， 13S*)-9-氧-12,15-二氧四环[6.4.2.110,13. o1,11]五进-8(14)-烯-13,14-二羧酸盐C19H24O7
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.77
K. Peters, E. Peters, H. Schnering, V. Koenigstein, W. Tochtermann
{"title":"Crystal structure of (1R*, 10S*,11S*, 13S*)-9-oxo-12,15-dioxatetracyclo[ 6.4.2.110,13.O1,11]pentadeca-8(14)-ene-13,14-dicarboxylate, C19H24O7","authors":"K. Peters, E. Peters, H. Schnering, V. Koenigstein, W. Tochtermann","doi":"10.1524/ZKRI.1997.212.1.77","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.77","url":null,"abstract":"","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"38 1","pages":"77 - 78"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74775543","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}
引用次数: 5
Crystal structure of tetraaqua(orotato) magnesium(II) hydrate (1/2.5), [Mg(C5H2N2O4)(H2O)4]*2.5 H2O 四水(orotato)镁(II)水合物(1/2.5)，[Mg(C5H2N2O4)(H2O)4]*2.5 H2O的晶体结构
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.65
I. Mutikainen, R. Hämäläinen, M. Klinga, U. Turpeinen
{"title":"Crystal structure of tetraaqua(orotato) magnesium(II) hydrate (1/2.5), [Mg(C5H2N2O4)(H2O)4]*2.5 H2O","authors":"I. Mutikainen, R. Hämäläinen, M. Klinga, U. Turpeinen","doi":"10.1524/ZKRI.1997.212.1.65","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.65","url":null,"abstract":"","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"49 1","pages":"65 - 66"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74021924","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}
引用次数: 9
Crystal structure of nickel tin sulfide (3/2/2), Ni3Sn2S2 硫化镍锡(3/2/2)Ni3Sn2S2的晶体结构
Zeitschrift für Kristallographie - Crystalline Materials Pub Date : 1997-12-01 DOI: 10.1524/ZKRI.1997.212.1.50
K. Range, F. Rau, M. Zabel, H. Paulus
{"title":"Crystal structure of nickel tin sulfide (3/2/2), Ni3Sn2S2","authors":"K. Range, F. Rau, M. Zabel, H. Paulus","doi":"10.1524/ZKRI.1997.212.1.50","DOIUrl":"https://doi.org/10.1524/ZKRI.1997.212.1.50","url":null,"abstract":"","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"14 1","pages":"50 - 50"},"PeriodicalIF":0.0,"publicationDate":"1997-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89012079","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}
引用次数: 12
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