# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-07T07:48:40+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica, Section B: Structural Science') AND volume = 52 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1000428","9.888","0.0001","9.888","0.0001","3.217","0.0001","90","","90","","120","","272.4","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Barium calcium indium oxide (0.86/2/6/12)","","- Ba0.86 Ca2 In6 O12 -","- Ba0.86 Ca2 In6 O12 -","- Ba0.86 Ca2 In6 O12 -","1","0.0833333","","Baldinozzi, G; Goutenoire, F; Hervieu, M; Suard, E; Grebille, D","Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12","Acta Crystallographica B (39,1983-)","1996","52","","780","789","","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1000429","9.888","0.0001","9.888","0.0001","3.217","0.0001","90","","90","","120","","272.4","","","","","","","","","","","","","4","P 3","P 3","143","","Barium calcium indium oxide (0.83/2.10/6/12)","","- Ba0.83 Ca2.1 In6 O12 -","- Ba0.83 Ca2.1 In6 O12 -","- Ba0.83 Ca2.1 In6 O12 -","1","0.333333","","Baldinozzi, G; Goutenoire, F; Hervieu, M; Suard, E; Grebille, D","Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12","Acta Crystallographica B (39,1983-)","1996","52","","780","789","","","","","","","0.02","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1006111","8.611","0.0003","4.9933","0.0002","16.1507","0.0007","90","","110.206","0.003","90","","651.7","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Titanium bis(hydrogenphosphate(V)) hydrate - α","","- H4 O9 P2 Ti -","- H8 O9 P2 Ti -","- H32 O36 P8 Ti4 -","4","1","","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.(H~2~O) and α-Hf(HPO~4~)~2~.(H~2~O); H-atom positions","Acta Crystallographica, Section B: Structural Science","1996","52","5","896","898","10.1107/s0108768196006702","","","","","","0.01","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1006112","8.9955","0.0005","5.2439","0.0003","16.224","0.001","90","","111.234","0.004","90","","713.4","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Hafnium bis(hydrogenphosphate(V)) hydrate - α","","- H4 Hf O9 P2 -","- H8 Hf O9 P2 -","- H32 Hf4 O36 P8 -","4","1","","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.(H~2~O) and α-Hf(HPO~4~)~2~.(H~2~O); H-atom positions","Acta Crystallographica, Section B: Structural Science","1996","52","5","896","898","10.1107/s0108768196006702","","","","","","0.009","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1008736","7.2956","0.0007","7.5605","0.0007","7.2512","0.0007","90","","117.368","0.002","90","","355.2","","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","Iron iron(III) phosphate(V) - β","","- Fe2 O5 P -","- Fe2 O5 P -","- Fe8 O20 P4 -","4","0.5","","Elkaïm, E.; Berar, J. F.; Gleitzer, C.; Malaman, B.; Ijjaali, M.; Lecomte, C.","Occurrence of a monoclinic distortion in β-Fe~2~PO~5~","Acta Crystallographica, Section B: Structural Science","1996","52","3","428","431","10.1107/s0108768195014273","","","","","","0.052","","","","","","","","","","","","","","","has coordinates","200140","2020-10-21","18:00:00",""
"1100095","15.895","0.001","3.105","0.001","13.367","0.001","90","","90","","90","","659.7","","","","","","","","","","","","","4","C c m m","-C 2c 2c","63","","Hexamagnesium dihydrogensulfate hydroxide","","- H14 Mg6 O16 S -","- H14 Mg6 O16 S -","- H28 Mg12 O32 S2 -","2","0.125","","Hamada, E.; Ishizawa, N.; Marumo, F.; Ohsumi, K.; Shimizugawa, Y.; Reizen, K.; Matsunami, T.","Structure of Mg~6~SO~2~(OH)~14~ determined by micro single-crystal X-ray diffraction","Acta Crystallographica B (39,1983-)","1996","52","2","266","269","10.1107/S0108768195014443","","","","","","0.073","","","","","","","","","","","","","","","has coordinates","188422","2020-10-21","18:00:00",""
"2101421","8.007","0.004","13.002","0.002","66.24","0.01","90","","91.96","0.03","90","","6892","4","293","1","293.2","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C21 H24 Fe O -","- C21 H23 Fe O -","- C336 H368 Fe16 O16 -","16","4","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","1.5418","CuKα","","","0.072","","","0.068","","","","","3.71","3.71","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101422","23.3334","0.0018","23.3334","0.0018","7.7186","0.0011","90","","90","","90","","4202.4","0.8","294","1","294","1","","","","","","","","4","I 41 c d","I 4bw -2c","110","1-Ferrocenylethanol","1-Ferrocenylethanol","","- C12 H14 Fe O -","- C12 H14 Fe O -","- C192 H224 Fe16 O16 -","16","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.049","0.025","","0.033","0.029","","","","","0.99","0.99","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101423","9.8589","0.0007","15.28","0.0017","19.1399","0.0017","90","","90","","90","","2883.3","0.5","294","1","294","1","","","","","","","","4","P n a a","-P 2ac 2bc","56","1-Ferrocenyl-2-phenylethanol","1-Ferrocenyl-2-phenylethanol","","- C18 H18 Fe O -","- C18 H18 Fe O -","- C144 H144 Fe8 O8 -","8","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.106","0.036","","0.061","0.047","","","","","1.15","1.15","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101424","10.2443","0.0013","10.5811","0.0017","14.2487","0.0012","90","","100.19","0.009","90","","1520.1","0.3","294","1","294","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1-Ferrocenyl-1-phenylpropan-1-ol","1-Ferrocenyl-1-phenylpropan-1-ol","","- C19 H20 Fe O -","- C19 H20 Fe O -","- C76 H80 Fe4 O4 -","4","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.056","0.029","","0.047","0.042","","","","","1.14","1.14","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101425","25.387","0.004","7.6825","0.0006","17.803","0.003","90","","108.217","0.017","90","","3298.2","0.9","294","1","294","1","","","","","","","","4","C 1 c 1","C -2yc","9","1-Ferrocenyl-1-phenyl-2-methylpropan-1-ol","1-Ferrocenyl-1-phenyl-2-methylpropan-1-ol","","- C20 H22 Fe O -","- C20 H22 Fe O -","- C160 H176 Fe8 O8 -","8","2","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.027","0.022","","0.036","0.035","","","","","1.11","1.11","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101426","26.229","0.002","5.889","0.002","24.553","0.002","90","","104.114","0.011","90","","3678","1.3","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1-Ferrocenyl-1,2-diphenylethanol","1-Ferrocenyl-1,2-diphenylethanol","","- C24 H22 Fe O -","- C24 H22 Fe O -","- C192 H176 Fe8 O8 -","8","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.142","0.036","","0.057","0.044","","","","","1.08","1.08","","","","","has coordinates","191032","2020-10-21","18:00:00",""
"2101427","9.3999","0.0011","11.1988","0.0016","11.972","0.0016","117.844","0.011","98.89","0.01","102.362","0.011","1040.2","0.3","294","1","294","1","","","","","","","","4","P -1","-P 1","2","Diferrocenyl(phenyl)methanol","Diferrocenyl(phenyl)methanol","","- C27 H24 Fe2 O -","- C27 H24 Fe2 O -","- C54 H48 Fe4 O2 -","2","1","AB0340","Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.","Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol","Acta Crystallographica Section B","1996","52","1","110","121","10.1107/S0108768195007531","","","0.7107","MolybdenumKα","","0.048","0.031","","0.046","0.043","","","","","1.14","1.14","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101428","9.89","0.002","15.324","0.006","6.302","0.003","90","","90","","90","","955.1","0.6","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C7 H16 Cl N O2 -","- C7 H16 Cl N O2 -","- C28 H64 Cl4 N4 O8 -","4","1","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101429","10.35","0.004","13.028","0.002","6.816","0.001","90","","90","","90","","919.1","0.4","","","","","","","","","","","","5","P n a m","-P 2c -2n","","","","","- C6 H15 Br N2 O2 -","- C6 H15 Br N2 O2 -","- C24 H60 Br4 N8 O8 -","4","0.5","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101430","10.179","0.003","12.781","0.004","6.713","0.002","90","","90","","90","","873.3","0.5","","","","","","","","","","","","5","P n a m","-P 2c -2n","","","","","- C6 H15 Cl N2 O2 -","- C6 H15 Cl N2 O2 -","- C24 H60 Cl4 N8 O8 -","4","0.5","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101431","5.919","0.002","12.573","0.004","13.643","0.002","90","","96.46","0.02","90","","1008.9","0.5","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C6 H15 I N2 O2 -","- C6 H15 I N2 O2 -","- C24 H60 I4 N8 O8 -","4","1","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101432","10.267","0.001","15.305","0.007","6.873","0.002","90","","90","","90","","1080","0.6","","","","","","","","","","","","5","P n a m","-P 2c -2n","","","","","- C7 H16 I N O3 -","- C7 H16 I N O3 -","- C28 H64 I4 N4 O12 -","4","0.5","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101433","12.803","0.003","8.165","0.002","9.612","0.002","90","","98.09","0.02","90","","994.8","0.4","","","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C14 H30 I2 N2 O4 -","- C14 H30 I2 N2 O4 -","- C28 H60 I4 N4 O8 -","2","1","AB0341","Frydenvang, K.; Jensen, B.","Conformational analysis of acetylcholine and related choline esters","Acta Crystallographica Section B","1996","52","1","184","193","10.1107/S0108768195007567","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101434","18.64","0.005","13.088","0.008","7.502","0.004","90","","90","","90","","1830.2","1.6","","","","","","","","","","","","5","P n a 21","P 2c -2n","","","","","- C16 H21 N3 O7 S -","- C16 H21 N3 O7 S -","- C64 H84 N12 O28 S4 -","4","1","BK0027","Russell, V. A.; Ward, M. D.","Solid-state structure of a layered hydrogen-bonded salt: guanidinium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate methanol solvate","Acta Crystallographica Section B","1996","52","1","209","214","10.1107/S0108768195009980","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101435","29.145","0.003","29.145","0.003","7.695","0.001","90","","90","","90","","6536.4","1.3","","","","","","","","","","","","3","I 4","I 4","","","","","- C34 H44 O14.5 -","- C37 H50 O16 -","- C296 H400 O128 -","8","1","CR0491","Govindachari, T. R.; Geetha Gopalakrishnan,; Rajan, S. S.; Kabaleeswaran, V.; Lessinger, L.","Molecular and crystal structure of azadirachtin-H","Acta Crystallographica Section B","1996","52","1","145","150","10.1107/S0108768195010056","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101436","37.754","0.007","5.4109","0.0008","41.07","0.009","90","","103.58","0.02","90","","8155","3","","","","","","","","","","","","5","C 1 c 1","C -2yc","","","","","- Bi2 Ca Cu2 O8 Sr2 -","- Bi2 Ca Cu2 O8.22222 Sr2 -","- Bi72 Ca36 Cu72 O296 Sr72 -","36","9","DU0400","Gladyshevskii, R. E.; Flükiger, R.","Modulated structure of Bi~2~Sr~2~CaCu~2~O~8+{δ~}, a high-<i>T</i>~c~ superconductor with monoclinic symmetry","Acta Crystallographica Section B","1996","52","1","38","53","10.1107/S0108768195007075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101437","5.4112","0.0007","30.873","0.007","5.416","0.002","90","","90","","90","","904.8","0.4","","","","","","","","","","","","5","C c c 2","C 2 -c","","","","","- Bi2 Ca Cu2 O8 Sr2 -","- Bi4 Ca Cu2 O8 Sr2 -","- Bi16 Ca4 Cu8 O32 Sr8 -","4","0.5","DU0400","Gladyshevskii, R. E.; Flükiger, R.","Modulated structure of Bi~2~Sr~2~CaCu~2~O~8+{δ~}, a high-<i>T</i>~c~ superconductor with monoclinic symmetry","Acta Crystallographica Section B","1996","52","1","38","53","10.1107/S0108768195007075","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101438","3.148","0.001","3.148","0.001","4.779","0.002","90","","90","","120","","41.01","0.03","298","","","","","","","","","","","3","P -3 m 1","-P 3 2""","","","","","- H2 Mg O2 -","- H6 Mg O2 -","- H6 Mg O2 -","1","0.0833333","DU0401","Desgranges, L.; Calvarin, G.; Chevrier, G.","Interlayer interactions in <i>M</i>(OH)~2~: a neutron diffraction study of Mg(OH)~2~","Acta Crystallographica Section B","1996","52","1","82","86","10.1107/S0108768195008275","","neutron","0.833","neutron","","","0.0242","","","0.024","","","","3.22","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101439","3.145","0.001","3.145","0.001","4.74","0.002","90","","90","","120","","40.6","0.03","70","","","","","","","","","","","3","P -3 m 1","-P 3 2""","","","","","- H2 Mg O2 -","- H6 Mg O2 -","- H6 Mg O2 -","1","0.0833333","DU0401","Desgranges, L.; Calvarin, G.; Chevrier, G.","Interlayer interactions in <i>M</i>(OH)~2~: a neutron diffraction study of Mg(OH)~2~","Acta Crystallographica Section B","1996","52","1","82","86","10.1107/S0108768195008275","","neutron","0.833","neutron","","","0.0184","","","0.0182","","","","2.54","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101440","7.672","0.001","8.217","0.002","29.042","0.002","90","","92.41","0.01","90","","1829.2","0.5","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 Cl2 O4 -","- C20 H14 Cl2 O4 -","- C80 H56 Cl8 O16 -","4","1","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101441","7.864","0.002","27.588","0.002","8.76","0.002","90","","101.88","0.02","90","","1859.8","0.7","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H14 N2 O4 -","- C22 H14 N2 O4 -","- C88 H56 N8 O16 -","4","1","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101442","15.328","0.003","14.483","0.002","20.421","0.001","90","","105.65","0.01","90","","4365.3","1.1","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C26 H19 N2 O4 -","- C26 H19 N2 O4 -","- C208 H152 N16 O32 -","8","2","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101443","15.174","0.002","14.408","0.002","20.531","0.002","90","","109.21","0.01","90","","4238.7","0.9","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24.8 H17.5 N2 O4 -","- C25.5 H18.5 N2 O4 -","- C204 H148 N16 O32 -","8","2","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101444","14.9","0.002","15.128","0.009","8.809","0.003","105.03","0.03","90.22","0.02","82.79","0.03","1901.7","1.4","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C22 H20 O6 -","- C22 H20 O6 -","- C88 H80 O24 -","4","2","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101445","14.867","0.001","8.109","0.001","14.944","0.001","90","","90","","90","","1801.6","0.3","","","","","","","","","","","","4","P n a 21","P 2c -2n","","","","","- C20 H14 Cl2 O4 -","- C20 H14 Cl2 O4 -","- C80 H56 Cl8 O16 -","4","1","FG0003","Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.","Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes","Acta Crystallographica Section B","1996","52","1","151","158","10.1107/S0108768195005854","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101446","20.009","0.003","19.909","0.004","13.366","0.002","90","","90","","90","","5324.5","1.6","298","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C1.92 H1.32 Al0.04 Cl0.64 O24 Si11.96 -","- C6 H4 Cl2 O24 Si12 -","- C48 H32 Cl16 O192 Si96 -","8","1","HU0426","van Koningsveld, H.; Jansen, J. C.; Man, A. J. M. de","Single-crystal structure analysis and energy minimizations of a MFI-type zeolite at low <i>p</i>-dichlorobenzene sorbate loading","Acta Crystallographica Section B","1996","52","1","131","139","10.1107/S0108768195008512","","","0.71073","Mo","","","0.044","","","0.048","","","","","2.99","2.99","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101447","20.102","0.006","19.797","0.009","13.436","0.003","90","","90","","90","","5347","3","293","","","","","","","","","","","6","P 21 21 21","P 2ac 2ab","","","","","- C12 H8 Al0.08 Cl4 O48 Si23.92 -","- C12 H8 Cl4 O48 Si24 -","- C48 H32 Cl16 O192 Si96 -","4","1","HU0427","van Koningsveld, H.; Jansen, J. C.; van Bekkum, H.","The location of <i>p</i>-dichlorobenzene in a single crystal of zeolite H-ZSM-5 at high sorbate loading","Acta Crystallographica Section B","1996","52","1","140","144","10.1107/S0108768195008524","","","0.71073","Mo","","","0.046","","","0.039","","","","2.27","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101448","13.922","0.006","6.951","0.003","30.173","0.007","90","","93.04","0.03","90","","2915.8","1.9","298","2","298","2","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C16 H16 Cl N O3 -","- C16 H16 Cl N O3 -","- C128 H128 Cl8 N8 O24 -","8","2","KA0027","Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L.","Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns","Acta Crystallographica Section B","1996","52","1","194","200","10.1107/S0108768195008135","","","1.5418","CuKα","","0.3347","0.0748","","0.342","0.1907","","","","0.97","1.308","1.308","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101449","11.146","0.004","12.343","0.002","13.737","0.008","90","","107.92","0.05","90","","1798.2","1.4","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H20 Cl N O4 -","- C18 H20 Cl N O4 -","- C72 H80 Cl4 N4 O16 -","4","2","KA0027","Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L.","Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns","Acta Crystallographica Section B","1996","52","1","194","200","10.1107/S0108768195008135","","","1.5418","CuKα","","0.1532","0.067","","0.2709","0.1749","","","","1.02","1.049","1.049","","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2101450","12.477","0.003","12.646","0.004","13.4267","0.0011","90","","102.747","0.012","90","","2066.3","0.8","293","2","293","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C20 H26 Cl N O6 -","- C20 H26 Cl N O6 -","- C80 H104 Cl4 N4 O24 -","4","2","KA0027","Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L.","Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns","Acta Crystallographica Section B","1996","52","1","194","200","10.1107/S0108768195008135","","","1.5418","CuKα","","0.1782","0.0652","","0.2713","0.1745","","","","1.018","1.126","1.126","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101451","14.07","0.02","14.07","0.02","7.3","0.01","90","","90","","90","","1445","4","160","1","","","","","","","","","","3","I 4 c m","I 4 -2c","108","","","","- Al3 F19 Pb5 -","- Al3 F19 Pb5 -","- Al12 F76 Pb20 -","4","0.25","MD0001","Sarraute, S.; Ravez, J.; Von der Mühll, R.; Bravic, G.; Feigelson, R. S.; Abrahams, S. C.","Structure of ferroelectric Pb~5~Al~3~F~19~ at 160 K, polarization reversal and relationship to ferroelectric Pb~5~Cr~3~F~19~ at 295 K","Acta Crystallographica Section B","1996","52","1","72","77","10.1107/S0108768195008366","","","0.71073","Mo","","","0.0527","","","0.048","","","","","1.065","1.065","","","","","has coordinates","208225","2020-10-21","18:00:00",""
"2101452","15.875","0.001","17.583","0.001","24.27","0.002","90","","90","","90","","6774.5","0.8","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C42 H92.5 Ca2 Cl4 O46.25 -","- C42 H49 Ca2 Cl4 O47 -","- C168 H196 Ca8 Cl16 O188 -","4","1","PA0290","Nicolis, I.; Coleman, A. W.; Charpin, P.; Rango, C. de","First sphere coordination of divalent metal cations by cyclodextrin: structure of the β-cyclodextrin‒calcium chloride‒water (1/2/11.25) compound","Acta Crystallographica Section B","1996","52","1","122","130","10.1107/S0108768195002321","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101453","11.136","0.002","6.649","0.001","8.091","0.001","90","","90","","90","","599.08","0.16","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","PA0307","Hamzaoui, F.; Baert, F.; Wojcik, G.","Electron-density study of <i>m</i>-nitrophenol in the orthorhombic structure","Acta Crystallographica Section B","1996","52","1","159","164","10.1107/S0108768195006719","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2101454","3.9488","0.0003","3.9488","0.0003","12.1869","0.0009","90","","90","","90","","190.03","0.02","293","","","","","","","","","","","3","I 4/m m m","-I 4 2","","","","","- Cu Nd2 O4 -","- Cu Nd2 O4 -","- Cu2 Nd4 O8 -","2","0.0625","SH0051","Makarova, I. P.; Simonov, V. I.; Blomberg, M. K.; Merisalo, M. J.","X-ray diffraction study of Nd~2~CuO~4~ single crystals at 20 K","Acta Crystallographica Section B","1996","52","1","93","99","10.1107/S0108768195009967","","","0.5609","AgKα","","","0.007","","","0.0082","","","","1.84","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101455","3.9379","0.0002","3.9379","0.0002","12.14","0.0006","90","","90","","90","","188.256","0.016","20","","","","","","","","","","","3","I 4/m m m","-I 4 2","","","","","- Cu Nd2 O4 -","- Cu Nd2 O4 -","- Cu2 Nd4 O8 -","2","0.0625","SH0051","Makarova, I. P.; Simonov, V. I.; Blomberg, M. K.; Merisalo, M. J.","X-ray diffraction study of Nd~2~CuO~4~ single crystals at 20 K","Acta Crystallographica Section B","1996","52","1","93","99","10.1107/S0108768195009967","","","0.5609","AgKα","","","0.006","","","0.0076","","","","1.82","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101456","10.68535","0.00007","10.68535","0.00007","10.68535","0.00007","89.7364","0.0009","89.7364","0.0009","89.7364","0.0009","1219.98","0.014","","","","","","","","","","","","2","R -3 m","-P 3* 2","","","","","- Pu0.6 U0.4 -","- Pu -","- Pu58 -","58","","VS0125","Lawson, A. C.; Goldstone, J. A.; Cort, B.; Martinez, R. J.; Vigil, F. A.; Zocco, T. G.; Richardson, Jnr, J. W.; Mueller, M. H.","Structure of ζ-phase plutonium‒uranium","Acta Crystallographica Section B","1996","52","1","32","37","10.1107/S0108768195006811","","","0.71069","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101457","15.0765","0.0001","15.0765","0.0001","18.5925","0.0003","90","","90","","120","","3659.9","0.07","","","","","","","","","","","","2","R -3 m","-R 3 2""","","","","","- Pu0.6 U0.4 -","- Pu3 -","- Pu174 -","58","","VS0125","Lawson, A. C.; Goldstone, J. A.; Cort, B.; Martinez, R. J.; Vigil, F. A.; Zocco, T. G.; Richardson, Jnr, J. W.; Mueller, M. H.","Structure of ζ-phase plutonium‒uranium","Acta Crystallographica Section B","1996","52","1","32","37","10.1107/S0108768195006811","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101458","7.664","0.006","9.874","0.008","14.851","0.008","101.71","0.05","90.45","0.05","102.27","0.05","1073.8","1.4","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C18 H20 N2 O4 S4 -","- C18 H20 N2 O4 S4 -","- C36 H40 N4 O8 S8 -","2","1","AB0334","Nüesch, F.; Grätzel, M.; Nesper, R.; Shklover, V.","Crystal and molecular structures of 3-acetyl-5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine and its lithium and sodium salts. Layered organic–inorganic structures","Acta Crystallographica Section B","1996","52","2","277","286","10.1107/S0108768195008263","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101459","7.249","0.005","10.773","0.006","16.433","0.013","87.66","0.06","85.22","0.06","77.04","0.06","1245.9","1.5","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C20.5 H27.5 Li N3.5 O6.5 S3 -","- C22 H24 Li N3.5 O7 S3 -","- C44 H48 Li2 N7 O14 S6 -","2","1","AB0334","Nüesch, F.; Grätzel, M.; Nesper, R.; Shklover, V.","Crystal and molecular structures of 3-acetyl-5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine and its lithium and sodium salts. Layered organic–inorganic structures","Acta Crystallographica Section B","1996","52","2","277","286","10.1107/S0108768195008263","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101460","46.209","0.012","7.005","0.007","16.583","0.008","90","","109.45","0.04","90","","5061","6","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","","","","","- C16 H29 N2 Na O11 S3 -","- C16 H29 N2 Na O11 S3 -","- C128 H232 N16 Na8 O88 S24 -","8","1","AB0334","Nüesch, F.; Grätzel, M.; Nesper, R.; Shklover, V.","Crystal and molecular structures of 3-acetyl-5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine and its lithium and sodium salts. Layered organic‒inorganic structures","Acta Crystallographica Section B","1996","52","2","277","286","10.1107/S0108768195008263","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101461","15.15","0.005","14.846","0.006","12.785","0.003","90","","93.26","0.02","90","","2870.9","1.6","296","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H33 Co N5 O4 P -","- C29 H33 Co N5 O4 P -","- C116 H132 Co4 N20 O16 P4 -","4","1","AS0694","Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.","Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates","Acta Crystallographica Section B","1996","52","2","303","313","10.1107/S0108768195011736","","","0.71073","MoKα","","","0.0798","","","0.2149","","","","","1.187","1.187","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101462","59.684","0.008","14.909","0.002","12.956","0.002","90","","90","","90","","11529","3","296","","","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C29 H33 Co N5 O4 P -","- C29 H33 Co N5 O4 P -","- C464 H528 Co16 N80 O64 P16 -","16","2","AS0694","Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.","Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates","Acta Crystallographica Section B","1996","52","2","303","313","10.1107/S0108768195011736","","","1.54184","CuKα","","","0.0597","","","0.1276","","","","","1.138","1.138","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101463","15.103","0.008","13.483","0.009","14.908","0.005","90","","107.12","0.04","90","","2901","3","296","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H33 Co N5 O4 P -","- C31 H37 Co N6 O4 P -","- C124 H148 Co4 N24 O16 P4 -","4","1","AS0694","Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.","Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates","Acta Crystallographica Section B","1996","52","2","303","313","10.1107/S0108768195011736","","","0.71073","MoKα","","","0.0598","","","0.125","","","","","1.169","1.169","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101464","14.926","0.004","18.433","0.004","10.642","0.005","90","","90","","90","","2927.9","1.7","296","","","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C29 H33 Co N5 O4 P -","- C31 H37 Co N6 O4 P -","- C124 H148 Co4 N24 O16 P4 -","4","1","AS0694","Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.","Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates","Acta Crystallographica Section B","1996","52","2","303","313","10.1107/S0108768195011736","","","0.71073","MoKα","","","0.0663","","","0.1437","","","","","0.981","0.981","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101465","7.483","0.004","8.881","0.004","4.731","0.004","91.29","0.06","93.23","0.06","100.24","0.04","308.7","0.3","297","","","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H9 N O4 -","- C4 H10 N O4 -","- C8 H20 N2 O8 -","2","1","AS0697","Hirano, A.; Kubozono, Y.; Maeda, H.; Ishida, H.; Kashino, S.","Structure of ammonium hydrogen succinate above and below the phase transition around 170K","Acta Crystallographica Section B","1996","52","2","323","327","10.1107/S0108768195012432","","","0.71073","MoKα","","","0.034","","","0.029","","","","","1.49","1.49","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101466","7.437","0.001","8.834","0.002","4.6927","0.0006","91.32","0.01","93.37","0.01","100.68","0.01","302.26","0.09","190","","","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H9 N O4 -","- C4 H10 N O4 -","- C8 H20 N2 O8 -","2","1","AS0697","Hirano, A.; Kubozono, Y.; Maeda, H.; Ishida, H.; Kashino, S.","Structure of ammonium hydrogen succinate above and below the phase transition around 170K","Acta Crystallographica Section B","1996","52","2","323","327","10.1107/S0108768195012432","","","0.71073","MoKα","","","0.043","","","0.048","","","","","1.33","1.33","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101467","7.4384","0.0006","8.8222","0.0007","4.6875","0.0006","91.48","0.01","93.178","0.009","100.85","0.006","301.44","0.05","150","","","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H9 N O4 -","- C4 H10 N O4 -","- C8 H20 N2 O8 -","2","1","AS0697","Hirano, A.; Kubozono, Y.; Maeda, H.; Ishida, H.; Kashino, S.","Structure of ammonium hydrogen succinate above and below the phase transition around 170K","Acta Crystallographica Section B","1996","52","2","323","327","10.1107/S0108768195012432","","","0.71073","MoKα","","","0.038","","","0.043","","","","","1.25","1.25","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101468","5.7208","0.0006","8.211","0.001","8.831","0.001","90","","90.94","0.01","90","","414.77","0.08","","","108","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C10 H10 V -","- C20 H20 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101469","5.772","0.001","8.111","0.002","8.981","0.002","90","","89.95","0.02","90","","420.4","0.2","","","170","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C10 V -","- C20 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101470","5.772","0.001","8.111","0.002","8.981","0.002","90","","89.95","0.02","90","","420.4","0.2","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C20 V -","- C40 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101471","5.885","0.001","8.013","0.003","9.251","0.003","90","","88.8","0.02","90","","436.1","0.2","","","297","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C10 H10 V -","- C20 H20 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101472","5.885","0.001","8.013","0.003","9.251","0.003","90","","88.8","0.02","90","","436.1","0.2","","","297","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C20 V -","- C40 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101473","5.934","0.002","8.013","0.004","9.344","0.004","90","","91.52","0.04","90","","444.1","0.3","","","357","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H10 V -","- C20 V -","- C40 V2 -","2","0.5","BK0022","Antipin, M. Yu.; Boese, R.","Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder","Acta Crystallographica Section B","1996","52","2","314","322","10.1107/S0108768195012213","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101474","5.753","0.002","7.498","0.003","10.649","0.004","105.71","0.03","93.64","0.03","97.63","0.03","435.9","0.3","15","","","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H17 N O2 -","- C8 H17 N O2 -","- C16 H34 N2 O4 -","2","1","BK0025","Luo, J.; Ruble, J. R.; Craven, B. M.; McMullan, R. K.","Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~","Acta Crystallographica Section B","1996","52","2","357","368","10.1107/S0108768195011025","","neutron","","neutron","","","0.076","","","0.09","","","","","2.703","2.703","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101475","5.75","0.001","7.486","0.002","10.622","0.004","105.81","0.02","93.66","0.02","97.66","0.02","433.6","0.2","15","","","","","","","","","","","5","P -1","-P 1","2","","","","- C8 H6 D11 N O2 -","- C8 H6 D11 N O2 -","- C16 H12 D22 N2 O4 -","2","1","BK0025","Luo, J.; Ruble, J. R.; Craven, B. M.; McMullan, R. K.","Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~","Acta Crystallographica Section B","1996","52","2","357","368","10.1107/S0108768195011025","","neutron","1.0462","neutron","","","0.035","","","0.049","","","","","1.373","1.373","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101476","4.251","0.002","4.463","0.003","10.86","0.003","90","","90","","90","","206.04","0.18","293","","","","","","","","","","","3","P 21 n m","P -2 2ac","31","","","","- B4 O7 Pb -","- B4 O7 Pb -","- B8 O14 Pb2 -","2","0.5","BM0004","Corker, D. L.; Glazer, A. M.","Structure and optical non-linearity of PbO.2B~2~O~3~","Acta Crystallographica Section B","1996","52","2","260","265","10.1107/S0108768195013310","","","0.71069","MoKα","","","2.23","","","2.52","","","","","1.07","1.07","","","","","has coordinates","208158","2020-10-21","18:00:00",""
"2101477","4.9839","0.0001","8.5544","0.0002","9.2413","0.0002","90","","90","","90","","393.996","0.015","298","","","","","","","","","","","3","P n a 21","P 2c -2n","","","","","- Al Fe O3 -","- Al Fe O3 -","- Al8 Fe8 O24 -","8","2","BR0041","Bouree, F.; Baudour, J. L.; Elbadraoui, E.; Musso, J.; Laurent, C.; Rousset, A.","Crystal and magnetic structure of piezoelectric, ferrimagnetic and magnetoelectric aluminium iron oxide FeAlO~3~ from neutron powder diffraction","Acta Crystallographica Section B","1996","52","2","217","222","10.1107/S0108768195010330","","neutron","1.2268","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101478","4.9792","0.0001","8.5466","0.0002","9.2345","0.0002","90","","90","","90","","392.976","0.015","30","","","","","","","","","","","3","P n a 21","P 2c -2n","","","","","- Al Fe O3 -","- Al Fe O3 -","- Al8 Fe8 O24 -","8","2","BR0041","Bouree, F.; Baudour, J. L.; Elbadraoui, E.; Musso, J.; Laurent, C.; Rousset, A.","Crystal and magnetic structure of piezoelectric, ferrimagnetic and magnetoelectric aluminium iron oxide FeAlO~3~ from neutron powder diffraction","Acta Crystallographica Section B","1996","52","2","217","222","10.1107/S0108768195010330","","neutron","1.2268","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101479","9.469","0.005","14.752","0.007","10.859","0.005","90","","90","","90","","1516.9","1.3","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","","","","","- C7 H3 Cl N2 O2 -","- C7 H3 Cl N2 O2 -","- C56 H24 Cl8 N16 O16 -","8","1","CR0483","Britton, D.; Cramer, C. J.","Structures of four <i>o</i>-nitrobenzonitriles","Acta Crystallographica Section B","1996","52","2","344","351","10.1107/S0108768195010500","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101480","9.969","0.002","14.728","0.004","10.179","0.003","90","","90","","90","","1494.5","0.7","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","","","","","- C8 H6 N2 O2 -","- C8 H6 N2 O2 -","- C64 H48 N16 O16 -","8","1","CR0483","Britton, D.; Cramer, C. J.","Structures of four <i>o</i>-nitrobenzonitriles","Acta Crystallographica Section B","1996","52","2","344","351","10.1107/S0108768195010500","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101481","7.889","0.002","15.064","0.012","7.311","0.004","90","","118.22","0.03","90","","765.6","0.8","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C7 H3 Cl N2 O2 -","- C7 H3 Cl N2 O2 -","- C28 H12 Cl4 N8 O8 -","4","1","CR0483","Britton, D.; Cramer, C. J.","Structures of four <i>o</i>-nitrobenzonitriles","Acta Crystallographica Section B","1996","52","2","344","351","10.1107/S0108768195010500","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101482","13.081","0.006","9.027","0.004","6.545","0.003","90","","90","","90","","772.8","0.6","","","","","","","","","","","","4","P b c n","-P 2n 2ab","","","","","- C7 H3 N3 O4 -","- C7 H3 N3 O4 -","- C28 H12 N12 O16 -","4","0.5","CR0483","Britton, D.; Cramer, C. J.","Structures of four <i>o</i>-nitrobenzonitriles","Acta Crystallographica Section B","1996","52","2","344","351","10.1107/S0108768195010500","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101483","12.5048","0.0004","3.8724","0.0002","18.5041","0.0007","90","","104.131","0.003","90","","868.92","0.06","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C18 H8 N4 Se4 -","- C18 H8 N4 Se4 -","- C36 H16 N8 Se8 -","2","0.5","CR0487","Corfield, P. W. R.; La Placa, S. J.","Structure of the charge-transfer salt 2,2',5,5'-tetraselenafulvalene‒7,7,8,8-tetracyano-<i>p</i>-quinodimethane (TSeF‒TCNQ)","Acta Crystallographica Section B","1996","52","2","384","387","10.1107/S0108768195012286","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101484","12.0643","0.0003","12.0643","0.0003","12.0643","0.0003","90","","90","","90","","1756","","293","2","","","","","","","","","Val Malenco, Italy","4","I a -3 d","-I 4bd 2c 3","230","","","Andradite","- Ca3 Fe2 O12 Si3 -","- Ca3 Fe2 O12 Si3 -","- Ca24 Fe16 O96 Si24 -","8","0.0833333","CR0497","Pilati, T.; Demartin, F.; Gramaccioli, C. M.","Atomic displacement parameters for garnets: a lattice-dynamical evaluation","Acta Crystallographica Section B","1996","52","2","239","250","10.1107/S0108768195010925","","","0.71073","MoKα","","","0.011","","","0.013","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:08",""
"2101485","13.742","0.002","11.058","0.0007","16.7504","0.0014","90","","96.644","0.011","90","","2528.3","0.5","295","2","295","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","","","- C52 H49 F6 P5 Pt2 S -","- C52 H48 F6 P5 Pt2 S -","- C104 H96 F12 P10 Pt4 S2 -","2","0.5","FG0001","Clegg, William; Capdevila, Mercè; González-Duarte, Pilar; Sola, Joan","Structural investigation of homonuclear Pt~2~ and heteronuclear PdPt complexes containing a metal‒metal bond bridged by hydrido and sulfido ligands","Acta Crystallographica Section B","1996","52","2","270","276","10.1107/S0108768195010640","","","0.71073","MoKα","","0.0609","0.0295","","0.0858","0.0683","","","","1.097","1.063","1.063","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101486","13.724","0.004","11.097","0.002","16.74","0.004","90","","96.77","0.03","90","","2531.6","1.1","295","2","295","2","","","","","","","","7","P 1 2/n 1","-P 2yac","13","","","","- C52 H49 F6 P5 Pd Pt S -","- C52 H49 F6 P5 Pd0.974 Pt1.026 S -","- C104 H98 F12 P10 Pd1.948 Pt2.052 S2 -","2","0.5","FG0001","Clegg, William; Capdevila, Mercè; González-Duarte, Pilar; Sola, Joan","Structural investigation of homonuclear Pt~2~ and heteronuclear PdPt complexes containing a metal‒metal bond bridged by hydrido and sulfido ligands","Acta Crystallographica Section B","1996","52","2","270","276","10.1107/S0108768195010640","","","0.71073","MoKα","","0.082","0.0366","","0.1001","0.081","","","","1.046","1.082","1.082","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101487","13.689","0.004","21.857","0.007","16.662","0.005","90","","95.92","0.03","90","","4959","3","160","1","160","1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C52 H49 F6 P5 Pt2 S -","- C52 H48.96 F6 P5 Pt2 S -","- C208 H195.84 F24 P20 Pt8 S4 -","4","1","FG0001","Clegg, William; Capdevila, Mercè; González-Duarte, Pilar; Sola, Joan","Structural investigation of homonuclear Pt~2~ and heteronuclear PdPt complexes containing a metal‒metal bond bridged by hydrido and sulfido ligands","Acta Crystallographica Section B","1996","52","2","270","276","10.1107/S0108768195010640","","","0.71073","MoKα","","0.0872","0.0385","","0.1163","0.085","","","","1.099","1.054","1.054","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101488","11.559","0.002","8.018","0.001","11.697","0.002","90","","98.01","0.01","90","","1073.5","0.3","223","","223","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,3,5,7-tetranitro-3,7-diazabicyclo[3.3.0]octane","","- C6 H8 N6 O8 -","- C6 H8 N6 O8 -","- C24 H32 N24 O32 -","4","1","FG0002","Ammon, H. L.; Du, Z.; Gilardi, R. D.; Dave, P. R.; Forohar, F.; Axenrod, T.","Structure of 1,3,5,7-tetranitro-3,7-diazabicyclo-[3.3.0]octane. Structure solution from molecular packing analysis","Acta Crystallographica Section B","1996","52","2","352","356","10.1107/S0108768195010652","","","1.54178","CuKα","","","0.038","","","0.044","","","","","2.06","2.06","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101489","9.47","0.003","9.034","0.003","14.08","0.004","90","","95.81","0.03","90","","1198.4","0.6","200","","","","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C6 H24 Cl9 N3 Sb2 -","- C8 H32 Cl9 N4 Sb2 -","- C16 H64 Cl18 N8 Sb4 -","2","1","HR0024","Zaleski, J.; Pietraszko, A.","Structure at 200 and 298 K and X-ray investigations of the phase transition at 242 K of [NH~2~(CH~3~)~2~]~3~Sb~2~Cl~9~ (DMACA)","Acta Crystallographica Section B","1996","52","2","287","295","10.1107/S0108768195010615","","","0.71073","MoKα","","","0.0241","","","0.0252","","","","","0.95","0.95","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101490","9.686","0.003","9.037","0.003","14.066","0.004","90","","95.57","0.03","90","","1225.4","0.7","298","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H24 Cl9 N3 Sb2 -","- C10 H46 Cl9 N8 Sb2 -","- C20 H92 Cl18 N16 Sb4 -","2","0.5","HR0024","Zaleski, J.; Pietraszko, A.","Structure at 200 and 298 K and X-ray investigations of the phase transition at 242 K of [NH~2~(CH~3~)~2~]~3~Sb~2~Cl~9~ (DMACA)","Acta Crystallographica Section B","1996","52","2","287","295","10.1107/S0108768195010615","","","0.71073","MoKα","","","0.0336","","","0.0347","","","","","1.26","1.26","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101491","8.534","0.004","9.352","0.001","12.371","0.002","92.59","0.01","96.16","0.02","116.05","0.02","877.2","0.5","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H22 N4 O6 -","- C16 H22 N4 O6 -","- C32 H44 N8 O12 -","2","1","HU0428","Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.","The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization","Acta Crystallographica Section B","1996","52","2","376","383","10.1107/S0108768195012006","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101492","7.9","0.004","10.061","0.008","12.048","0.004","71.37","0.05","78.13","0.03","72.17","0.05","857.6","0.9","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H22 N4 O6 -","- C16 H22 N4 O6 -","- C32 H44 N8 O12 -","2","1","HU0428","Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.","The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization","Acta Crystallographica Section B","1996","52","2","376","383","10.1107/S0108768195012006","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101493","8.558","0.002","11.077","0.002","11.437","0.003","108.57","0.02","94.37","0.02","99.77","0.02","1002.9","0.4","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C20 H22 N4 O6 -","- C20 H22 N4 O6 -","- C40 H44 N8 O12 -","2","1","HU0428","Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.","The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization","Acta Crystallographica Section B","1996","52","2","376","383","10.1107/S0108768195012006","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101494","10.357","0.004","14.578","0.005","12.676","0.002","90","","97.99","0.03","90","","1895.3","1","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H22 N4 O6 -","- C20 H22 N4 O6 -","- C80 H88 N16 O24 -","4","1","HU0428","Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.","The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization","Acta Crystallographica Section B","1996","52","2","376","383","10.1107/S0108768195012006","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101495","34.845","0.009","10.013","0.004","10.918","0.004","90","","90","","90","","3809","2","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H23 N3 O2 -","- C21 H23 N3 O2 -","- C168 H184 N24 O16 -","8","1","KA0029","André, C.; Luger, P.; Lotz, S.; Fehlhammer, W.-P.","The crystal packing modes of three sterically overcrowded imidazole derivatives","Acta Crystallographica Section B","1996","52","2","369","375","10.1107/S0108768195011293","","","1.5418","CuKα","","","0.061","","","0.038","","","","","1.84","1.84","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101496","8.321","0.002","12.411","0.004","17.008","0.006","90","","90","","90","","1756.4","0.9","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H21 N3 O2 -","- C19 H21 N3 O2 -","- C76 H84 N12 O8 -","4","1","KA0029","André, C.; Luger, P.; Lotz, S.; Fehlhammer, W.-P.","The crystal packing modes of three sterically overcrowded imidazole derivatives","Acta Crystallographica Section B","1996","52","2","369","375","10.1107/S0108768195011293","","","1.5418","CuKα","","","0.035","","","0.033","","","","","4.06","4.06","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101497","16.607","0.002","11.427","0.003","9.668","0.002","90","0.02","114.38","0.02","90","0.02","1671.1","0.6","293","","293","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C19 H21 N3 -","- C19 H21 N3 -","- C76 H84 N12 -","4","1","KA0029","André, C.; Luger, P.; Lotz, S.; Fehlhammer, W.-P.","The crystal packing modes of three sterically overcrowded imidazole derivatives","Acta Crystallographica Section B","1996","52","2","369","375","10.1107/S0108768195011293","","","1.5418","CuKα","","","0.038","","","0.037","","","","","4.52","4.52","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101498","16.393","0.007","9.235","0.008","11.176","0.012","90","","128.01","0.07","90","","1333","2","293","","","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C18 H36 Cl2 N2 Pd2 S4 -","- C18 H36 Cl2 N2 Pd2 S4 -","- C36 H72 Cl4 N4 Pd4 S8 -","2","0.5","LI0206","Nyburg, S. C.","Structure of a twin initially solved from a partial data set: di-μ-chlorobis-[di-<i>n</i>-butyldithiocarbamato]dipalladium","Acta Crystallographica Section B","1996","52","2","328","331","10.1107/S0108768195012808","","","0.7107","Mo","","","0.053","","","0.06","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101499","3.56658","0.00007","3.56658","0.00007","3.56658","0.00007","90","","90","","90","","45.3687","0.0015","","","","","","","","","","","","1","F d -3 m","-F 4vw 2vw 3","","","","","- C -","- C -","- C8 -","8","","OH0046","Yamanaka, T.; Morimoto, S.","Isotope effect on anharmonic thermal atomic vibration and κ refinement of ^12^C and ^3^C diamond","Acta Crystallographica Section B","1996","52","2","232","238","10.1107/S0108768195010810","","","0.69715","synchroton","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2101500","12.206","0.007","14.451","0.006","6.25","0.004","90","","90","","90","","1102.4","1.1","294","","","","","","","","","","","5","P 21 21 2","P 2 2ab","18","","","","- C4 H16 N Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0054","Suzuki, E.; Muta, T.; Nozaki, R.; Shiozaki, Y.","Modification of crystal structure of ammonium Rochelle salt [NaNH~4~(+)-C~4~H~4~O~6~.4H~2~O] owing to the replacement of NH~4~ ions with K ions","Acta Crystallographica Section B","1996","52","2","296","302","10.1107/S0108768195010822","","","0.70926","MoKα~1~","","","0.038","","","0.032","","","","","1.2116","1.2116","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101501","12.172","0.004","14.421","0.004","6.239","0.002","90","","90","","90","","1095.2","0.6","294","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H15.76 K0.06 N0.94 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0054","Suzuki, E.; Muta, T.; Nozaki, R.; Shiozaki, Y.","Modification of crystal structure of ammonium Rochelle salt [NaNH~4~(+)-C~4~H~4~O~6~.4H~2~O] owing to the replacement of NH~4~ ions with K ions","Acta Crystallographica Section B","1996","52","2","296","302","10.1107/S0108768195010822","","","0.70926","MoKα~1~","","","0.0398","","","0.0298","","","","","0.7314","0.7314","","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2101502","12.165","0.009","14.42","0.007","6.239","0.004","90","","90","","90","","1094","1","294","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H15.6 K0.1 N0.9 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0054","Suzuki, E.; Muta, T.; Nozaki, R.; Shiozaki, Y.","Modification of crystal structure of ammonium Rochelle salt [NaNH~4~(+)-C~4~H~4~O~6~.4H~2~O] owing to the replacement of NH~4~ ions with K ions","Acta Crystallographica Section B","1996","52","2","296","302","10.1107/S0108768195010822","","","0.70926","MoKα~1~","","","0.0355","","","0.0272","","","","","0.8604","0.8604","","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2101504","7.313","0.004","17.156","0.004","7.64","0.004","90","","92.71","0.05","90","","957.5","0.8","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C10 H8 Cl N O2 -","- C10 H8 Cl N O2 -","- C40 H32 Cl4 N4 O8 -","4","1","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101505","19.141","0.004","5.154","0.002","10.323","0.003","90","","116.23","0.02","90","","913.5","0.5","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C10 H8 Cl N O2 -","- C10 H8 Cl N O2 -","- C40 H32 Cl4 N4 O8 -","4","1","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101506","61.08","0.01","12.115","0.007","7.674","0.005","90","","90","","90","","5679","5","","","","","","","","","","","","5","P b c a","-P 2ac 2ab","","","","","- C10 H8 Cl N O2 -","- C10 H8 Cl N O2 -","- C240 H192 Cl24 N24 O48 -","24","3","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101507","20.244","0.005","4.829","0.002","10.728","0.004","90","","116.3","0.01","90","","940.2","0.6","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","","","","","- C10 H8 Cl N O2 -","- C10 H8 Cl N O2 -","- C40 H32 Cl4 N4 O8 -","4","1","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101508","5.645","0.003","9.713","0.004","10.019","0.004","116.02","0.03","92.67","0.05","100.12","0.04","481.2","0.4","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H8 Br N O2 -","- C10 H8 Br N O2 -","- C20 H16 Br2 N2 O4 -","2","1","SE0178","Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.","Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","2","332","343","10.1107/S010876819500838X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101509","8.939","0.002","8.939","0.002","10.893","0.002","90","","90","","120","","753.8","0.3","298","","","","","","","","","","","5","P 64 2 2","P 64 2 (0 0 2)","181","","","","- C4 H8 N O10 Ti -","- C4 H8 N O10 Ti -","- C12 H24 N3 O30 Ti3 -","3","0.25","AS0695","Sheu, H. S.; Wu, J. C.; Wang, Y.; English, R. B.","Charge density studies in NH~4~[Ti(C~2~O~4~)~2~].2H~2~O crystals at two wavelengths","Acta Crystallographica Section B","1996","52","3","458","464","10.1107/S0108768195012900","","","0.7107","MoKα","","","0.031","","","0.028","","","","","1.82","1.82","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101510","8.931","0.002","8.931","0.002","10.893","0.001","90","","90","","120","","752.5","0.2","130","","","","","","","","","","","5","P 64 2 2","P 64 2 (0 0 2)","181","","","","- C4 H8 N O10 Ti -","- C4 H8 N O10 Ti -","- C12 H24 N3 O30 Ti3 -","3","0.25","AS0695","Sheu, H. S.; Wu, J. C.; Wang, Y.; English, R. B.","Charge density studies in NH~4~[Ti(C~2~O~4~)~2~].2H~2~O crystals at two wavelengths","Acta Crystallographica Section B","1996","52","3","458","464","10.1107/S0108768195012900","","","0.7107","MoKα","","","0.025","","","0.024","","","","","2.68","2.68","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101511","8.947","0.002","8.947","0.002","10.898","0.001","90","","90","","120","","755.5","0.2","298","","","","","","","","","","","5","P 64 2 2","P 64 2 (0 0 2)","181","","","","- C4 H8 N O10 Ti -","- C4 H8 N O10 Ti -","- C12 H24 N3 O30 Ti3 -","3","0.25","AS0695","Sheu, H. S.; Wu, J. C.; Wang, Y.; English, R. B.","Charge density studies in NH~4~[Ti(C~2~O~4~)~2~].2H~2~O crystals at two wavelengths","Acta Crystallographica Section B","1996","52","3","458","464","10.1107/S0108768195012900","","","0.5609","AgKα","","","0.035","","","0.03","","","","","1.86","1.86","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101512","10.605","0.001","10.605","0.001","10.605","0.001","90","","90","","90","","1192.7","0.19","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","","","- Ho2 O3 -","- Ho2 O3 -","- Ho32 O48 -","16","0.333333","AS0696","Maslen, E. N.; Streltsov, V. A.; Ishizawa, N.","A synchrotron X-ray study of the electron density in <i>C</i>-type rare earth oxides","Acta Crystallographica Section B","1996","52","3","414","422","10.1107/S0108768195013371","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101513","12.681","0.003","12.681","0.003","16.124","0.005","90","","90","","120","","2245.5","1","","","","","","","","","","","","3","P 3 1 c","P 3 -2c","","","","","- C29 H29 Ta -","- C40 H42 Ta -","- C160 H168 Ta4 -","4","0.666667","BK0026","Schaefer, W. P.; Marsh, R. E.; Rodriguez, G.; Bazan, G. C.","A tribenzylidenemethane‒tantalum compound: some experiences with `inversion twinning'","Acta Crystallographica Section B","1996","52","3","465","470","10.1107/S0108768195013255","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101514","5.503","0.004","5.495","0.004","25.531","0.005","90","","90","","90","","772","0.8","","","","","","","","","","","","4","A 21 a m","A -2 2a","36","","","","- Bi2 Nb2 O9 Pb -","- Bi2 Nb2 O9 Pb -","- Bi8 Nb8 O36 Pb4 -","4","0.5","BR0024","Srikanth, V.; Idink, H.; White, W. B.; Subbarao, E. C.; Rajagopal, H.; Sequeira, A.","Cation disorder in ferroelectric PbBi~2~Nb~2~O~9~","Acta Crystallographica Section B","1996","52","3","432","439","10.1107/S0108768195015072","","neutron","1.216","neutron","","","","","","","","","","","","","","","","","has coordinates","198481","2020-10-21","18:00:00",""
"2101515","5.504","0.003","5.487","0.003","25.511","0.005","90","","90","","90","","770.4","0.6","","","","","","","","","","","","4","A 21 a m","A -2 2a","36","","","","- Bi2 Nb2 O9 Pb -","- Bi2 Nb2 O9 Pb -","- Bi8 Nb8 O36 Pb4 -","4","0.5","BR0024","Srikanth, V.; Idink, H.; White, W. B.; Subbarao, E. C.; Rajagopal, H.; Sequeira, A.","Cation disorder in ferroelectric PbBi~2~Nb~2~O~9~","Acta Crystallographica Section B","1996","52","3","432","439","10.1107/S0108768195015072","","neutron","1.216","neutron","","","","","","","","","","","","","","","","","has coordinates","198481","2020-10-21","18:00:00",""
"2101516","8.871","0.003","6.78","0.003","5.023","0.001","90","","90","","90","","302.11","0.18","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","α-sodium cobalt phosphate","","- Co Na O4 P -","- Co Na O4 P -","- Co4 Na4 O16 P4 -","4","0.5","BR0046","Hammond, R.; Barbier, J.","Structural chemistry of NaCoPO~4~","Acta Crystallographica Section B","1996","52","3","440","449","10.1107/S0108768195016259","","","0.56086","AgKα","","0.0602","0.0308","","0.0653","0.0603","","","","0.797","0.936","0.936","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101517","10.166","0.001","10.166","0.001","23.881","0.005","90","","90","","120","","2137.4","0.5","293","2","293","2","","","","","","","","4","P 65","P 65","170","","/b-sodium cobalt phosphate","","- Co Na O4 P -","- Co Na O4 P -","- Co24 Na24 O96 P24 -","24","4","BR0046","Hammond, R.; Barbier, J.","Structural chemistry of NaCoPO~4~","Acta Crystallographica Section B","1996","52","3","440","449","10.1107/S0108768195016259","","","0.56086","AgKα","","0.0768","0.0456","","0.0868","0.0794","","","","0.939","1.024","1.024","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101518","8.4668","0.0003","8.5533","0.0004","12.4657","0.0006","90","","90.341","0.003","90","","902.74","0.07","293","2","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- C8 H4 N4 O6 -","- C8 H4 N4 O6 -","- C32 H16 N16 O24 -","4","1","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.0314","","","0.0874","","","","","1.051","1.051","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101519","6.9774","0.0006","13.083","0.001","20.401","0.001","90","","90","","90","","1862.3","0.2","293","2","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C8 H4 N4 O6 -","- C8 H4 N4 O6 -","- C64 H32 N32 O48 -","8","2","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.035","","","0.0922","","","","","1.064","1.064","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101520","7.4744","0.0009","11.9265","0.0009","10.491","0.0005","90","","97.513","0.007","90","","927.18","0.14","293","2","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H7 N3 O5 -","- C8 H7 N3 O5 -","- C32 H28 N12 O20 -","4","1","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.0506","","","0.1431","","","","","1.073","1.073","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101521","7.2066","0.0005","8.4502","0.0005","14.4709","0.0007","90","","99.707","0.005","90","","868.62","0.09","293","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H4 Cl2 N2 O2 -","- C8 H4 Cl2 N2 O2 -","- C32 H16 Cl8 N8 O8 -","4","1","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.028","","","0.0771","","","","","1.079","1.079","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101522","6.1501","0.0004","8.3787","0.0004","13.7356","0.001","107.407","0.005","99.304","0.006","95.032","0.004","659.5","0.08","293","2","","","","","","","","","","5","P -1","-P 1","2","","","","- C11 H11 Cl2 N3 O3 -","- C11 H11 Cl2 N3 O3 -","- C22 H22 Cl4 N6 O6 -","2","1","CR0473","Kubicki, M.; Kindopp, T. W.; Capparelli, M. V.; Codding, P. W.","Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor","Acta Crystallographica Section B","1996","52","3","487","499","10.1107/S0108768195011773","","","1.54178","CuKα","","","0.0425","","","0.1276","","","","","1.078","1.078","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101523","8.856","0.001","8.856","0.001","7.017","0.002","90","","90","","120","","476.6","0.2","113","1","","","","","","","","","","6","P -3 m 1","-P 3 2""","","","","","- C8 H24 Co Li N8 O12 -","- C8 H24 Co Li N8 O12 -","- C8 H24 Co Li N8 O12 -","1","0.0833333","CR0508","Bianchi, R.; Gatti, C.; Adovasio, V.; Nardelli, M.","Theoretical and experimental (113 K) electron-density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III)","Acta Crystallographica Section B","1996","52","3","471","478","10.1107/S0108768195016879","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101524","8.856","0.001","8.856","0.001","7.017","0.002","90","","90","","120","","476.6","0.2","113","1","","","","","","","","","","6","P -3 m 1","-P 3 2""","","","","","- C8 H24 Co Li N8 O12 -","- C8 H24 Co Li N8 O12 -","- C8 H24 Co Li N8 O12 -","1","0.0833333","CR0508","Bianchi, R.; Gatti, C.; Adovasio, V.; Nardelli, M.","Theoretical and experimental (113 K) electron-density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III)","Acta Crystallographica Section B","1996","52","3","471","478","10.1107/S0108768195016879","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101526","7.204","0.006","13.67","0.011","6.041","0.006","90","","90","","90","","594.9","0.9","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C4 H8 O3 S -","- C4 H8 O3 S -","- C16 H32 O12 S4 -","4","1","HU0421","Hellier, D.G.; Luger, P.; Buschmann, J.","Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K","Acta Crystallographica Section B","1996","52","3","505","508","10.1107/S0108768195012912","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101527","18.238","0.006","10.265","0.003","6.616","0.002","90","","90","","90","","1238.6","0.7","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C4 H8 O3 S -","- C4 H8 O3 S -","- C32 H64 O24 S8 -","8","2","HU0421","Hellier, D.G.; Luger, P.; Buschmann, J.","Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K","Acta Crystallographica Section B","1996","52","3","505","508","10.1107/S0108768195012912","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101528","6.06","0.003","11.185","0.008","9.186","0.004","90","","101.32","0.04","90","","610.5","0.6","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H8 O3 S -","- C4 H8 O3 S -","- C16 H32 O12 S4 -","4","1","HU0421","Hellier, D.G.; Luger, P.; Buschmann, J.","Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K","Acta Crystallographica Section B","1996","52","3","505","508","10.1107/S0108768195012912","","","0.71068","MoKα","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101529","7.81","0.002","15.007","0.003","18.326","0.003","90","","90","","90","","2147.9","0.8","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","","","","","- C21 H25 Cl N2 O4 -","- C21 H25 Cl N2 O4 -","- C84 H100 Cl4 N8 O16 -","4","1","HU0429","Declercq, J.-P.; Dubourg, A.; Payrastre, C.; Mazières, M.-R.; Madaule, Y.; Wolf, J.-G.","Structure of 1,5-bis(dimethylamino)-1,5-diphenylpentadienylium perchlorate and modelling of pentadienylium salts (cyanine dyes)","Acta Crystallographica Section B","1996","52","3","500","504","10.1107/S0108768195012559","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101530","6.234","0.002","15.628","0.003","30.749","0.01","90","","90","","90","","2995.7","1.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C27 H50 O6 -","- C27 H50 O6 -","- C108 H200 O24 -","4","1","NA0072","Suwińska, K.; Kutner, A.","Crystal and molecular structure of 1,25-dihydroxycholecalciferol","Acta Crystallographica Section B","1996","52","3","550","554","10.1107/S0108768195017071","","","1.54178","CuKα","","0.2232","0.0803","","0.2751","0.1854","","","","0.974","1.212","1.212","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101531","21.916","0.004","15.207","0.002","14.052","0.002","90","","101.56","0.01","90","","4588.2","1.2","295","","295","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","1-(2-Methoxyphenyl)-4-[-(2-phtalimido)butylpiperazine hydrobromide emihydrate (NAN-190.HBr)","","- C23 H29 Br N3 O3.5 -","- C23 H29 Br N3 O3.5 -","- C184 H232 Br8 N24 O28 -","8","1","NA0073","Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.","Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes","Acta Crystallographica Section B","1996","52","3","509","518","10.1107/S0108768195014765","","","0.71069","MoKα","","","0.035","","","0.036","","","","","1.37","1.37","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101532","9.781","0.002","35.04","0.005","11","0.002","90","","97.72","0.01","90","","3735.8","1.2","295","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-Phenyl-imidocarbonimidic diamide (1-Phenylbiguanide)","","- C8 H11 N5 -","- C8 H11 N5 -","- C128 H176 N80 -","16","4","NA0073","Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.","Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes","Acta Crystallographica Section B","1996","52","3","509","518","10.1107/S0108768195014765","","","0.71069","MoKα","","","0.07","","","0.073","","","","","1.63","1.63","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101533","8.48","0.003","9.84","0.003","10.158","0.004","90.04","0.03","111.77","0.03","105.07","0.03","755.6","0.5","295","","295","","","","","","","","","5","P -1","-P 1","2","","8-Methyl-8-azabiciclo[3.2.1]oct-3-yl-3,5-dichlorobenzoate (MDL 72222)","","- C15 H17 Cl2 N O2 -","- C15 H17 Cl2 N O2 -","- C30 H34 Cl4 N2 O4 -","2","1","NA0073","Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.","Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes","Acta Crystallographica Section B","1996","52","3","509","518","10.1107/S0108768195014765","","","0.71069","MoKα","","","0.07","","","0.082","","","","","1.73","1.73","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101534","9.014","0.002","14.917","0.002","12.412","0.002","90","","108.84","0.01","90","","1579.5","0.5","295","","295","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","1,2,3,4,10,14b-Hexahydro-2-methyldibenzo[c,f]pyrizino [1,2-a]azepine hydrochloride (Mianserin.HCl)","","- C18 H21 Cl N2 -","- C18 H21 Cl N2 -","- C72 H84 Cl4 N8 -","4","1","NA0073","Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.","Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes","Acta Crystallographica Section B","1996","52","3","509","518","10.1107/S0108768195014765","","","0.71069","MoKα","","","0.063","","","0.051","","","","","1.61","1.61","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101535","8.3922","0.0003","8.3922","0.0003","8.3922","0.0003","90","","90","","90","","591.05","0.04","","","","","","","","","","","","2","F d -3 m {origin @ centre (-3m)}","-F 4vw 2vw 3","","","","","- Fe3 O4 -","- Fe3 O4 -","- Fe24 O32 -","8","","OH0051","Okudera, H.; Kihara, K.; Matsumoto, T.","Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K","Acta Crystallographica Section B","1996","52","3","450","457","10.1107/S0108768196000845","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101536","7.333","0.006","7.93","0.02","10.81","0.02","90","","98","0.1","90","","622.5","","130","5","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H19 N4 O7 P -","- C6 H19 N4 O7 P -","- C12 H38 N8 O14 P2 -","2","1","PA0310","Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W.","Electron density study of a new non-linear optical material: <small>L</small>-arginine phosphate monohydrate (LAP). Comparison between <i>X</i>‒<i>X</i> and <i>X</i>‒(<i>X</i> + <i>N</i>) refinements","Acta Crystallographica Section B","1996","52","3","519","534","10.1107/S0108768195015205","","neutron","0.8302","neutron","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101537","7.319","0.001","7.912","0.002","10.779","0.003","90","","98.05","0.02","90","","618","","130","3","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H19 N4 O7 P -","- C6 H19 N4 O7 P -","- C12 H38 N8 O14 P2 -","2","1","PA0310","Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W.","Electron density study of a new non-linear optical material: <small>L</small>-arginine phosphate monohydrate (LAP). Comparison between <i>X</i>‒<i>X</i> and <i>X</i>‒(<i>X</i> + <i>N</i>) refinements","Acta Crystallographica Section B","1996","52","3","519","534","10.1107/S0108768195015205","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101538","7.319","0.001","7.912","0.002","10.779","0.003","90","","98.05","0.02","90","","618","","130","3","","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H19 N4 O7 P -","- C6 H19 N4 O7 P -","- C12 H38 N8 O14 P2 -","2","1","PA0310","Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W.","Electron density study of a new non-linear optical material: <small>L</small>-arginine phosphate monohydrate (LAP). Comparison between <i>X</i>‒<i>X</i> and <i>X</i>‒(<i>X</i> + <i>N</i>) refinements","Acta Crystallographica Section B","1996","52","3","519","534","10.1107/S0108768195015205","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101539","7.7294","0.0001","4.24697","0.00007","10.7374","0.0001","90","","90","","90","","352.472","0.008","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- H I O Sr -","- H I O Sr -","- H4 I4 O4 Sr4 -","4","0.5","SE0177","Peter, S.; Cockcroft, J. K.; Roisnel, T.; Lutz, H. D.","Distance limits of OH···<i>Y</i> hydrogen bonds (<i>Y</i> = Cl, Br, I) in solid hydroxides, structure refinement of laurionite-type Ba(OD)I, Sr(OD)I and Sr(OH)I by neutron and synchrotron X-ray powder diffraction","Acta Crystallographica Section B","1996","52","3","423","427","10.1107/S0108768195013449","","","0.85","synchrotron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101540","10.674","0.001","10.79","0.001","10.543","0.001","90","","99.97","0.01","90","","1195.9","0.2","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H8 K2 O7 S2 -","- C7 H8 K2 O7 S2 -","- C28 H32 K8 O28 S8 -","4","1","SE0184","Nagel, N.; Eller, P.; Bock, H.","Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel substituents?","Acta Crystallographica Section B","1996","52","3","562","568","10.1107/S0108768195014170","","","0.71073","MoKα","","0.0511","0.0389","","0.1095","0.097","","","","1.063","1.083","1.083","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101541","10.891","0.002","6.657","0.002","21.212","0.003","90","","101.64","0.02","90","","1506.3","0.6","200","2","200","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C10 H17 K N O6.5 S2 -","- C10 H17 K N O6.5 S2 -","- C40 H68 K4 N4 O26 S8 -","4","1","SE0184","Nagel, N.; Eller, P.; Bock, H.","Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel substituents?","Acta Crystallographica Section B","1996","52","3","562","568","10.1107/S0108768195014170","","","0.71073","MoKα","","0.0449","0.0329","","0.1057","0.0931","","","","1.047","1.109","1.109","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101542","10.717","","7.762","","7.418","","71.078","","82.838","","78.941","","571.585","","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C11 H14 N6 -","- C11 H14 N6 -","- C22 H28 N12 -","2","1","SH0073","Karfunkel, H. R.; Wu, Z. J.; Burkhard, A.; Rihs, G.; Sinnreich, D.; Buerger, H. M.; Stanek, J.","Crystal packing calculations and Rietveld refinement in elucidating the crystal structures of two modifications of 4-amidinoindanone guanylhydrazone","Acta Crystallographica Section B","1996","52","3","555","561","10.1107/S0108768195017174","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101543","8.09","0.001","7.929","0.001","17.518","0.002","90","","90","0.01","90","","1123.7","0.2","296","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C11 H14 N6 -","- C11 H14 N6 -","- C44 H56 N24 -","4","1","SH0073","Karfunkel, H. R.; Wu, Z. J.; Burkhard, A.; Rihs, G.; Sinnreich, D.; Buerger, H. M.; Stanek, J.","Crystal packing calculations and Rietveld refinement in elucidating the crystal structures of two modifications of 4-amidinoindanone guanylhydrazone","Acta Crystallographica Section B","1996","52","3","555","561","10.1107/S0108768195017174","","","1.5418","CuKα","","","0.056","","","0.063","","","","","1.18","1.18","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101544","18.086","0.001","6.983","0.001","14.363","0.001","90","","90","","90","","1814","0.3","100","2","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C18 H20 Cl2 N2 O4 -","- C18 H20 Cl2 N2 O4 -","- C72 H80 Cl8 N8 O16 -","4","0.5","AN0523","Wozniak, K.; Wilson, C. C.; Knight, K. S.; Jones, W.; Grech, E.","Neutron diffraction of a complex of 1,8-bis(dimethylamino)naphthalene with 1,2-dichloromaleic acid","Acta Crystallographica Section B","1996","52","4","691","696","10.1107/S0108768196003023","","neutron","","neutron","","0.0718","0.0703","","0.1509","0.1428","","","","","1.067","1.067","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101545","12.1793","0.0007","5.6591","0.0005","7.1323","0.0004","90","0.007","90","0.005","90","0.007","491.59","0.06","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","diyttrium_barium_copper(II)_pentoxide","","- Ba Cu O5 Y2 -","- Ba Cu O5 Y2 -","- Ba4 Cu4 O20 Y8 -","4","0.5","AS0699","Hsu, Rebekah M.; Maslen, Edward N.; Ishizawa, Nobuo","A synchrotron X-ray study of the electron density in Y~2~BaCuO~5~","Acta Crystallographica Section B","1996","52","4","569","575","10.1107/S0108768196000250","","","0.9","xray_wiggler","","0.02","0.02","","0.02","0.02","","","","3.087","3.092","3.092","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101546","13.226","0.001","7.871","0.002","14.028","0.001","90","","104.71","0.01","90","","1412.5","0.4","298","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H51 N O5 -","- C28 H51 N O5 -","- C56 H102 N2 O10 -","2","1","AS0702","Briozzo, P.; Kondo, T.; Sada, K.; Miyata, M.; Miki, K.","Structures of three inclusion compounds of cholanamide with either (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved mixture of butan-2-ol","Acta Crystallographica Section B","1996","52","4","728","733","10.1107/S0108768196004569","","","0.71073","MoKα","","","0.05","","","0.06","","","","","2.3","2.3","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101547","13.286","0.001","7.853","0.001","14.075","0.001","90","","105.12","0.01","90","","1417.7","0.2","298","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H51 N O5 -","- C28 H51 N O5 -","- C56 H102 N2 O10 -","2","1","AS0702","Briozzo, P.; Kondo, T.; Sada, K.; Miyata, M.; Miki, K.","Structures of three inclusion compounds of cholanamide with either (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved mixture of butan-2-ol","Acta Crystallographica Section B","1996","52","4","728","733","10.1107/S0108768196004569","","","0.71073","MoKα","","","0.068","","","0.082","","","","","2.63","2.63","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101548","13.251","0.001","7.869","0.001","14.045","0.001","90","","104.82","0.01","90","","1415.8","0.2","298","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H51 N O5 -","- C28 H53 N O5 -","- C56 H106 N2 O10 -","2","1","AS0702","Briozzo, P.; Kondo, T.; Sada, K.; Miyata, M.; Miki, K.","Structures of three inclusion compounds of cholanamide with either (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved mixture of butan-2-ol","Acta Crystallographica Section B","1996","52","4","728","733","10.1107/S0108768196004569","","","0.71073","MoKα","","","0.051","","","0.058","","","","","2.06","2.06","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101549","4.1198","0.0007","4.1198","0.0007","6.8831","0.0015","90","0.01","90","0.01","90","0.01","116.83","0.04","293","","293","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","Lanthanum_oxychloride","","- Cl La O -","- Cl La O -","- Cl2 La2 O2 -","2","0.125","AS0704","E. N. Maslen; V. A. Streltsov; N. R. Streltsova; N. Ishizawa","Synchrotron X-ray electron density in the layered LaOCl structure","Acta Crystallographica Section B","1996","52","4","576","579","10.1107/S0108768196003084","","","0.7","synchrotron","","0.011","0.011","","0.011","0.011","","","","1.985","1.985","1.985","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101550","11.376","0.002","6.4421","0.0008","14.419","0.003","90","","90.01","0.02","90","","1056.7","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3{5}-(2',5'-dimethoxyphenyl)pyrazole (III)","","- C11 H12 N2 O2 -","- C11 H12 N2 O2 -","- C44 H48 N8 O8 -","4","1","BM0005","Halcrow, M. A.; Powell, H. R.; Duer, M. J.","Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles","Acta Crystallographica Section B","1996","52","4","746","752","10.1107/S0108768196005204","","","1.54178","CuKα","","0.0407","0.0372","","0.1588","0.1471","","","","0.901","0.872","0.872","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101551","30.524","0.003","8.9917","0.0012","8.1542","0.0009","90","","101.057","0.008","90","","2196.5","0.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","3{5}-(3',4'-dimethoxyphenyl)pyrazole hemihydrate (IV.1/2H2O)","","- C11 H13 N2 O2.5 -","- C11 H13 N2 O2.5 -","- C88 H104 N16 O20 -","8","1","BM0005","Halcrow, M. A.; Powell, H. R.; Duer, M. J.","Tautomerism in 3{5}-(dimethoxyphenyl)pyrazoles","Acta Crystallographica Section B","1996","52","4","746","752","10.1107/S0108768196005204","","","1.54178","CuKα","","0.0423","0.0377","","0.1121","0.1058","","","","0.887","0.893","0.893","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101552","12.392","0.002","16.569","0.003","19.257","0.004","110.22","0.03","90.02","0.03","97.1","0.03","3677.8","1.4","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H4 F8 N3 O2 P3 -","- C4 H4 F8 N3 O2 P3 -","- C48 H48 F96 N36 O24 P36 -","12","6","CR0501","Wang, Z.; Willett, R. D.; Elias, A. J.; Kirchmeier, R. L.; Shreeve, J. M.","Structure of the polytypic β-form of P~3~N~3~(OCH~2~CF~2~CF~2~CH~2~O)F~4~","Acta Crystallographica Section B","1996","52","4","643","650","10.1107/S0108768195016089","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101553","6.0144","0.0005","22.4675","0.0016","12.0544","0.0005","90","","91.224","0.005","90","","1628.52","0.19","296","1","296","1","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitrophenothiazine","","- C16 H12 Cl F3 N2 O2 S -","- C16 H12 Cl F3 N2 O2 S -","- C64 H48 Cl4 F12 N8 O8 S4 -","4","1","CR0504","Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S.","Planarity of nitro-substituted phenothiazines","Acta Crystallographica Section B","1996","52","4","713","719","10.1107/S0108768196000201","","","0.71073","MoKα","","0.0948","0.038","","0.1067","0.088","","","","1.018","1.1","1.1","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101554","9.3191","0.0005","18.4382","0.0011","9.206","0.0009","90","","104.004","0.006","90","","1534.8","0.2","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","10-(4-chlorobutyl)-3-nitrophenothiazine","","- C16 H15 Cl N2 O2 S -","- C16 H15 Cl N2 O2 S -","- C64 H60 Cl4 N8 O8 S4 -","4","1","CR0504","Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S.","Planarity of nitro-substituted phenothiazines","Acta Crystallographica Section B","1996","52","4","713","719","10.1107/S0108768196000201","","","0.71073","MoKα","","0.1554","0.042","","0.1351","0.101","","","","1.025","1.16","1.16","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101555","6.9087","0.0007","11.9009","0.0004","14.3626","0.0012","85.715","0.004","78.994","0.009","82.86","0.006","1148.6","0.16","295","2","295","2","","","","","","","","6","P -1","-P 1","2","","1,3,4-trifluoro-2-nitrophenothiazine","","- C12 H5 F3 N2 O2 S -","- C12 H5 F3 N2 O2 S -","- C48 H20 F12 N8 O8 S4 -","4","2","CR0504","Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S.","Planarity of nitro-substituted phenothiazines","Acta Crystallographica Section B","1996","52","4","713","719","10.1107/S0108768196000201","","","0.71073","MoKα","","0.1619","0.051","","0.1914","0.116","","","","1.025","1.14","1.14","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101556","8.882","0.001","8.882","0.001","8.882","0.001","90","","90","","90","","700.7","0.14","","","","","","","","","","","","5","P -4 3 n","P -4n 2 3","","","","","- Al3 Cl Na4 O12 Si3 -","- Al3 Cl Na4 O12 Si3 -","- Al6 Cl2 Na8 O24 Si6 -","2","0.0833333","CR0505","McMullan, R. K.; Ghose, S.; Haga, N.; Schomaker, V.","Sodalite, Na~4~Si~3~Al~3~O~12~Cl: structure and ionic mobility at high temperatures by neutron diffraction","Acta Crystallographica Section B","1996","52","4","616","627","10.1107/S0108768196004132","","neutron","1.0556","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101557","9.191","","14.632","","7.738","","90","","101.32","","90","","1020.38","","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C9 H10 Cl2 N2 O -","- C9 H10 Cl2 N2 O -","- C36 H40 Cl8 N8 O4 -","4","1","DU0403","Pfefer, G.; Boistelle, R.","Experimental and theoretical morphologies of diuron, <i>N</i>'-(3,4-dichlorophenyl)-<i>N</i>,<i>N</i>-dimethylurea","Acta Crystallographica, Section B: Structural Science","1996","52","4","662","667","10.1107/S010876819600047X","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","209631","2020-10-21","18:00:00",""
"2101558","6.386","0.001","11.264","0.001","10.105","0.001","90","","103.78","0.01","90","","705.95","0.15","100","0.3","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C8 H10 O2 -","- C8 H11 O2 -","- C32 H44 O8 -","4","1","HA0142","Yufit, D. S.; Mallinson, P. R.; Muir, K. W.; Kozhushkov, S. I.; De Meijere, A.","Experimental charge density study of 7-dispiro[2.0.2.1]heptane carboxylic acid","Acta Crystallographica Section B","1996","52","4","668","676","10.1107/S010876819600105X","","","0.71073","MoKα","","","0.0377","","","0.0472","","","","","2.52","2.52","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101559","11.132","0.001","9.896","0.004","18.482","0.007","90.2","0.04","96.87","0.08","90.21","0.05","2021.4","1.2","295","","","","","","","","","","","3","F -1","-F 1","2","","","","- O6 Sb2 W -","- O6 Sb2 W -","- O96 Sb32 W16 -","16","","JS0034","Ling, C. D.; Withers, R. L.; Rae, A. D.; Schmid, S.; Thompson, J. G.","Antiferroelectric modulations in Sb~2~WO~6~ and Sb~2~MoO~6~","Acta Crystallographica Section B","1996","52","4","610","615","10.1107/S0108768196003813","","","0.7107","MoKα","","","0.04","","","0.053","","","","","1.19","1.19","","","","","has coordinates","208305","2020-10-21","18:00:00",""
"2101560","6.743","0.001","7.03","0.001","7.067","0.001","104.76","0.01","100.73","0.01","105.79","0.01","299.74","0.08","293","1","293","2","","","","","","","","2","P -1","-P 1","2","","","","- Bi2 Rh -","- Bi2 Rh -","- Bi8 Rh4 -","4","2","JZ0001","Ruck, M.","Kristallstruktur und zwillingsbildung der intermetallischen phase β-Bi~2~Rh","Acta Crystallographica Section B","1996","52","4","605","609","10.1107/S0108768196003400","","","0.71073","MoKα","","0.0494","0.0271","","0.0529","0.0484","","","","0.996","1.044","1.044","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101561","17.294","0.005","13.875","0.004","7.442","0.004","90","","103.88","0.06","90","","1733.6","1.3","295","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H8 F N O2 -","- C10 H8 F N O2 -","- C80 H64 F8 N8 O16 -","8","1","SE0185","Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.","Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","4","651","661","10.1107/S0108768195016302","","","0.71073","MoKα","","","0.043","","","0.044","","","","","1.13","1.13","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101562","19.284","0.005","5.083","0.004","9.939","0.004","90","","117.28","0.06","90","","865.9","0.9","297","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 F N O2 -","- C10 H8 F N O2 -","- C40 H32 F4 N4 O8 -","4","1","SE0185","Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.","Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","4","651","661","10.1107/S0108768195016302","","","0.71073","MoKα","","","0.062","","","0.057","","","","","0.91","0.91","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101563","9.36","0.001","5.167","0.004","17.751","0.004","90","","93.75","0.01","90","","856.7","0.7","100","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C10 H8 F N O2 -","- C10 H8 F N O2 -","- C40 H32 F4 N4 O8 -","4","1","SE0185","Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.","Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","4","651","661","10.1107/S0108768195016302","","","0.71073","MoKα","","","0.048","","","0.048","","","","","0.8","0.8","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101564","9.935","0.005","5.0059","0.0004","17.61","0.001","90","","102.13","0.01","90","","856.3","0.4","100","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","","","","","- C10 H8 F N O2 -","- C10 H8 F N O2 -","- C40 H32 F4 N4 O8 -","4","1","SE0185","Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.","Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)","Acta Crystallographica Section B","1996","52","4","651","661","10.1107/S0108768195016302","","","1.5418","CuKα","","","0.035","","","0.04","","","","","0.39","0.39","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101565","9.622","0.001","7.853","0.001","19.103","0.003","90","","93.11","0.01","90","","1441.3","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H12 Br2 O6 -","- C12 H12 Br2 O6 -","- C48 H48 Br8 O24 -","4","1","SE0188","Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z.","Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate","Acta Crystallographica Section B","1996","52","4","697","706","10.1107/S0108768196003187","","","0.71073","MoKα","","0.0718","0.049","","0.1543","0.1391","","","","1.081","1.144","1.144","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101566","8.267","0.001","25.037","0.004","7.526","0.001","90","","113.44","0.01","90","","1429.2","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H12 Br2 O6 -","- C12 H12 Br2 O6 -","- C48 H48 Br8 O24 -","4","1","SE0188","Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z.","Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate","Acta Crystallographica Section B","1996","52","4","697","706","10.1107/S0108768196003187","","","0.71073","MoKα","","0.0686","0.0393","","0.1353","0.1176","","","","1.045","1.106","1.106","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101567","8.002","0.002","8.232","0.002","8.966","0.002","116.82","0.03","96.1","0.03","102.29","0.03","500.9","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H24 Br2 O8 -","- C16 H24 Br2 O8 -","- C16 H24 Br2 O8 -","1","0.5","SE0188","Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z.","Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate","Acta Crystallographica Section B","1996","52","4","697","706","10.1107/S0108768196003187","","","0.71073","MoKα","","0.0485","0.0429","","0.1311","0.1257","","","","1.097","1.126","1.126","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101568","4.3267","0.0002","4.3267","0.0002","16.5369","0.0008","90","","90","","120","","268.1","0.02","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Ce2 Ga15 Pt6 -","- Ce1.278 Ga9.8 Pt4 -","- Ce1.278 Ga9.8 Pt4 -","","","VS0127","Kwei, G. H.; Lawson, A. C.; Larson, A. C.; Morosin, B.; Larson, E. M.; Canfield, P. C.","Structure of Ce~2~Pt~6~Ga~15~: interplanar disorder from the Ce~2~Ga~3~ layers","Acta Crystallographica Section B","1996","52","4","580","585","10.1107/S0108768196000481","","neutron","","pulsedneutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101569","4.335","0.01","4.335","0.01","16.564","0.007","90","","90","","120","","269.6","0.9","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Ce2 Ga15 Pt6 -","- Ce1.38 Ga9.83 Pt4 -","- Ce1.38 Ga9.83 Pt4 -","","","VS0127","Kwei, G. H.; Lawson, A. C.; Larson, A. C.; Morosin, B.; Larson, E. M.; Canfield, P. C.","Structure of Ce~2~Pt~6~Ga~15~: interplanar disorder from the Ce~2~Ga~3~ layers","Acta Crystallographica Section B","1996","52","4","580","585","10.1107/S0108768196000481","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101570","4.3259","0.0005","4.3259","0.0005","16.522","0.003","90","","90","","120","","267.76","0.07","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","","","- Ce2 Ga15 Pt6 -","- Ce1.264 Ga9.866 Pt4 -","- Ce1.264 Ga9.866 Pt4 -","","","VS0127","Kwei, G. H.; Lawson, A. C.; Larson, A. C.; Morosin, B.; Larson, E. M.; Canfield, P. C.","Structure of Ce~2~Pt~6~Ga~15~: interplanar disorder from the Ce~2~Ga~3~ layers","Acta Crystallographica Section B","1996","52","4","580","585","10.1107/S0108768196000481","","neutron","","pulsedneutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101571","10.03","0.001","9.84","0.002","21.625","0.002","90","0.01","90.87","0.01","90","0.013","2134","0.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","8,11-dihydroxy-pentacyclo[5.4.0.0^2,^6.0^3,^10.0^5,^9]undecane-8,11-lactam","","- C12 H15 N O4 -","- C12 H15 N O4 -","- C96 H120 N8 O32 -","8","1","AN0518","Kruger, H. G.; Martins, F. J. C.; Viljoen, A. M.; Boeyens, J. C. A.; Cook, L. M.; Levendis, D. C.","Structure and conformation of the hydrate of 8,11-dihydroxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-carbolactam","Acta Crystallographica Section B","1996","52","5","838","841","10.1107/S0108768196000493","","","0.71069","MoKα","","0.0788","0.0539","","0.163","0.1486","","","","0.992","1.148","1.148","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101572","10.089","0.002","18.349","0.003","7.56","0.001","90","","90","","90","","1399.5","0.4","","","","","","","","","","","","5","P b a 2","P 2 -2ab","","","","","- C H8 F6 N4 Zr -","- C8 H64 F48 N32 Zr8 -","- C8 H64 F48 N32 Zr8 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101573","6.127","","12.016","","4.378","","90","","90","","90","","322.317","","","","","","","","","","","","","4","P b a 2","P 2 -2ab","","","","","- Ba0.6 Bi K0.4 O2.3 -","- Ba4 Bi4 O12 -","- Ba4 Bi4 O12 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101574","15.984","0.002","11.412","0.002","4.151","0.001","90","","90","","90","","757.2","0.2","","","","","","","","","","","","5","P b a 2","P 2 -2ab","","","","","- Cl10 Mo N O P2 -","- Cl32 Mo4 N4 O2 P8 -","- Cl32 Mo4 N4 O2 P8 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101575","9.897","0.006","9.897","0.006","5.784","0.004","90","","90","","90","","566.5","0.6","","","","","","","","","","","","7","P 4 m m","P 4 -2","99","","","","- C4 Br0.3 D6 K2 N4 O3 Pt -","- C8 Br D28 K4 N8 O7 Pt2 -","- C8 Br D28 K4 N8 O7 Pt2 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"2101576","3.865","0.001","3.865","0.001","7.6425","0.0008","90","","90","","90","","114.17","0.04","","","","","","","","","","","","5","P 4 m m","P 4 -2","99","","","","- Ba Cu Fe O5 Y -","- Ba Cu2 O5 Y -","- Ba Cu2 O5 Y -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101577","8.527","0.001","8.527","0.001","5.2104","0.0009","90","","90","","90","","378.85","0.09","","","","","","","","","","","","4","P 4 b m","P 4 -2ab","","","","","- Ba2 O8 Si2 Ti -","- Ba4 O16 Si4 Ti2 -","- Ba4 O16 Si4 Ti2 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101578","11.146","0.004","11.146","0.004","3.773","0.001","90","","90","","90","","468.7","0.3","","","","","","","","","","","","2","P 42 n m","P 4n -2n","","","","","- N2 S4 -","- N8 S16 -","- N8 S16 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101579","7.618","0.005","7.618","0.005","8.5","0.005","90","","90","","90","","493.3","0.5","","","","","","","","","","","","3","P 42 m c","P 4c -2","","","","","- As2 Ba Ge2 -","- As8 Ba4 Ge8 -","- As8 Ba4 Ge8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101580","3.943","0.005","3.943","0.005","7.962","0.005","90","","90","","90","","123.8","0.2","","","","","","","","","","","","2","P 4 m m","P 4 -2","","","","","- Pu S2 -","- Pu2 S4 -","- Pu2 S4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101581","5.588","0.004","5.588","0.004","5.619","0.008","90","","90","","90","","175.5","0.3","","","","","","","","","","","","3","P 4 m m","P 4 -2","","","","","- Cl3 Cs Eu -","- Cl3 Cs Eu -","- Cl3 Cs Eu -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101582","7.822","0.002","7.822","0.002","3.883","0.002","90","","90","","90","","237.58","0.15","","","","","","","","","","","","3","P 4 m m","P 4 -2","","","","","- Nd0.33 O3 Ta -","- Nd3 O12 Ta4 -","- Nd3 O12 Ta4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101583","4.0382","0.0001","4.0382","0.0001","4.1057","0.0003","90","","90","","90","","66.952","0.005","","","","","","","","","","","","6","P 4 m m","P 4 -2","","","","","- Mn0.04 Ni0.04 O3 Pb Ti0.04 Zr0.44 -","- O3 Pb Zr -","- O3 Pb Zr -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101584","8.8581","0.0013","8.8581","0.0013","5.4711","0.0011","90","","90","","90","","429.29","0.12","","","","","","","","","","","","6","P 4 b m","P 4 -2ab","","","","","- Ba Cl Cu K O7 V2 -","- Cl2 Cu2 K4 O14 V4 -","- Cl2 Cu2 K4 O14 V4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101585","12.589","","12.589","","4.009","","90","","90","","90","","635.358","","","","","","","","","","","","","4","P 4 b m","P 4 -2ab","","","","","- Ba6 Co Nb9 O30 -","- Ba6 Co2 Nb8 O30 -","- Ba6 Co2 Nb8 O30 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101586","8.7404","0.0008","8.7404","0.0008","8.136","","90","","90","","90","","621.55","0.08","","","","","","","","","","","","4","P 4 b m","P 4 -2ab","","","","","- K2 Nb2 O14 Si4 -","- K4 Nb4 O28 Si8 -","- K4 Nb4 O28 Si8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101587","4.283","","4.283","","7.36","","90","","90","","90","","135.012","","","","","","","","","","","","","3","P 4 b m","P 4 -2ab","","","","","- Cr N Nb -","- Cr4 N4 Nb4 -","- Cr4 N4 Nb4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101588","10.912","","10.912","","3.325","","90","","90","","90","","395.914","","","","","","","","","","","","","3","P 42 n m","P 4n -2n","","","","","- K2 O7 Zn6 -","- K4 O14 Zn12 -","- K4 O14 Zn12 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101589","11.22","0.06","11.22","0.06","7.86","0.04","90","","90","","90","","989","9","","","","","","","","","","","","3","P 4 c c","P 4 -2c","","","","","- O6 Se2 V -","- O48 Se16 V8 -","- O48 Se16 V8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101590","10.839","0.006","10.839","0.006","5.308","0.004","90","","90","","90","","623.6","0.7","","","","","","","","","","","","4","P 42 b c","P 4c -2ab","","","","","- H3 Na O3 Zn -","- H24 Na8 O24 Zn8 -","- H24 Na8 O24 Zn8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101591","5.526","0.001","5.526","0.001","8.039","0.001","90","","90","","90","","245.48","0.07","","","","","","","","","","","","4","I 4 m m","I 4 -2","","","","","- Mn O6 Sb Sr2 -","- Mn2 O12 Sb2 Sr4 -","- Mn2 O12 Sb2 Sr4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101592","4.327","0.003","4.327","0.003","10.891","0.005","90","","90","","90","","203.9","0.2","","","","","","","","","","","","4","I 4 m m","I 4 -2","","","","","- Cu K Na2 O2 -","- Cu2 K2 Na4 O4 -","- Cu2 K2 Na4 O4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101593","16.563","0.007","16.563","0.007","18.563","0.006","90","","90","","90","","5092","3","","","","","","","","","","","","5","I 4 m m","I 4 -2","","","","","- Cl6 H3 In K3 O1.5 -","- Cl90 In14 K44 O18 -","- Cl90 In14 K44 O18 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101594","8.957","0.001","8.957","0.001","5.281","0.001","90","","90","","90","","423.68","0.1","","","","","","","","","","","","4","I 4 m m","I 4 -2","","","","","- K1.14 Mg0.57 O4 Si1.43 -","- K6 Mg8 O16 -","- K6 Mg8 O16 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101595","9.353","0.005","9.353","0.005","7.241","0.006","90","","90","","90","","633.4","0.7","","","","","","","","","","","","5","I 4 c m","I 4 -2c","108","","","","- Al F5 H4 Hg2 O4 -","- Al4 F20 Hg8 O8 -","- Al4 F20 Hg8 O8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","208225","2020-10-21","18:00:00",""
"2101596","15.525","0.003","15.525","0.003","7.794","0.003","90","","90","","90","","1878.6","0.9","","","","","","","","","","","","4","I 4 c m","I 4 -2c","108","","","","- F18 Nb3 O Rb5 -","- F72 Nb12 O4 Rb20 -","- F72 Nb12 O4 Rb20 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","208225","2020-10-21","18:00:00",""
"2101597","5.356","","5.356","","11.803","","90","","90","","90","","338.59","","","","","","","","","","","","","3","I 41 m d","I 41b -2","","","","","- Ag S2 Yb -","- Ag4 S8 Yb4 -","- Ag4 S8 Yb4 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101598","12.1617","0.0013","12.1617","0.0013","8.3247","0.0014","90","","90","","90","","1231.3","0.3","","","","","","","","","","","","4","I 41 c d","I 4bw -2c","110","","","","- Ni2 O8 Sr V2 -","- Ni16 O64 Sr8 V16 -","- Ni16 O64 Sr8 V16 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","205964","2020-10-21","18:00:00",""
"2101599","6.4373","0.0001","7.5023","0.0001","3.9598","0.0002","90","","101.842","0.001","90","","187.167","0.01","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C D3 F -","- C D3 F -","- C4 D12 F4 -","4","1","AN0529","Ibberson, R. M.; Prager, M.","The <i>ab initio</i> crystal structure determination of vapour-deposited methyl fluoride by high-resolution neutron powder diffraction","Acta Crystallographica Section B","1996","52","5","892","895","10.1107/S010876819600599X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101600","8.611","0.0003","4.9933","0.0002","16.1507","0.0007","90","","110.206","0.003","90","","651.7","0.05","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- H4 O9 P2 Ti -","- H4 O9 P2 Ti -","- H16 O36 P8 Ti4 -","4","1","AN0530","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.H~2~O and α-Hf(HPO~4~)~2~.H~2~O; H-atom positions","Acta Crystallographica Section B","1996","52","5","896","898","10.1107/S0108768196006702","","neutron","1.59","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101601","8.9955","0.0005","5.2439","0.0003","16.224","0.001","90","","111.234","0.004","90","","713.37","0.08","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","","","","","- H4 Hf O9 P2 -","- H4 Hf O9 P2 -","- H16 Hf4 O36 P8 -","4","1","AN0530","Salvadó, M. A.; Pertierra, P.; García-Granda, S.; García, J. R.; Rodríguez, J.; Fernández-Díaz, M. T.","Neutron powder diffraction study of α-Ti(HPO~4~)~2~.H~2~O and α-Hf(HPO~4~)~2~.H~2~O; H-atom positions","Acta Crystallographica Section B","1996","52","5","896","898","10.1107/S0108768196006702","","neutron","1.59","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101602","18.142","0.005","9.361","0.002","6.659","0.001","90","","90","","90","","1130.9","0.4","295","","","","","","","","","","","4","C m c m","-C 2c 2","63","","","","- C12 H8 N4 Pt -","- C12 H8 N4 Pt -","- C48 H32 N16 Pt4 -","4","0.25","BK0031","Connick, W. B.; Henling, L. M.; Marsh, R. E.","A revision of the structure of (bipyridyl-<i>N</i>,<i>N</i>')-dicyanoplatinum(II)","Acta Crystallographica Section B","1996","52","5","817","822","10.1107/S0108768196002674","","","0.71073","MoKα","","","0.0453","","","0.072","","","","","1.56","1.56","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101603","16.7042","0.0005","24.4881","0.0006","6.3891","0.0001","90","","90","","90","","2613.49","0.11","296","1","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C21 H46 N3 O7 P -","- C21 H46 N3 O7 P -","- C84 H184 N12 O28 P4 -","4","1","CR0512","Souhassou, M.; Schaber, P. M.; Blessing, R. H.","Structure of tris(cyclohexylammonium) phosphoenolpyruvate monohydrate and crystal chemistry of phosphoenolpyruvates","Acta Crystallographica Section B","1996","52","5","865","875","10.1107/S0108768196005241","","","0.7107","MoKα","","","0.0608","","","0.0391","","","","","1.42","1.42","","","","","has coordinates","191105","2020-10-21","18:00:00",""
"2101604","16.65","0.007","5.76","0.002","14.751","0.002","90","","99.19","0.01","90","","1396.5","0.8","20","","","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C8 Cl4 D32 I2 N8 O16 Pt2 -","- C8 Cl4 D32 I2 N8 O16 Pt2 -","- C16 Cl8 D64 I4 N16 O32 Pt4 -","2","0.25","DU0404","Bardeau, J.-F.; Bulou, A.; Klooster, W. T.; Koetzle, T. F.; Johnson, S.; Scott, B.; Swanson, B. I.; Eckert, J.","Neutron diffraction study of [Pt(en)~2~][Pt(en)~2~I~2~](ClO~4~)~4~ at 20 K: structure and evidence of a new phase transition","Acta Crystallographica Section B","1996","52","5","854","864","10.1107/S0108768196004661","","neutron","1.0462","Neutron","","","0.0374","","","0.0501","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101605","9.888","0.0001","9.888","0.0001","3.217","0.0001","90","","90","","120","","272.395","0.009","","","","","","","","","","","","4","P 63/m","-P 6c","","","","","- Ba0.85 Ca2.15 In6 O12 -","- Ba4 Ca2 In6 O12 -","- Ba4 Ca2 In6 O12 -","1","0.0833333","DU0409","Baldinozzi, G.; Goutenoire, F.; Hervieu, M.; Suard, E.; Grebille, D.","Incommensurate modulated disorder in Ba~0.85~Ca~2.15~In~6~O~12~","Acta Crystallographica Section B","1996","52","5","780","789","10.1107/S0108768196006519","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101606","10.95","0.01","10.15","0.01","10.82","0.01","90","","90","","90","","1203","2","293","","","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C5 Ca Cl2 D15 N O4 -","- C5 Ca Cl2 D15 N O4 -","- C20 Ca4 Cl8 D60 N4 O16 -","4","0.5","HR0028","Ezpeleta, J. M.; Zúñiga, F. J.; Paulus, W.; Cousson, A.; Hlinka, J.; Quilichini, M.","Structures of room-temperature and ferroelectric (35 K) phases of deuterated betaine calcium chloride dihydrate","Acta Crystallographica Section B","1996","52","5","810","816","10.1107/S0108768195015801","","neutron","0.8308","neutron","","","0.048","","","0.047","","","","","3.53","3.53","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101607","10.905","0.009","10","0.01","10.8","0.01","90","","90","","90","","1177.7","1.9","35","","","","","","","","","","","6","P n 21 a","P -2ac -2n","33","","","","- C5 Ca Cl2 D15 N O4 -","- C5 Ca Cl2 D15 N O4 -","- C20 Ca4 Cl8 D60 N4 O16 -","4","1","HR0028","Ezpeleta, J. M.; Zúñiga, F. J.; Paulus, W.; Cousson, A.; Hlinka, J.; Quilichini, M.","Structures of room-temperature and ferroelectric (35 K) phases of deuterated betaine calcium chloride dihydrate","Acta Crystallographica Section B","1996","52","5","810","816","10.1107/S0108768195015801","","neutron","0.8308","neutron","","","0.042","","","0.042","","","","","3.76","3.76","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101608","5.248","0.001","26.485","0.004","7.248","0.001","90","","95.47","0.01","90","","1002.8","0.3","295","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H13 N3 O5 -","- C8 H13 N3 O5 -","- C32 H52 N12 O20 -","4","1","LI0226","Suresh, S.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXX. Structural invariance and optical resolution through interactions with an achiral molecule in the histidine complexes of glycolic acid","Acta Crystallographica Section B","1996","52","5","876","881","10.1107/S0108768196005368","","","0.71069","MoKα","","","0.0368","","","0.1023","","","","","1.106","1.106","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2101609","5.084","0.001","11.012","0.001","17.899","0.003","90","","90","","90","","1002.1","0.3","295","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C8 H13 N3 O5 -","- C8 H13 N3 O5 -","- C32 H52 N12 O20 -","4","1","LI0226","Suresh, S.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXX. Structural invariance and optical resolution through interactions with an achiral molecule in the histidine complexes of glycolic acid","Acta Crystallographica Section B","1996","52","5","876","881","10.1107/S0108768196005368","","","0.71069","MoKα","","","0.0313","","","0.0851","","","","","1.078","1.078","","","","","has coordinates","190627","2020-10-21","18:00:00",""
"2101610","5.9803","0.0006","4.7996","0.0006","8.1599","0.0011","90","","93.477","0.01","90","","233.78","0.05","150","","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- K Li O5 Si2 -","- K Li O5 Si2 -","- K2 Li2 O10 Si4 -","2","1","NA0075","de Jong, B. H. W. S.; Supèr, H. T. J.; Spek, A. L.; Veldman, N.; van Wezel, W.; van der Mee, V.","Structure of KLiSi~2~O~5~ and the hygroscopicity of glassy mixed alkali disilicates","Acta Crystallographica Section B","1996","52","5","770","776","10.1107/S0108768196001656","","","0.71073","MoKα","","","0.0331","","","0.0864","","","","","1.23","1.23","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101611","6.816","0.001","23.687","0.003","9.966","0.002","90","","106.63","0.02","90","","1541.7","0.5","295","3","295","3","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","5,6-dimethylphenanthridinium triflate","","- C16 H14 F3 N O3 S -","- C16 H14 F3 N O3 S -","- C64 H56 F12 N4 O12 S4 -","4","1","NA0076","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad","Bond length‒bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate","Acta Crystallographica Section B","1996","52","5","823","837","10.1107/S0108768196006337","","","0.71073","MoKα","","","0.048","","","0.056","","","","","0.84","0.84","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101612","9.189","0.001","11.786","0.002","15.805","0.002","83.39","0.01","88.29","0.01","75.78","0.01","1648.2","0.4","295","3","295","3","","","","","","","","5","P -1","-P 1","2","","(N-(6-phenanthridinylmethyl)-aza-18-crown-6)(picrato-O,O')potassium","","- C32 H36 K N5 O12 -","- C32 H36 K N5 O12 -","- C64 H72 K2 N10 O24 -","2","1","NA0076","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad","Bond length‒bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate","Acta Crystallographica Section B","1996","52","5","823","837","10.1107/S0108768196006337","","","1.54184","CuKα","","","0.04","","","0.04","","","","","0.73","0.73","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101613","10.453","0.001","13.417","0.001","28.526","0.002","90","","90","","90","","4000.7","0.6","100","3","100","3","","","","","","","","7","I 2 2 2","I 2 2","23","","(N,N'-bis(6-phenanthridinylmethyl)-7,16-diaza-18-crown-6)sodium iodide dichloromethane solvate","","- C41 H46 Cl2 I N4 Na O4 -","- C41 H46 Cl2 I N4 Na O4 -","- C164 H184 Cl8 I4 N16 Na4 O16 -","4","0.5","NA0076","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad","Bond length‒bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate","Acta Crystallographica Section B","1996","52","5","823","837","10.1107/S0108768196006337","","","0.71073","MoKα","","0.059","0.0493","","0.058","0.0511","","","","4.25","4.24","4.24","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101614","8.958","0.001","8.161","0.001","24.104","0.001","90","","98.98","0.01","90","","1740.6","0.3","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","dipyridylamine","2,2'-dipyridylamine","","- C10 H9 N3 -","- C10 H9 N3 -","- C80 H72 N24 -","8","2","SE0195","Schödel, H.; Näther, C.; Bock, H.; Butenschön, F.","Trimorphism of 2,2'-dipyridylamine: structures, phase transitions and thermodynamic stabilities","Acta Crystallographica Section B","1996","52","5","842","853","10.1107/S0108768196004624","","","0.71073","MoKα","","0.056","0.0397","","0.1031","0.0918","","","","1.022","1.051","1.051","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101615","9.001","0.001","8.262","0.001","24.234","0.001","90","","98.88","0.01","90","","1780.6","0.3","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","dipyridylamine","2,2'-dipyridylamine","","- C10 H9 N3 -","- C10 H9 N3 -","- C80 H72 N24 -","8","2","SE0195","Schödel, H.; Näther, C.; Bock, H.; Butenschön, F.","Trimorphism of 2,2'-dipyridylamine: structures, phase transitions and thermodynamic stabilities","Acta Crystallographica Section B","1996","52","5","842","853","10.1107/S0108768196004624","","","0.71073","MoKα","","0.0659","0.0401","","0.1058","0.0876","","","","1.032","1.062","1.062","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101616","5.637","0.004","8.243","0.003","12.258","0.003","90","","96.8","0.05","90","","565.6","0.5","297","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H14 N4 O6 -","- C6 H14 N4 O6 -","- C12 H28 N8 O12 -","2","0.5","AB0345","Videnova-Adrabińska, V.","Symmetry constraints, molecular recognition and crystal engineering. Comparative structural studies of urea‒butanedioic and urea‒<i>E</i>-butanedioic acid (2:1) cocrystals","Acta Crystallographica Section B","1996","52","6","1048","1056","10.1107/S0108768196005216","","","0.71073","MoKα","","","0.057","","","0.069","","","","","1.75","1.75","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101617","5.54","0.001","8.227","0.001","12.426","0.003","90","","97.22","0.03","90","","561.86","0.19","294","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 N4 O6 -","- C6 H12 N4 O6 -","- C12 H24 N8 O12 -","2","0.5","AB0345","Videnova-Adrabińska, V.","Symmetry constraints, molecular recognition and crystal engineering. Comparative structural studies of urea‒butanedioic and urea‒<i>E</i>-butanedioic acid (2:1) cocrystals","Acta Crystallographica Section B","1996","52","6","1048","1056","10.1107/S0108768196005216","","","0.71073","MoKα","","","0.041","","","0.088","","","","","1.04","1.04","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101618","6.3121","0.0002","6.4984","0.0002","3.3886","0.0001","96.604","0.004","97.29","0.004","104.691","0.002","131.786","0.007","293","","","","","","","","","","","4","P 1","P 1","1","","cis-diammine dichloro palladiun(II)","","- Cl2 H6 N2 Pd -","- Cl2 H6 N2 Pd -","- Cl2 H6 N2 Pd -","1","1","AB0347","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.","Structures and isomerization in diamminedichloropalladium(II)","Acta Crystallographica Section B","1996","52","6","909","916","10.1107/S0108768196005988","","","1.5418","CuKα","","","0.097","","","0.083","","","","","1.58","1.58","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2101619","6.5398","0.0003","6.8571","0.0004","6.3573","0.0003","103.311","0.005","102.454","0.003","100.609","0.004","262.58","0.02","293","","","","","","","","","","","4","P -1","-P 1","2","","trans-diammine dichloro palladiun(II)","","- Cl2 H6 N2 Pd -","- Cl2 H6 N2 Pd1.07 -","- Cl4 H12 N4 Pd2.14 -","2","1","AB0347","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.","Structures and isomerization in diamminedichloropalladium(II)","Acta Crystallographica Section B","1996","52","6","909","916","10.1107/S0108768196005988","","","1.5418","CuKα","","","0.094","","","0.091","","","","","1.61","1.61","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2101620","8.154","0.0002","8.1482","0.0002","7.7945","0.0001","90","","90","","90","","517.87","0.019","293","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","beta-trans-diammine dichloro palladiun(II)","","- Cl2 H6 N2 Pd -","- Cl2 H6 N2 Pd -","- Cl8 H24 N8 Pd4 -","4","0.5","AB0347","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Blokhina, M. L.","Structures and isomerization in diamminedichloropalladium(II)","Acta Crystallographica Section B","1996","52","6","909","916","10.1107/S0108768196005988","","","1.5418","CuKα","","","0.111","","","0.109","","","","","1.81","1.81","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2101621","12.746","0.001","7.3494","0.0007","4.1252","0.0002","90","","90","","90","","386.43","0.05","293","","","","","","","","","","","3","P b a a","-P 2a -2b","54","","molybdenum uranium pentoxide","","- Mo O5 U -","- Mo O5 U -","- Mo4 O20 U4 -","4","0.5","AB0350","D'yachenko, O. G.; Tabachenko, V. V.; Tali, R.; Kovba, L. M.; Marinder, B.-O.; Sundberg, M.","Structure of UMoO~5~ studied by single-crystal X-ray diffraction and high-resolution transmission electron microscopy","Acta Crystallographica Section B","1996","52","6","961","965","10.1107/S0108768196009597","","","0.71073","MoKα","","","0.037","","","0.037","","","","","","","","","","","has coordinates","208231","2020-10-21","18:00:00",""
"2101622","5.519","0.0006","4.865","0.0005","40.256","0.004","90","0.009","91.02","0.009","90","0.009","1080.7","0.19","293","","293","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","","Antimony niobium titanium oxide","","- Nb2.11 O14 Sb3.89 Ti -","- Nb2.12 O14 Sb3.88 Ti -","- Nb8.48 O56 Sb15.52 Ti4 -","4","0.5","BR0050","Ling, C. D.; Schmid, S.; Thompson, J. G.; Withers, R. L.; Sterns, M.","Synthesis and structure refinement of a new type of layered intergrowth phase: Sb~3+<i>x~</i>Nb~3{-~<i>x</i>}TiO~14~ and Sb~3+<i>x~</i>Ta~3{-~<i>x</i>}TiO~14~","Acta Crystallographica Section B","1996","52","6","932","938","10.1107/S0108768196008075","","","0.7107","MoKα","","0.062","0.047","","0.035","0.034","","","","4.121","4.238","4.238","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101623","5.492","0.0005","4.837","0.0005","40.165","0.004","90","0.009","91.08","0.009","90","0.009","1066.79","0.18","293","","293","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","","Antimony tantalum titanium oxide","","- O14 Sb4.26 Ta1.74 Ti -","- O14 Sb4.26 Ta1.74 Ti -","- O56 Sb17.04 Ta6.96 Ti4 -","4","0.5","BR0050","Ling, C. D.; Schmid, S.; Thompson, J. G.; Withers, R. L.; Sterns, M.","Synthesis and structure refinement of a new type of layered intergrowth phase: Sb~3+<i>x~</i>Nb~3{-~<i>x</i>}TiO~14~ and Sb~3+<i>x~</i>Ta~3{-~<i>x</i>}TiO~14~","Acta Crystallographica Section B","1996","52","6","932","938","10.1107/S0108768196008075","","","0.7107","MoKα","","0.075","0.063","","0.081","0.08","","","","4.081","4.504","4.504","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101624","10.3","0.002","14.704","0.003","15.784","0.004","75.3","0.03","86.98","0.03","72.25","0.03","2201.4","1","291","","","","","","","","","","","5","P -1","-P 1","2","","","","- C11 H32 N8 O3 S3 -","- C11 H32 N8 O3 S3 -","- C44 H128 N32 O12 S12 -","4","2","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.039","","","0.049","","","","","1.52","1.52","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101625","8.433","0.002","9.369","0.002","34.361","0.007","90","","91.01","0.03","90","","2714.4","1","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H42 N8 O4 S3 -","- C15 H42 N8 O4 S3 -","- C60 H168 N32 O16 S12 -","4","1","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.05","","","0.056","","","","","1.28","1.28","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101626","15.72","0.003","8.218","0.002","8.709","0.002","90","","90","","90","","1125.1","0.4","291","","","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C5 H16 N4 O3 S -","- C5 H16 N4 O3 S -","- C20 H64 N16 O12 S4 -","4","0.5","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.073","","","0.08","","","","","1.34","1.34","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101627","8.784","0.002","14.421","0.003","15.078","0.003","90","","92.31","0.03","90","","1908.4","0.7","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H32 N4 O3 S -","- C13 H32 N4 O3 S -","- C52 H128 N16 O12 S4 -","4","1","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.046","","","0.052","","","","","1.18","1.18","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101628","19.934","0.003","12.68","0.002","9.092","0.003","90","","90","","90","","2298.1","0.9","291","","","","","","","","","","","5","P n a 21","P 2c -2n","","","","","- C17 H40 N4 O3 S -","- C17 H40 N4 O3 S -","- C68 H160 N16 O12 S4 -","4","1","CR0511","Li, Q.; Mak, T. C. W.","Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions","Acta Crystallographica Section B","1996","52","6","989","998","10.1107/S010876819600451X","","","0.71073","MoKα","","","0.047","","","0.053","","","","","1.44","1.44","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101629","11.152","0.001","11.152","0.001","11.152","0.001","90","","90","","90","","1386.9","0.2","293","2","","","","","","","","","","3","I -4 3 d","I -4bd 2ab 3","","","","","- In3 O8 P2 -","- In3 O8 P2 -","- In24 O64 P16 -","8","0.166667","DU0405","Peltier, V.; L'Haridon, P.; Marchand, R.; Laurent, Y.","Synthèse et caractérisation structurale d'un phosphate d'indium In~3~P~2~O~8~ présentant des paires In‒In","Acta Crystallographica Section B","1996","52","6","905","908","10.1107/S0108768196003916","","","0.7107","Mo","","","0.03","","","0.045","","","","","1.26","1.26","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101630","13.6907","0.0005","9.3327","0.0004","7.0432","0.0003","106.188","0.003","94.927","0.003","96.977","0.002","851.04","0.08","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C6 H5 O3 P Pb -","- C6 O3 P Pb -","- C24 O12 P4 Pb4 -","4","2","DU0407","Cabeza, A.; Aranda, M. A. G.; Martinez-Lara, M.; Bruque, S.; Sanz, J.","<i>Ab initio</i> powder structure determination and thermal behavior of a new lead(II) phenylphosphonate, Pb(O~3~PC~6~H~5~)","Acta Crystallographica Section B","1996","52","6","982","988","10.1107/S0108768196006829","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","278247","2022-09-28","15:09:33",""
"2101631","31.863","0.002","11.088","0.002","9.4","0.003","90","","90","","90","","3321","1.2","294","","294.2","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H21 N O -","- C21 H21 N O -","- C168 H168 N8 O8 -","8","1","FG0004","Jones, R.; Rattray, A. G. M.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.","Structures and photochemistry of dibenzobarrelene monoamides","Acta Crystallographica Section B","1996","52","6","1007","1013","10.1107/S0108768196009056","","","1.5418","CuKα","","0.1386","0.0398","","0.0392","0.0331","","","","1.529","1.946","1.946","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101632","10.846","0.001","10.788","0.002","17.0463","0.0009","90","","107.836","0.007","90","","1898.7","0.4","294","","294.2","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H25 N O -","- C23 H25 N O -","- C92 H100 N4 O4 -","4","1","FG0004","Jones, R.; Rattray, A. G. M.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.","Structures and photochemistry of dibenzobarrelene monoamides","Acta Crystallographica Section B","1996","52","6","1007","1013","10.1107/S0108768196009056","","","0.7107","MoKα","","0.1152","0.0372","","0.037","0.0336","","","","1.763","2.227","2.227","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101633","10.228","0.003","32.818","0.003","15.529","0.003","90","","99.79","0.02","90","","5136.6","1.9","294","","294.2","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C32.75 H28.25 Cl0.75 N O -","- C33.8 H25 Cl0.25 N O -","- C270.4 H200 Cl2 N8 O8 -","8","2","FG0004","Jones, R.; Rattray, A. G. M.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.","Structures and photochemistry of dibenzobarrelene monoamides","Acta Crystallographica Section B","1996","52","6","1007","1013","10.1107/S0108768196009056","","","1.5418","CuKα","","0.1737","0.0471","","0.0445","0.0411","","","","","2.41","2.41","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2101634","16.419","0.003","15.309","0.003","4.708","0.001","90","","90","","90","","1183.4","0.4","120","2","120","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","L-valyl-L-glutamine","","- C10 H19 N3 O4 -","- C10 H19 N3 O4 -","- C40 H76 N12 O16 -","4","1","HA0146","Görbitz, C. H.; Backe, P. H.","Structures of <small>L</small>-valyl-<small>L</small>-glutamine and <small>L</small>-glutamyl-<small>L</small>-valine","Acta Crystallographica Section B","1996","52","6","999","1006","10.1107/S0108768196006817","","","0.71069","MoKα","","0.0858","0.0502","","0.0999","0.0906","","","","1.004","1.091","1.091","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101635","6.487","0.002","5.505","0.002","16.741","0.004","90","","97.22","0.02","90","","593.1","0.3","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Glu-L-Val","","- C10 H18 N2 O5 -","- C10 H18 N2 O5 -","- C20 H36 N4 O10 -","2","1","HA0146","Görbitz, C. H.; Backe, P. H.","Structures of <small>L</small>-valyl-<small>L</small>-glutamine and <small>L</small>-glutamyl-<small>L</small>-valine","Acta Crystallographica Section B","1996","52","6","999","1006","10.1107/S0108768196006817","","","0.71069","MoKα","","0.0656","0.0473","","0.1115","0.1043","","","","1.029","1.074","1.074","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101636","5.709","0.002","5.707","0.002","5.708","0.002","90","","90.01","0.01","90","","186","0.1","293","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- Cu S2 -","- Cu S2 -","- Cu4 S8 -","4","2","HU1045","Marcos, C.; Paniagua, A.; Moreiras, D. B.; García-Granda, S.; Díaz, M. R.","Villamaninite, a case of noncubic pyrite-type structure","Acta Crystallographica Section B","1996","52","6","899","904","10.1107/S0108768196002996","","","0.71073","MoKα","","","0.051","","","0.051","","","","","0.6521","0.6521","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101637","5.704","0.003","5.703","0.003","5.704","0.003","90","","89.99","0.02","90","","185.5","0.2","293","","","","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- Cu S2 -","- Cu S2 -","- Cu4 S8 -","4","2","HU1045","Marcos, C.; Paniagua, A.; Moreiras, D. B.; García-Granda, S.; Díaz, M. R.","Villamaninite, a case of noncubic pyrite-type structure","Acta Crystallographica Section B","1996","52","6","899","904","10.1107/S0108768196002996","","","0.71073","MoKα","","","0.034","","","0.033","","","","","0.9515","0.9515","","","","","has coordinates","205898","2020-10-21","18:00:00",""
"2101638","5.9078","0.0005","24.542","0.002","5.9151","0.0006","90","","102.039","0.007","90","","838.76","0.13","295","2","","","","","","","","","","4","P 1 21 1","","","","","","- C14 H26 N4 O4 -","- C14 H2 N4 O4 -","- C28 H4 N8 O8 -","2","1","JS0028","Bussien Gaillard, V.; Paciorek, W.; Schenk, K.; Chapuis, G.","Hexamethylenetetramine suberate, a strongly anharmonic modulated structure","Acta Crystallographica Section B","1996","52","6","1036","1047","10.1107/S0108768196009937","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101639","5.835","0.001","24.202","0.002","5.813","0.001","90","","101.59","0.01","90","","804.2","0.2","295","2","","","","","","","","","","4","P 1 21 1","","","","","","- C14 H26 N4 O4 -","- C14 H2 N4 O4 -","- C28 H4 N8 O8 -","2","1","JS0028","Bussien Gaillard, V.; Paciorek, W.; Schenk, K.; Chapuis, G.","Hexamethylenetetramine suberate, a strongly anharmonic modulated structure","Acta Crystallographica Section B","1996","52","6","1036","1047","10.1107/S0108768196009937","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101640","8.9667","0.0019","13.356","0.003","6.7119","0.0016","90","","99.412","0.002","90","","793","0.3","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 H8 Co O8 -","- C4 H8 Co O8 -","- C16 H32 Co4 O32 -","4","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.079","0.032","","0.03","0.029","","","","","2.68","2.68","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101641","8.9315","0.0016","13.246","0.003","6.6893","0.0018","90","","99.43","0.02","90","","780.7","0.3","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 H8 Ni O8 -","- C4 H8 Ni O8 -","- C16 H32 Ni4 O32 -","4","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.034","0.026","","0.025","0.025","","","","","2.58","2.58","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101642","5.194","0.003","7.454","0.002","8.9007","0.0018","67.07","0.02","77.26","0.03","74.46","0.04","303.1","0.2","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H10 Mn O12 -","- C8 H10 Mn O12 -","- C8 H10 Mn O12 -","1","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.024","0.023","","0.029","0.029","","","","","2.82","2.82","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101643","5.1577","0.001","7.4107","0.0013","8.7823","0.0013","66.846","0.012","77.109","0.015","74.748","0.015","295.05","0.09","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H10 Fe O12 -","- C8 H10 Fe O12 -","- C8 H10 Fe O12 -","1","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.029","0.028","","0.028","0.028","","","","","3.43","3.43","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101644","11.4395","0.0019","11.4395","0.0019","14.504","0.003","90","","90","","120","","1643.7","0.5","298","","298","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C4 H4 Fe O6 -","- C4 H4 Fe O6 -","- C36 H36 Fe9 O54 -","9","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.033","0.028","","0.032","0.032","","","","","4.68","4.68","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101645","16.255","0.003","16.255","0.003","16.255","0.003","90","","90","","90","","4295","1.4","298","","298","","","","","","","","","4","P n -3 n :2","-P 4a 2bc 3","222","","","","- C4 H4.67 Co O6.33 -","- C4 H4.6666 Co O6.33335 -","- C96 H111.998 Co24 O152 -","24","0.5","OA0002","Lee, Chi-Rung; Wang, Chih-Chieh; Wang, Yu","Structural relationship of various squarates","Acta Crystallographica Section B","1996","52","6","966","975","10.1107/S0108768196009639","","","0.7107","MoKα","","0.336","0.055","","0.054","0.051","","","","","4.68","4.68","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101646","11.899","0.002","14.273","0.002","6.211","0.001","90","","90","","90","","1054.8","0.3","213","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H13.12 K0.72 N0.28 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0056","Suzuki, E.; Kabasawa, H.; Honma, T.; Nozaki, R.; Shiozaki, Y.","Temperature dependence of crystal structure of NaK~0.72~(NH~4~)~0.28~(+)-C~4~H~4~O~6~.4H~2~O in the paraelectric phase","Acta Crystallographica Section B","1996","52","6","976","981","10.1107/S0108768196005502","","","0.70926","MoKα~1~","","","0.0424","","","0.0399","","","","","1.1155","1.1155","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101647","11.929","0.001","14.297","0.001","6.221","0.001","90","","90","","90","","1061","0.2","253","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H13.12 K0.72 N0.28 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0056","Suzuki, E.; Kabasawa, H.; Honma, T.; Nozaki, R.; Shiozaki, Y.","Temperature dependence of crystal structure of NaK~0.72~(NH~4~)~0.28~(+)-C~4~H~4~O~6~.4H~2~O in the paraelectric phase","Acta Crystallographica Section B","1996","52","6","976","981","10.1107/S0108768196005502","","","0.70926","MoKα~1~","","","0.0498","","","0.0442","","","","","1.1732","1.1732","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101648","11.955","0.001","14.317","0.001","6.231","0.001","90","","90","","90","","1066.5","0.2","293","","","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C4 H13.12 K0.72 N0.28 Na O10 -","- C4 H16 N Na O10 -","- C16 H64 N4 Na4 O40 -","4","1","OH0056","Suzuki, E.; Kabasawa, H.; Honma, T.; Nozaki, R.; Shiozaki, Y.","Temperature dependence of crystal structure of NaK~0.72~(NH~4~)~0.28~(+)-C~4~H~4~O~6~.4H~2~O in the paraelectric phase","Acta Crystallographica Section B","1996","52","6","976","981","10.1107/S0108768196005502","","","0.70926","MoKα~1~","","","0.0473","","","0.0392","","","","","0.92","0.92","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101649","19","","3.9","","13.8","","90","","93.5","","90","","1020.67","","","","","","","","","","","","","4","P 1 m 1","P -2y","","","","","- Nb7 O56 W12.5 Zr0.5 -","- M20 -","- M20 -","1","0.5","SE0196","Krumeich, F.; Liedtke, G.; Mader, W.","A novel intergrowth structure between ReO~3~-type and tetragonal tungsten bronze-type in the Zr/Nb/W/O system","Acta Crystallographica Section B","1996","52","6","917","922","10.1107/S0108768196006891","","","","electronbeam","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101650","6.221","0.003","12.076","0.002","7.529","0.004","90","","111.03","0.02","90","","527.9","0.4","168","2","168","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C5 H9 N O -","- C5 H9 N O -","- C20 H36 N4 O4 -","4","1","SE0197","Müller, G.; Lutz, M.; Harder, S.","Methyl group conformation-determining intermolecular C‒H···O hydrogen bonds: structure of <i>N</i>-methyl-2-pyrrolidone","Acta Crystallographica Section B","1996","52","6","1014","1022","10.1107/S0108768196008300","","","0.71069","MoKα","","0.0575","0.0466","","0.1236","0.1146","","","","1.055","1.087","1.087","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101651","10.609","0.001","6.773","0.001","5.879","0.001","90","","114.86","0.01","90","","383.3","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","","","","","- D12 N6 Ni O4 -","- D12 N6 Ni O4 -","- D24 N12 Ni2 O8 -","2","0.25","SH0080","Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A.; Schultz, A. J.","Atomic displacement parameters for Ni(ND~3~)~4~(NO~2~)~2~ from 9 K X-ray and 13 K time-of-flight neutron diffraction data","Acta Crystallographica Section B","1996","52","6","923","931","10.1107/S010876819600794X","","","0.5603","AgKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101652","10.609","0.001","6.773","0.001","5.879","0.001","90","","114.86","0.01","90","","383.3","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","","","","","- D12 N6 Ni O4 -","- D12 N6 Ni O4 -","- D24 N12 Ni2 O8 -","2","0.25","SH0080","Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A.; Schultz, A. J.","Atomic displacement parameters for Ni(ND~3~)~4~(NO~2~)~2~ from 9 K X-ray and 13 K time-of-flight neutron diffraction data","Acta Crystallographica Section B","1996","52","6","923","931","10.1107/S010876819600794X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2106684","37.754","","5.4109","","41.07","","90","","103.58","","90","","8155.35","","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","Bi2.09 Sr1.9 Ca Cu2 O8.22","","- Bi2.09 Ca Cu2 O8.22 Sr1.9 -","- Bi2.08556 Ca1.00111 Cu2 O8.22222 Sr1.90222 -","- Bi75.08 Ca36.04 Cu72 O296 Sr68.48 -","36","9","","Gladyshevskii, R.E.; Fluekiger, R.","Modulated structure of Bi2 Sr2 ca Cu2 O8+d, a high-Tc superconductor with monoclinc symmetry","Acta Crystallographica B (39,1983-)","1996","52","","38","53","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106685","5.4112","","30.873","","5.4161","","90","","90","","90","","904.814","","","","","","","","","","","","","5","C c c 2","C 2 -2c","37","","(Bi2.1 Ca0.9) (Sr1.78 Ca0.22) Cu2 O8","","- Bi2.1 Ca1.12 Cu2 O8 Sr1.78 -","- Bi2.1 Ca1.12 Cu2 O8 Sr1.78 -","- Bi8.4 Ca4.48 Cu8 O32 Sr7.12 -","4","0.5","","Gladyshevskii, R.E.; Fluekiger, R.","Modulated structure of Bi2 Sr2 ca Cu2 O8+d, a high-Tc superconductor with monoclinc symmetry","Acta Crystallographica B (39,1983-)","1996","52","","38","53","","","","","","","","","","","","","","","","","","","","","","has coordinates","154940","2020-10-21","18:00:00",""
"2107250","10.647","","6.799","","5.891","","90","","114.82","","90","","387.053","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","(Ni (N D3)4 (N O2)2)","","- D12 N6 Ni O4 -","- D12 N6 Ni O4 -","- D24 N12 Ni2 O8 -","2","0.25","","Iversen, B.B.; Larsen, F.K.; Reynolds, P.A.; Figgis, B.N.; Schultz, A.J.","Atomic displacement parameters for Ni (N D3)4 (N O2)2 from 9 K x-ray and 13 K time-of-flight neutron diffraction data","Acta Crystallographica B (39,1983-)","1996","52","","923","931","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9007694","5.709","","5.707","","5.708","","90","","90.01","","90","","185.974","","","","","","","","","","","","Villamanin, Leon, Spain","5","P 1 21 1","P 2yb","4","","","Villamaninite","- Co0.06 Cu0.68 Fe0.11 Ni0.15 S2 -","- Co0.06 Cu0.68 Fe0.11 Ni0.15 S2 -","- Co0.24 Cu2.72 Fe0.44 Ni0.6 S8 -","4","2","","Marcos, C.; Paniagua, A.; Moreiras, D. B.; Garcia-Granda S; Diaz, M. R.","Villamaninite, a case of noncubic pyrite-type structure Sample: 1 Note: anisoU's from ICSD","Acta Crystallographica, Section B","1996","52","6","899","904","10.1107/S0108768196002996","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007695","5.704","","5.703","","5.704","","90","","89.99","","90","","185.551","","","","","","","","","","","","Villamanin, Leon, Spain","5","P 1 21 1","P 2yb","4","","","Villamaninite","- Co0.13 Cu0.53 Fe0.07 Ni0.27 S2 -","- Co0.13 Cu0.53 Fe0.07 Ni0.27 S2 -","- Co0.52 Cu2.12 Fe0.28 Ni1.08 S8 -","4","2","","Marcos, C.; Paniagua, A.; Moreiras, D. B.; Garcia-Granda S; Diaz, M. R.","Villamaninite, a case of noncubic pyrite-type structure Sample: 2 Note: anisoU's from ICSD","Acta Crystallographica, Section B","1996","52","6","899","904","10.1107/S0108768196002996","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""