# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T17:09:50+01:00
# 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') AND volume = 55 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
"1009025","3.999","0.001","3.999","0.001","4.12","0.001","90","","90","","90","","65.9","","","","","","","","","","","","","4","P 4 m m","P 4 -2","99","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.58 -","- Hf0.42 O3 Pb Ti0.58 -","1","0.125","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.087","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1009026","4.012","0.001","4.012","0.001","4.1","0.001","90","","90","","90","","66","","","","","","","","","","","","","4","P 4 m m","P 4 -2","99","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.58 -","- Hf0.42 O3 Pb Ti0.58 -","1","0.125","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.073","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1009027","4.046","0.001","4.046","0.001","4.046","0.001","90","","90","","90","","66.2","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Lead hafnium titanium oxide (1/0.4/0.6/3)","","- Hf0.4 O3 Pb Ti0.6 -","- Hf0.42 O3 Pb Ti0.582 -","- Hf0.42 O3 Pb Ti0.582 -","1","0.0208333","","Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M","Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3","Acta Crystallographica B (39,1983-)","1999","55","","8","16","","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002906","8.36","0.002","6.33","0.001","14.75","0.003","90","","92.86","0.03","90","","779.6","0.3","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","Lys.3HIO3","α,ε‒diaminocapronic acid.3HIO~3~","","- C6 H17 I3 N2 O11 -","- C6 H17 I3 N2 O11 -","- C12 H34 I6 N4 O22 -","2","1","AN0540","A. M. Petrosyan; R. P. Sukiasyan; S. S. Terzyan; V. M. Burbelo","Interaction of lysine with iodic acid","Acta Crystallographica Section B","1999","55","2","221","225","10.1107/S0108768198011975","","","0.71073","MoKα","","0.0339","0.0338","","0.0921","0.0918","","","","1.071","1.071","1.071","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002915","7.235","0.002","13.056","0.004","14.415","0.004","90","","90","","90","","1361.6","0.7","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-tyrosine Ethyl Ester Monohydrate","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","AN0551","Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte","Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data","Acta Crystallographica Section B","1999","55","2","226","230","10.1107/S0108768198012099","","","0.71073","MoKα","","","0.0272","","","0.0202","","","","","0.65","0.65","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002916","7.3827","0.0002","13.1421","0.0004","14.515","0.0004","90","","90","","90","","1408.31","0.07","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-Acetyl-L-tyrosine Ethyl Ester Monohydrate","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","AN0551","Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte","Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data","Acta Crystallographica Section B","1999","55","2","226","230","10.1107/S0108768198012099","","","0.71073","MoKα","","0.0526","0.0382","","0.0997","0.0874","","","","1.103","1.084","1.084","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002917","7.4889","0.0008","17.273","0.002","7.4073","0.0008","90","0.0001","111.937","0.006","90","0.0001","888.8","0.2","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","[1-(2-aminoethyl)-1,2-dihydroimidazolidene-2]nitroacetonitrile","","- C7 H11 N5 O2 -","- C7 H11 N5 O2 -","- C28 H44 N20 O8 -","4","1","AN0555","Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.","Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data","Acta Crystallographica Section B","1999","55","4","554","562","10.1107/S010876819900213X","","","0.85617","synchrotron","","","","","","","","","","1.45","","","","","","","has coordinates","188599","2020-10-21","18:00:00",""
"2002918","17.576","0.003","10.9","0.002","4.6738","0.0006","90","0.0001","92.867","0.008","90","0.0001","894.3","0.3","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine monohydrate","","- C6 H8 N6 O5 -","- C6 H8 N6 O5 -","- C24 H32 N24 O20 -","4","1","AN0555","Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.","Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data","Acta Crystallographica Section B","1999","55","4","554","562","10.1107/S010876819900213X","","","0.95044","synchrotron","","","","","","","","","","1.75","","","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002925","7.531","0.003","5.874","0.002","10.399","0.004","90","","90","","90","","460","0.3","200","","200","","","","","","","","","4","P n m a","-P 2ac 2n","62","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be4 F16 H32 N8 -","4","0.5","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0679","0.0679","","0.0733","0.0733","","","","1.0428","1.0428","1.0428","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002926","15.017","0.006","5.876","0.003","10.418","0.004","90","","90","","90","","919.3","0.7","163","","163","","","","","","","","","4","P n a 21","P 2c -2n","33","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be8 F32 H64 N16 -","8","2","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0476","0.0476","","0.0552","0.0552","","","","1.065","1.065","1.065","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002927","14.997","0.005","5.86","0.003","10.402","0.004","90","","90","","90","","914.2","0.7","20","","20","","","","","","","","","4","P n a 21","P 2c -2n","33","","ammonium tetrafluoroberyllate","","- Be F4 H8 N2 -","- Be F4 H8 N2 -","- Be8 F32 H64 N16 -","8","2","BK0051","Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.","Neutron structures of ammonium tetrafluoroberyllate","Acta Crystallographica Section B","1999","55","1","17","23","10.1107/S010876819800737X","","neutron","1.0462","neutron","","0.0342","0.0342","","0.0405","0.0405","","","","1.0436","1.0436","1.0436","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002928","7.4544","0.0004","6.0826","0.0006","20.0946","0.0012","90","","90","","90","","911.13","0.12","","","","","","","","","","","","2","P b c a","-P 2ac 2ab","61","","","","- C12 H12 -","- C12 H12 -","- C48 H48 -","4","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002929","3.7061","0.0008","7.4688","0.0014","8.535","0.002","86.62","0.02","85.49","0.02","87.99","0.02","235","0.09","","","","","","","","","","","","3","P -1","-P 1","2","","","","- C12 H8 O4 -","- C12 H8 O4 -","- C12 H8 O4 -","1","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.5406","Cu","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002930","13.41931","0.00014","6.14869","0.00005","7.15257","0.00005","90","","100.4","0.001","90","","580.471","0.009","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 O4 -","- C14 H12 O4 -","- C28 H24 O8 -","2","0.5","BK0054","Kaduk, J.A.; Golab, J.T.","Structures of 2,6-disubstituted naphthalenes","Acta Crystallographica Section B","1999","55","1","85","94","10.1107/S0108768198008945","","","1.15023","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002932","11.397","0.002","8.871","0.002","7.222","0.004","90","","95.12","0.03","90","","727.3","0.5","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.034","0.029","","0.076","0.073","","","","1.127","1.144","1.144","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002933","11.554","0.002","8.926","0.002","7.31","0.006","90","","96.1","0.04","90","","749.6","0.7","297","2","297","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.042","0.035","","0.085","0.08","","","","1.093","1.127","1.127","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002934","7.0679","0.0006","11.7502","0.0009","9.0114","0.0007","90","","98.563","0.001","90","","740.05","0.1","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","1","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.043","0.038","","0.11","0.106","","","","1.044","1.093","1.093","","","","","has coordinates,has disorder,has Fobs","176759","2020-10-21","18:00:00",""
"2002935","7.1739","0.0002","11.8351","0.0002","9.0639","0.0001","90","","98.35","0.001","90","","761.4","0.03","297","2","297","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5,6-dichlorobenzfurazan-1.oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","1","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.041","0.036","","0.107","0.104","","","","1.731","1.844","1.844","","","","","has coordinates,has disorder,has Fobs","176759","2020-10-21","18:00:00",""
"2002936","7.2233","0.0001","9.0549","0.0003","11.57","0.0004","90","","95.315","0.002","90","","753.5","0.04","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.03","0.027","","0.073","0.071","","","","1.116","1.151","1.151","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002937","7.293","0.005","9.061","0.006","11.618","0.002","90","","96.12","0.03","90","","763.4","0.7","297","2","297","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5,6-dichlorobenzfurazan-1-oxide'","","- C6 H2 Cl2 N2 O2 -","- C6 H2 Cl2 N2 O2 -","- C24 H8 Cl8 N8 O8 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.069","0.038","","0.136","0.099","","","","0.825","0.806","0.806","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002938","11.987","0.004","8.994","0.003","7.423","0.004","90","","92.91","0.04","90","","799.2","0.6","297","2","297","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","4,5-dichlorophthalic anhydride","","","- C8 H2 Cl2 O3 -","- C8 H2 Cl2 O3 -","- C32 H8 Cl8 O12 -","4","0.5","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.033","0.029","","0.085","0.082","","","","1.063","1.088","1.088","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002939","12.923","0.003","9.209","0.002","7.628","0.0015","105.08","0.03","99.2","0.03","81.29","0.03","859.5","0.4","297","2","297","2","","","","","","","","4","C -1","-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)","2","4,5-dibromophthalic anhydride","","","- C8 H2 Br2 O3 -","- C8 H2 Br2 O3 -","- C32 H8 Br8 O12 -","4","","BK0061","Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.","Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide","Acta Crystallographica Section B","1999","55","4","530","542","10.1107/S0108768199000348","","","0.71073","MoKα","","0.099","0.05","","0.139","0.117","","","","1.028","1.12","1.12","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002940","10.76","0.001","7.74","0.001","27.145","0.003","90","","90","","90","","2260.7","0.4","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Potassium 3-benzoylthiophene-2-carboxylate","","- C12 H7 K O3 S -","- C12 H7 K O3 S -","- C96 H56 K8 O24 S8 -","8","1","BK0064","Craven, B. M.; Ballas, F. L.","Thermal vibrations in potassium 3-benzoyl-2-thiophenecarboxylate","Acta Crystallographica Section B","1999","55","3","375","379","10.1107/S0108768198012907","","","1.5418","CuKα","","0.034","0.032","","0.037","0.036","","","","2.486","2.561","2.561","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002942","7.85758","0.00003","7.86793","0.00003","7.8765","0.0003","90","","90","","90","","486.948","0.019","813","","","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Na Nb O3 -","- Na Nb O3 -","- Na8 Nb8 O24 -","8","0.5","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","198388","2020-10-21","18:00:00",""
"2002943","7.83729","0.00004","7.84887","0.00004","7.85728","0.00004","90","","90","","90","","483.332","0.004","803","","","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Na O3 Ta -","- Na O3 Ta -","- Na8 O24 Ta8 -","8","0.5","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","198486","2020-10-21","18:00:00",""
"2002944","5.56896","0.00002","5.56896","0.00002","3.94408","0.00002","90","","90","","90","","122.319","0.0009","888","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","","","","","- Na Nb O3 -","- Na Nb O3 -","- Na2 Nb2 O6 -","2","0.125","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002945","5.55465","0.00002","5.55465","0.00002","3.93426","0.00002","90","","90","","90","","121.388","0.0009","878","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","","","","","- Na O3 Ta -","- Na O3 Ta -","- Na2 O6 Ta2 -","2","0.125","BM0015","Darlington, C. N. W.; Knight, K. S.","High-temperature phases of NaNbO~3~ and NaTaO~3~","Acta Crystallographica Section B","1999","55","1","24","30","10.1107/S010876819800963X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002946","14.417","0.001","12.02","0.001","12.042","0.001","119.99","0.007","105.991","0.007","87.224","0.01","1727.4","0.3","200","","200","","","","","","","","","3","P -1","-P 1","2","","4,5-dimethylpyrazole","","- C5 H8 N2 -","- C5 H8 N2 -","- C60 H96 N24 -","12","6","BM0017","Infantes, L.; Foces-Foces, C.; Elguero,J.","3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis","Acta Crystallographica Section B","1999","55","3","441","447","10.1107/S0108768198014013","","","1.5418","CuKα","","0.087","0.075","","0.105","0.092","","","","0.856","0.848","0.848","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002947","14.1911","0.0009","8.252","0.0006","16.7382","0.0019","90","","90.696","0.009","90","","1960","0.3","200","","200","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","3,4,5-trimethylpyrazole","","- C6 H10 N2 -","- C6 H12 N2 -","- C72 H144 N24 -","12","1.5","BM0017","Infantes, L.; Foces-Foces, C.; Elguero,J.","3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis","Acta Crystallographica Section B","1999","55","3","441","447","10.1107/S0108768198014013","","","1.5418","CuKα","","0.059","0.048","","0.063","0.054","","","","0.913","0.887","0.887","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002948","9.179989","","9.179989","","9.179989","","90","","90","","90","","773.6","","","","","","","","","","","","","3","P 21 3","P 2ac 2ab 3","","","","","- O8 W2 Zr -","- O8 W2 Zr -","- O32 W8 Zr4 -","4","0.333333","","Evans, J. S. O.; David, W. I. F.; Sleight, A. W.","Structural investigation of the negative-thermal-expansion material ZrW~2~O~8~","Acta Crystallographica, Section B","1999","55","3","333","340","10.1107/S0108768198016966","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","188604","2020-10-21","18:00:00",""
"2002949","10.464","0.004","10.464","","15.056","0.004","90","","90","","120","","1427.7","0.7","294.2","0.2","294","2","","","","","","","","6","P 65 2 2","P 65 2 (0 0 1)","179","","","","- Co0.2 H2 Na O5 P Zn0.8 -","- Na O5 P Zn -","- Na12 O60 P12 Zn12 -","12","1","BM0019","Madeleine Helliwell","Determination of the site of incorporation of cobalt in CoZnPO-CZP by multiple-wavelength anomalous-dispersion crystallography","Acta Crystallographica Section B","1999","55","3","327","332","10.1107/S0108768198014414","","","1.5418","CuKα","","0.0607","0.0513","","","","0.1252","","","","","","1.081","","","","has coordinates","198601","2020-10-21","18:00:00",""
"2002953","9.0971","0.0006","9.0971","0.0006","9.0971","0.0006","90","","90","","90","","752.85","0.09","295","","295","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co2.52 Fe5.48 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.045","","","0.035","","","","1.31","1.735","1.735","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002954","9.0854","0.0011","9.0854","0.0011","9.0854","0.0011","90","","90","","90","","749.95","0.16","200","","200","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.048","","","0.036","","","","1.34","1.805","1.805","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002955","9.0857","0.0011","9.0857","0.0011","9.0857","0.0011","90","","90","","90","","750.02","0.16","150","","150","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.045","","","0.036","","","","1.35","1.814","1.814","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002956","9.0813","0.0005","9.0813","0.0005","9.0813","0.0005","90","","90","","90","","748.93","0.07","125","","125","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.062","","","0.043","","","","1.26","1.578","1.578","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002957","9.0809","0.0004","9.0809","0.0004","9.0809","0.0004","90","","90","","90","","748.84","0.06","100","","100","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.041","","","0.031","","","","1.23","1.518","1.518","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002958","9.0814","0.0005","9.0814","0.0005","9.0814","0.0005","90","","90","","90","","748.96","0.07","75","","75","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.042","","","0.034","","","","1.36","1.846","1.846","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002959","9.0839","0.0006","9.0839","0.0006","9.0839","0.0006","90","","90","","90","","749.58","0.09","50","","50","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.039","","","0.031","","","","1.24","1.549","1.549","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002960","9.0771","0.0004","9.0771","0.0004","9.0771","0.0004","90","","90","","90","","747.9","0.06","25","","25","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.049","","","0.036","","","","1.39","1.932","1.932","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002961","9.0762","0.0012","9.0762","0.0012","9.0762","0.0012","90","","90","","90","","747.67","0.17","10","","10","","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Co1.26 Fe2.74 La0.743 Sb12 -","- Co1.256 Fe2.744 La0.743 Sb12 -","- Co2.512 Fe5.488 La1.486 Sb24 -","2","0.0416667","BR0074","Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle","Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior","Acta Crystallographica Section B","1999","55","3","341","347","10.1107/S0108768198018345","","neutron","0.8387","neutron","","","0.037","","","0.029","","","","1.16","1.343","1.343","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002962","10.4232","0.0001","17.6675","0.0002","7.5363","0.0001","90","","90","","90","","1387.82","0.03","293","2","293","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","aminoguanidinium(2+) hexafluorosilicate","","- C H8 F6 N4 Si -","- C H8 F6 N4 Si -","- C8 H64 F48 N32 Si8 -","8","1","BR0080","Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.","Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate","Acta Crystallographica Section B","1999","55","2","246","254","10.1107/S0108768198013044","","","1.5418","CuKα","","0.0268","0.0255","","","","0.0653","","","","","","1.146","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002963","6.5124","0.0001","6.6952","0.0002","8.0215","0.0003","70.723","0.002","82.745","0.002","89.243","0.003","327.348","0.017","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","diaminoguanidinium hexafluorosilicate dihydrate","","- C2 H18 F6 N8 O2 Si -","- C2 H18 F6 N8 O2 Si -","- C2 H18 F6 N8 O2 Si -","1","0.5","BR0080","Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.","Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate","Acta Crystallographica Section B","1999","55","2","246","254","10.1107/S0108768198013044","","","1.5418","CuKα","","0.0305","0.0301","","","","0.0745","","","","","","1.065","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002964","19.769","0.009","7.685","0.002","8.858","0.003","90","","100.6","0.04","90","","1322.8","1.4","15","0.5","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cs3 H3.5 O12 P0.5 S2.5 -","- Cs3 H5 O12 P S2 -","- Cs12 H20 O48 P4 S8 -","4","0.5","","","","Acta Crystallographica, Section B","1999","55","","285","296","","","neutron","1.0462","Neutron","","0.111","","","0.084","","0.038","","","1.3","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002965","19.769","0.009","7.685","0.002","8.858","0.003","90","","100.6","0.04","90","","1322.8","1.4","15","0.5","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- Cs3 H3.5 O12 P0.5 S2.5 -","- Cs3 H3.5 O12 P S2 -","- Cs12 H14 O48 P4 S8 -","4","0.5","","","","Acta Crystallographica, Section B","1999","55","","285","296","","","neutron","1.0462","Neutron","","0.108","","","0.081","","0.036","","","1.25","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002966","4.547","0.002","5.947","0.003","14.731","0.009","90","","90","","90","","398.3","0.4","143","1","143","1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","N-trifluoromethyl formamide","","- C2 H2 F3 N O -","- C2 H2 F3 N O -","- C8 H8 F12 N4 O4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.123","0.0696","","0.2259","0.1708","","","","1.105","1.105","1.105","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002967","4.807","0.001","16.707","0.003","6.708","0.001","90","","109.9","0.01","90","","506.55","0.16","141","1","141","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C3 H4 F3 N O -","- C3 H4 F3 N O -","- C12 H16 F12 N4 O4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.0783","0.0508","","0.1402","0.1619","","","","1.085","1.085","1.085","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002968","5.668","0.002","9.266","0.003","8.626","0.002","90","","90","","90","","453","0.2","163","1","163","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,2,2-trifluoroethyl isocyanide","","- C3 H2 F3 N -","- C3 H2 F3 N -","- C12 H8 F12 N4 -","4","1","CA0001","Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.","Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide","Acta Crystallographica Section B","1999","55","1","70","77","10.1107/S0108768198006570","","","0.71068","MoKα","","0.0627","0.0329","","0.0976","0.0839","","","","1.008","1.044","1.044","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002971","8.3506","0.0009","18.0102","0.0017","9.636","0.0014","90","","110.869","0.008","90","","1354.1","0.3","294","1","294","1","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","4,4'-Sulfonyldiphenol-pyrazine (2/1)","","- C28 H24 N2 O8 S2 -","- C28 H24 N2 O8 S2 -","- C56 H48 N4 O16 S4 -","2","0.5","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0489","0.0356","","","","0.0966","","","","","","1.035","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002972","7.5765","0.001","23.9154","0.001","11.225","0.002","90","","105.921","0.01","90","","1955.9","0.5","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4,4'-Sulfonyldiphenol-4,4'-bipyridyl (1/1)","","- C22 H18 N2 O4 S -","- C22 H18 N2 O4 S -","- C88 H72 N8 O16 S4 -","4","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0667","0.0392","","","","0.0984","","","","","","1.053","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002973","7.3981","0.0008","12.7472","0.0015","13.0006","0.0013","115.037","0.008","102.398","0.01","94.239","0.01","1065.9","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'-Sulphonyldiphenol - trans-1,2-bis(4-pyridyl)ethylene (1/1)","","- C24 H20 N2 O4 S -","- C24 H20 N2 O4 S -","- C48 H40 N4 O8 S2 -","2","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0509","0.0357","","","","0.1002","","","","","","0.98","","","","has coordinates,has disorder,has Fobs","209626","2020-10-21","18:00:00",""
"2002974","7.7599","0.0009","12.4866","0.0016","12.914","0.002","114.003","0.014","104.694","0.014","93.69","0.013","1085.6","0.3","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'Sulfonyldiphenol‒1,2-bis(4-pyridyl)ethane (1/1)","","- C24 H22 N2 O4 S -","- C24 H22 N2 O4 S -","- C48 H44 N4 O8 S2 -","2","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0558","0.0418","","","","0.1225","","","","","","1.072","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002975","10.0292","0.001","15.579","0.002","15.0208","0.001","90","","105.47","0.001","90","","2261.9","0.4","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,4'-Sulfonyldiphenol‒4,4'-trimethylenedipyridine (1/1)","","- C25 H24 N2 O4 S -","- C25 H24 N2 O4 S -","- C100 H96 N8 O16 S4 -","4","1","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0692","0.0405","","","","0.1151","","","","","","1.039","","","","has coordinates,has Fobs","209626","2020-10-21","18:00:00",""
"2002976","12.2739","0.001","19.454","0.002","20.6251","0.0013","90","","90","","90","","4924.8","0.7","294","1","294","1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","4,4'-Sulfonyldiphenol-4,4'-trimethylenedipiperidine-water (2/2/1)","","- C25 H37 N2 O4.5 S -","- C25 H37 N2 O4.5 S -","- C200 H296 N16 O36 S8 -","8","2","CF0004","Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.","Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)","Acta Crystallographica, Section B: Structural Science","1999","55","4","573","590","10.1107/S0108768199002645","","","0.7107","MoKα","","0.0769","0.0416","","","","0.1031","","","","","","1.031","","","","has coordinates","209626","2020-10-21","18:00:00",""
"2002977","13.0288","0.0017","12.1865","0.001","12.0778","0.0012","90","","105.199","0.009","90","","1850.6","0.3","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-Biphenol‒1,10-phenanthroline (1/1)","","- C24 H18 N2 O2 -","- C24 H18 N2 O2 -","- C96 H72 N8 O8 -","4","0.5","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0878","0.0334","","","","0.0989","","","","","","0.976","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002978","7.7342","0.0005","13.3624","0.0014","14.9843","0.0011","110.514","0.006","95.195","0.006","95.895","0.007","1429.3","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'-Thiodiphenol‒1,10-phenanthroline (1/2)","","- C36 H26 N4 O2 S -","- C36 H26 N4 O2 S -","- C72 H52 N8 O4 S2 -","2","1","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0648","0.0351","","","","0.1004","","","","","","1.035","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2002979","15.8692","0.0016","24.3728","0.0017","13.0952","0.0009","90","","102.362","0.008","90","","4947.5","0.7","294","1","294","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4,4'-Sulfonyldiphenol‒1,10-phenanthroline (2/3)","","- C60 H44 N6 O8 S2 -","- C60 H44 N6 O8 S2 -","- C240 H176 N24 O32 S8 -","4","0.5","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.0638","0.0408","","","","0.104","","","","","","1.034","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002980","22.811","0.003","22.029","0.003","10.7965","0.001","90","","90","","90","","5425.3","1.1","294","1","294","1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","1,1,1-Tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","","- C33 H30 N2 O4 -","- C33 H30 N2 O4 -","- C264 H240 N16 O32 -","8","1","CF0005","Ferguson, George; Glidewell, Christopher; Lavender, Emma S.","Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), π‒π stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane‒1,10-phenanthroline‒methanol (1/1/1)","Acta Crystallographica Section B","1999","55","4","591","600","10.1107/S0108768199002657","","","0.7107","MolybdenumKα","","0.1305","0.0388","","","","0.1075","","","","","","0.874","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002981","7.301","0.001","7.658","0.002","13.855","0.003","90","","90","","90","","774.6","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","(R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate","(R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate","","- C5 H11 N O6 -","- C5 H11 N O6 -","- C20 H44 N4 O24 -","4","1","CF0006","Rychlewska, Urszula; Szarecka, Agnieszka; Rychlewski, Jacek; Motała, Rafał","A mediated hydrogen bond in an α-hydroxycarboxyl group: X-ray structure of (<i>R</i>,<i>R</i>)-<i>N</i>-methyltartramic acid monohydrate and an <i>ab initio</i> study of model systems","Acta Crystallographica Section B","1999","55","4","617","625","10.1107/S0108768199005091","","","0.71073","MoKα","","0.0587","0.031","","0.0839","0.0737","","","","1.065","1.063","1.063","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2002984","7.3091","0.0006","7.3091","0.0006","7.3091","0.0006","90","0.007","90","0.007","90","0.007","390.47","0.06","293","","293","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","cubic_Laves","","","- Fe2 Ho -","- Fe2 Ho -","- Fe16 Ho8 -","8","0.0416667","CR0535","Streltsov V. A.","Synchrotron X-ray analysis of the electron density in HoFe~2~","Acta Crystallographica Section B","1999","55","3","321","326","10.1107/S0108768198016759","","","0.75","xray_vertical_wiggler","","0.00956","0.00956","","0.01098","0.01098","","","","1.403","1.403","1.403","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002986","23.048","0.007","34.383","0.006","11.992","0.006","90","","90","","90","","9503","6","175","","175","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","D20P","1:1 complex of (R)-2,3:4,5-bis[1,2-(3-phenylnaphtho)]-1,6,9,12,15,18-hexaoxacycloeicosa-2,4- diene with phenylglycinium methyl ester perchlorate","","- C51 H52 Cl N O13 -","- C51 H52 Cl N O13 -","- C408 H416 Cl8 N8 O104 -","8","2","FR0005","Cram, Donald J.; de Graaff, R. A. G.; Knobler, Carolyn B.; Lingenfelter, David S.; Maverick, Emily F.; Trueblood, Kenneth N.","Chiral recognition between host and guest: a binaphthyl-18-crown-6 host with <small>D</small>-phenylglycinium methyl ester perchlorate guest. A difficult structure solved with <i>CRUNCH</i>","Acta Crystallographica Section B","1999","55","3","432","440","10.1107/S0108768198013524","","","1.5418","CuKα","","0.0896","0.0793","","0.2247","0.2112","","","","1.003","1.01","1.01","","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2002990","9.369","0.002","5.563","0.001","13.626","0.003","90","","92.36","0.03","90","","709.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-methyl-5-nitroaniline","","- C7 H8 N2 O2 -","- C7 H8 N2 O2 -","- C28 H32 N8 O8 -","4","1","HA0171","Ellena, Javier; Goeta, Andrés E.; Howard, Judith A. K.; Wilson, Chick C.; Autino, Juan C.; Punte, Graciela","Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K","Acta Crystallographica, Section B: Structural Science","1999","55","2","209","215","10.1107/S0108768198010349","","neutron","","neutron","","0.0669","0.0669","","0.1544","0.1544","","","","1.137","1.137","1.137","","","","","has coordinates","208974","2020-10-21","18:00:00",""
"2002991","5.289","0.0001","12.6877","0.0001","11.4872","0.0001","90","","95.8136","0.0005","90","","766.887","0.017","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-leucyl-L-valine methanol (1:1)","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C24 H52 N4 O8 -","2","1","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.1003","0.0656","","0.179","0.1584","","","","0.985","1.064","1.064","","","","","has coordinates,has disorder,has Fobs","208976","2020-10-21","18:00:00",""
"2002992","11.0112","0.0001","23.5186","0.0001","12.2636","0.0001","90","","90.0121","0.0008","90","","3175.88","0.04","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-leucyl-L-valine ethanol (1:1)","","- C13 H28 N2 O4 -","- C13 H28 N2 O4 -","- C104 H224 N16 O32 -","8","4","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.1004","0.0645","","0.1441","0.1249","","","","1.072","1.088","1.088","","","","","has coordinates,has Fobs","208976","2020-10-21","18:00:00",""
"2002993","5.1709","0.0001","14.6136","0.0002","22.423","0.0004","90","","90","","90","","1694.4","0.05","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-leucyl-L-valine 2-propanol (1:1)","","- C14 H30 N2 O4 -","- C14 H30 N2 O4 -","- C56 H120 N8 O16 -","4","1","HA0173","Görbitz, Carl Henrik; Torgersen, Eirin","Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine","Acta Crystallographica, Section B: Structural Science","1999","55","1","104","113","10.1107/S0108768198010192","","","0.71073","MoKα","","0.0796","0.0559","","0.1358","0.1225","","","","1.106","1.14","1.14","","","","","has coordinates,has disorder,has Fobs","208976","2020-10-21","18:00:00",""
"2002994","6.585","","9.038","","15.205","","94.9","","95.74","","110","","839.138","","200","2","200","2","","","","","","","","4","P -1","-P 1","2","beta-co-(BEDT-TTF)2I3","beta-co-(bis(ethylenedithio)tetrathiafulvalene)2 triiodide","","- C10 H8 I1.5 S8 -","- C10 H8 I1.479 S8 -","- C20 H16 I2.958 S16 -","2","1","HA0183","Madsen, Dennis; Burghammer, Manfred; Fiedler, Stefan; Muller, Harald","The single-crystal structure of the organic superconductor β~CO~-(BEDT-TTF)~2~I~3~ from a powder grain","Acta Crystallographica Section B","1999","55","4","601","606","10.1107/S0108768199003468","","","0.6887","Synchrotron","","0.0462","0.0371","","","","0.0812","","","","","","1.076","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2003000","8.075","0.002","8.871","0.002","11.606","0.002","72.69","0.03","80.07","0.03","71.84","0.03","751.3","0.3","153","2","153","2","","","","","","","","3","P 1","P 1","1","Emycin_E","","","- C19 H18 O4 -","- C19 H18 O4 -","- C38 H36 O8 -","2","2","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0779","0.0526","","","","0.1178","","","","","","1.033","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003001","7.796","0.002","7.914","0.002","22.243","0.002","90","","92.12","0.02","90","","1371.4","0.5","153","2","153","2","","","","","","","","4","P 1 21 1","P 2yb","4","Di-o-brominebenzoyl-Emycin_F","","","- C33 H24 Br2 O6 -","- C33 H24 Br2 O6 -","- C66 H48 Br4 O12 -","2","1","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0552","0.0418","","","","0.0966","","","","","","1.029","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003002","8.279","0.002","11.539","0.003","11.962","0.003","101.32","0.02","110.25","0.02","92.76","0.02","1042.9","0.5","153","2","153","2","","","","","","","","4","P 1","P 1","1","O-brominebenzoyl-Emycin_D","","","- C26 H19 Br O5 -","- C26 H19 Br O5 -","- C52 H38 Br2 O10 -","2","2","JZ0006","Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.","Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers","Acta Crystallographica Section B","1999","55","4","607","616","10.1107/S0108768199003948","","","0.71073","MoKα","","0.0334","0.0307","","","","0.0892","","","","","","1.298","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003008","10.386","0.001","10.386","0.001","11.742","0.002","90","","90","","90","","1266.6","0.4","","","9","1","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.5603","AgKα","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003009","10.42","0.004","10.42","0.004","11.784","0.008","90","","90","","90","","1279","1","","","28","5","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.394","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003010","10.42","0.004","10.42","0.004","11.784","0.008","90","","90","","90","","1279","1","","","28","5","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.394","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003011","10.386","0.001","10.386","0.001","11.742","0.002","90","","90","","90","","1266.6","0.4","","","","","","","","","","","","5","P 42 21 2","P 4n 2n","","","","","- C8 H24 P4 S8 Th -","- C8 H24 P4 S8 Th -","- C16 H48 P8 S16 Th2 -","2","0.25","","Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.","Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures","Acta Crystallographica, Section B: Structural Science","1999","55","3","363","374","10.1107/s0108768198010398","","","0.5603","AgKα","","","","","","","","","","","","","","","","","has coordinates","249482","2020-10-21","18:00:00",""
"2003012","12.646","0.001","12.646","0.001","3.9551","0.0002","90","","90","","90","","632.5","","790","","","","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- K Nb5 O15 Pb2 -","- K Nb5 O15 Pb3.1 -","- K2 Nb10 O30 Pb6.2 -","2","0.125","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","","1.39217","CuKβ","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003013","12.646","0.001","12.646","0.001","3.9551","0.0002","90","","90","","90","","632.5","","790","","","","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- K Nb5 O15 Pb2 -","- K Nb5 O15 Pb3.1 -","- K2 Nb10 O30 Pb6.2 -","2","0.125","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","neutron","1.985","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003014","17.779","0.002","18.015","0.002","3.9209","0.0004","90","","90","","90","","1255.82","","294","","","","","","","","","","","4","C m 2 m","C -2 -2","38","","","","- K Nb5 O15 Pb2 -","- K2 Nb5 O15 Pb4 -","- K8 Nb20 O60 Pb16 -","4","0.5","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","neutron","1.985","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003015","17.756","0.001","18.019","0.001","3.9141","0.0002","90","","90","","90","","1252.3","","81","","","","","","","","","","","4","C m 2 m","C -2 -2","38","","","","- K Nb5 O15 Pb2 -","- K2 Nb5 O15 Pb4 -","- K8 Nb20 O60 Pb16 -","4","0.5","","Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean","Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~","Acta Crystallographica Section B","1999","55","4","459","466","10.1107/S0108768198017984","","","1.39217","CuKβ","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003030","4.0246","0.0005","15.5147","0.0005","9.1453","0.0009","90","","101.23","0.01","90","","560.1","0.09","295","3","295","3","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","5,10-dimethyl-4,9-diazapyrene","","- C16 H12 N2 -","- C16 H12 N2 -","- C32 H24 N4 -","2","0.5","NA0085","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Piantanida, Ivo","Crystal and molecular structures of diazapyrenes and a study of π···π interactions","Acta Crystallographica Section B","1999","55","1","55","69","10.1107/S0108768198006557","","","1.54184","CuKα","","0.2272","0.0425","","0.4272","0.1281","","","","0.629","0.66","0.66","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003031","12.4968","0.0003","11.4751","0.0004","3.9615","0.0003","90","","96.8","0.01","90","","564.09","0.05","295","2","295","3","","","","","","","","3","C 1 2/m 1","-C 2y","12","","2,7-dimethyl-4,9-diazapyrene","","- C16 H12 N2 -","- C13 H11 N2 -","- C26 H22 N4 -","2","0.25","NA0085","Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Piantanida, Ivo","Crystal and molecular structures of diazapyrenes and a study of π···π interactions","Acta Crystallographica Section B","1999","55","1","55","69","10.1107/S0108768198006557","","","1.54184","CuKα","","0.061","0.0405","","0.138","0.1237","","","","0.896","1.055","1.055","","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2003033","5.4514","0.0008","11.945","0.001","40.482","0.003","84.662","0.007","86.97","0.01","79.77","0.01","2581.1","0.5","243","","243","","","","","","","","","3","P -1","-P 1","2","tripalmitin","1,2,3-trihexadecanoyl-glycerol","","- C51 H98 O6 -","- C51 H98 O6 -","- C102 H196 O12 -","2","1","NA0087","A.J. van Langevelde","Structure of mono-acid even-numbered β-triacylglycerols","Acta Crystallographica Section B","1999","55","1","114","122","10.1107/S0108768198009392","","","1.5418","CuKα","","0.153","0.078","","0.1","0.071","","","","0.695","0.803","0.803","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003051","3.877","0.004","15.6","0.01","9.375","0.006","90","","98.45","0.07","90","","560.9","0.8","150","","150","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","OA0014","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental charge density and electrostatic potential in nicotinamide","Acta Crystallographica Section B","1999","55","1","78","84","10.1107/S0108768198007848","","","0.71073","MoKα","","","0.054","","","0.056","","","","","0.29","0.29","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003052","3.975","0.005","15.632","0.008","9.422","0.004","90","","99.03","0.07","90","","578.2","","295","","295","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental Charge Density and Electrostatic Potential in Nicotinamide","Acta Crystallographica, Section B","1999","55","","78","84","","","","0.71073","MoKα","","","0.057","","","0.066","","","","","0.4","0.4","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003053","3.975","0.005","15.632","0.008","9.422","0.004","90","","99.03","0.07","90","","578.2","","295","","295","","","","","","","","","4","P 1 21/c 1","","","nicotinamide","","","- C6 H6 N2 O -","- C3 H3 N O0.5 -","- C12 H12 N4 O2 -","4","1","","Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata","Experimental Charge Density and Electrostatic Potential in Nicotinamide","Acta Crystallographica, Section B","1999","55","","78","84","","","neutron","1.005","neutron","","","0.06","","","0.068","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003054","10.125","0.003","11.133","0.002","15.014","0.002","73.78","0.01","71.68","0.01","68.87","0.02","1472","0.6","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H40 Co K N12 O4 -","- C18 H40 Co K N12 O4 -","- C36 H80 Co2 K2 N24 O8 -","2","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.0964","0.0592","","0.0745","0.0667","","","","","1.38","1.38","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003055","10.675","0.002","10.516","0.002","21.051","0.004","90","","91.89","0.03","90","","2361.9","0.8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 Co K N10 -","- C18 H30 Co K N10 -","- C72 H120 Co4 K4 N40 -","4","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.107","0.0489","","0.0625","0.0582","","","","","1.62","1.62","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003056","7.635","0.002","8.202","0.005","9.442","0.003","109.08","0.01","103.46","0.01","107.03","0.01","497.7","0.4","293","2","293","2","","","","","","","","5","P 1","P 1","1","","","","- C14 H27 Co N10 O2 -","- C14 H22 Co N10 O2 -","- C14 H22 Co N10 O2 -","1","1","OA0016","Steve C.F. Au-Yeung","Crystal structures of [18]aneN~6~H~2~K[Co(CN)~6~].4H~2~O, [16]aneN~4~H~2~K[Co(CN)~6~] and [12]aneN~4~H~3~[Co(CN)~6~].2H~2~O. Insight into the electrostatic and hydrogen-bonding interaction in self-assembling supercomplexes","Acta Crystallographica Section B","1999","55","3","389","395","10.1107/S0108768198014281","","","0.71073","MoKα","","0.0802","0.0614","","0.082","0.0741","","","","","1.37","1.37","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003057","8.507","0.003","10.613","0.004","12.457","0.003","80.05","0.03","71.38","0.02","76.69","0.03","1031.2","0.6","295","","295","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H21 O6 P -","- C26 H24 O6 P -","- C52 H48 O12 P2 -","2","1","OA0018","Cho, Ching-Sheng; Dr Liau, Wen-Bin; Dr Chen, Leo-Wang","Single-crystal structure analysis of a novel aryl phosphinate diglycidyl ether","Acta Crystallographica Section B","1999","55","4","525","529","10.1107/S010876819900018X","","","0.71073","MolybdenumKα","","0.063","0.063","","0.057","0.057","","","","","1.48","1.48","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003058","20.0097","0.0013","15.249","0.002","10.4168","0.0018","90","","90","","90","","3178.5","0.7","296","2","296","","","","","","","","","5","P b c a","-P 2ac 2ab","61","F-TEMPO","4-(4-fluorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 F N2 O -","- C16 H22 F N2 O -","- C128 H176 F8 N16 O8 -","8","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.103","0.0425","","","","0.1397","","","","","","0.989","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003059","10.98","0.004","38.914","0.004","8.358","0.004","90","","103.88","0.03","90","","3467","2","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","I-TEMPO(b)","4-(4-iodophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 I N2 O -","- C16 H22 I N2 O -","- C128 H176 I8 N16 O8 -","8","2","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0766","0.037","","","","0.107","","","","","","1.029","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003060","7.977","0.006","20.158","0.007","11.383","0.009","90","","125.95","0.06","90","","1482","2","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Py-TEMPO","4-(4-pyridyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C15 H22 N3 O -","- C15 H22 N3 O -","- C60 H88 N12 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0621","0.0407","","","","0.1204","","","","","","1.001","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003061","14.035","0.003","22.964","0.003","10.71","0.002","90","","90","","90","","3451.8","1.1","295","","295","","","","","","","","","5","P b c a","-P 2ac 2ab","61","3,5-diCl-TEMPO","4-(3,5-dichlorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H21 Cl2 N2 O -","- C16 H21 Cl2 N2 O -","- C128 H168 Cl16 N16 O8 -","8","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1287","0.0491","","","","0.1233","","","","","","0.996","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003062","5.8845","0.0019","24.417","0.002","11.397","0.002","90","","104.09","0.02","90","","1588.3","0.6","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Cl-TEMPO","4-(4-chlorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 Cl N2 O -","- C16 H22 Cl N2 O -","- C64 H88 Cl4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.0798","0.0399","","","","0.1186","","","","","","0.993","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003063","7.541","0.001","20.848","0.003","10.591","0.001","90","","91.56","0.01","90","","1664.4","0.4","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Br-TEMPO","4-(4-bromophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 Br N2 O -","- C16 H22 Br N2 O -","- C64 H88 Br4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1421","0.0462","","","","0.0982","","","","","","0.97","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003064","5.889","0.004","25.851","0.003","11.322","0.003","90","","105.27","0.03","90","","1662.8","1.3","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","I-TEMPO(a)","4-(4-iodophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H22 I N2 O -","- C16 H22 I N2 O -","- C64 H88 I4 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.071","0.0329","","","","0.0945","","","","","","0.992","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003065","5.955","0.001","28.488","0.005","11.796","0.002","90","","106.72","0.02","90","","1916.5","0.6","296","","296","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","biPh-TEMPO","4-(biphenyl-4-yl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C22 H27 N2 O -","- C22 H27 N2 O -","- C88 H108 N8 O4 -","4","1","OA0019","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds","Acta Crystallographica, Section B: Structural Science","1999","55","2","231","245","10.1107/S0108768198012786","","","0.71073","MoKα","","0.1175","0.0624","","","","0.1817","","","","","","0.981","","","","has coordinates,has Fobs","208977","2020-10-21","18:00:00",""
"2003066","12.0062","0.0005","12.0062","0.0005","12.0062","0.0005","90","","90","","90","","1730.68","0.12","296","","","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Al5 O12 Y3 -","- Al5 O12 Y3 -","- Al40 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.029","","","0.026","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003067","12.0432","0.0007","12.0432","0.0007","12.0432","0.0007","90","","90","","90","","1746.73","0.18","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al4 Ga O12 Y3 -","- Al4.002 Ga0.998 O12 Y3 -","- Al32.016 Ga7.984 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.022","","","0.016","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003068","12.0926","0.0009","12.0926","0.0009","12.0926","0.0009","90","","90","","90","","1768.3","0.2","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al3 Ga2 O12 Y3 -","- Al2.999 Ga2.001 O12 Y3 -","- Al23.992 Ga16.008 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.018","","","0.017","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003069","12.1552","0.0006","12.1552","0.0006","12.1552","0.0006","90","","90","","90","","1795.92","0.15","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al2 Ga3 O12 Y3 -","- Al2.001 Ga2.999 O12 Y3 -","- Al16.008 Ga23.992 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.018","","","0.013","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003070","12.2123","0.0008","12.2123","0.0008","12.2123","0.0008","90","","90","","90","","1821.3","0.2","296","","","","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","","","","- Al Ga4 O12 Y3 -","- Al0.999 Ga4.001 O12 Y3 -","- Al7.992 Ga32.008 O96 Y24 -","8","0.0833333","OH0057","Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.","Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions","Acta Crystallographica Section B","1999","55","3","266","272","10.1107/S0108768198012567","","","0.71069","MoKα","","","0.014","","","0.009","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003075","12.94","0.003","18.06","0.002","22.544","0.011","90","","96.29","0.02","90","","5237","3","132","2","132","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Tetrakis(2,2'-bipyridine)bis(mu-oxo)dimanganese(3+) hexanitratocerate(3-) pentahydrate","","- C40 H42 Ce Mn2 N14 O25 -","- C40 H42 Ce Mn2 N14 O25 -","- C160 H168 Ce4 Mn8 N56 O100 -","4","0.5","OS0004","D. Ramalakshmi; M. V. Rajasekharan","Crystallographic disorder in mixed-valent dioxo-bridged Mn^III,IV^ complexes. [Mn~2~O~2~(bpy)~4~][Ce(NO~3~)~6~].5H~2~O","Acta Crystallographica Section B","1999","55","2","186","191","10.1107/S0108768198011586","","","0.71073","MoKα","","0.0539","0.0358","","0.0947","0.0783","","","","1.105","1.136","1.136","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003076","34.005","0.003","7.6024","0.0004","6.6358","0.0005","90.086","0.006","109.127","0.006","90.043","0.006","1620.8","0.2","293","","293","","","","","","","","","3","C 1","C 1","1","","bismuth tantalum oxide","","- Bi7 O18 Ta3 -","- Bi7 O18 Ta3 -","- Bi28 O72 Ta12 -","4","","OS0006","Ling, C. D.; Schmid, S.; Withers, R. L.; Thompson, J. G.; Ishizawa, N.; Kishimoto, S","Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~","Acta Crystallographica Section B","1999","55","2","157","164","10.1107/S0108768198011148","","","0.958","synchrotron","","0.05","0.0386","","","0.0337","","","","","1.249","1.249","","","","","has coordinates","209123","2020-10-21","18:00:00",""
"2003077","34.0084","0.0009","7.6069","0.0002","6.63644","0.00017","90","","109.238","0.0011","90","","1620.97","0.07","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","bismuth tantalum oxide","","- Bi7 O18 Ta3 -","- Bi7 O18 Ta3 -","- Bi28 O72 Ta12 -","4","0.5","OS0006","Ling, C. D.; Schmid, S.; Withers, R. L.; Thompson, J. G.; Ishizawa, N.; Kishimoto, S","Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~","Acta Crystallographica Section B","1999","55","2","157","164","10.1107/S0108768198011148","","neutron","","neutron","","","","","","","","","","5.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003078","12.934","0.003","14.748","0.003","15.858","0.003","90","","90","","90","","3024.9","1.1","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium iodide","","- C19 H9 I O3 -","- C19 H9 I O3 -","- C152 H72 I8 O24 -","8","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0496","0.0438","","","","0.1104","","","","","","1.196","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003079","12.817","0.003","15.196","0.003","15.396","0.003","90","","90","","90","","2998.6","1.1","120","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium tetrafluoroborate","","- C19 H9 B F4 O3 -","- C19 H9 B F4 O3 -","- C152 H72 B8 F32 O24 -","8","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.059","0.0437","","","","0.1239","","","","","","1.031","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003080","13.55","0.003","15.807","0.003","32.201","0.006","90","","90","","90","","6897","2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluoroarsenate","","- C19 H9 As F6 O3 -","- C19 H9 As F6 O3 -","- C304 H144 As16 F96 O48 -","16","2","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0967","0.0572","","","","0.1779","","","","","","1.068","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003081","12.946","0.002","12.946","0.002","16.806","0.003","90","","90","","120","","2439.3","0.7","120","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0336","0.0261","","","","0.0819","","","","","","1.047","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003082","6.496","0.0013","7.653","0.0015","33.039","0.007","90","","91.95","0.03","90","","1641.5","0.6","120","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium nitratehydrogennitrate","","- C19 H10 N2 O9 -","- C19 H10 N2 O9 -","- C76 H40 N8 O36 -","4","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0852","0.0425","","","","0.1134","","","","","","1.002","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003083","15.771","0.003","15.473","0.003","15.332","0.003","90","","115.7","0.03","90","","3371.3","1.4","120","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium trifluoromethanesulphonate","","- C20 H9 F3 O6 S -","- C20 H9 F3 O6 S -","- C160 H72 F24 O48 S8 -","8","2","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0394","0.0315","","","","0.0889","","","","","","1.022","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003084","18.205","0.004","13.54","0.003","18.679","0.004","90","","97.93","0.03","90","","4560.3","1.8","120","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate","","- C38 H18 Cl14 Mo6 O6 -","- C38 H18 Cl14 Mo6 O6 -","- C152 H72 Cl56 Mo24 O24 -","4","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0288","0.0221","","","","0.0563","","","","","","1.094","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003085","8.63","0.0017","8.968","0.0018","9.876","0.002","97.91","0.03","102.37","0.03","108.61","0.03","689.8","0.3","120","2","293","2","","","","","","","","4","P -1","-P 1","2","","Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) dithionate","","- C38 H18 O12 S2 -","- C38 H18 O12 S2 -","- C38 H18 O12 S2 -","1","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0375","0.0323","","","","0.0923","","","","","","1.024","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003086","12.085","0.002","11.347","0.002","22.93","0.005","90","","102.87","0.03","90","","3065.4","1.1","120","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium hexafluorophosphate acetonitrile","","- C33 H36 F6 N O3 P -","- C33 H36.009 F6 N O3 P -","- C132 H144.036 F24 N4 O12 P4 -","4","1","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0484","0.0364","","","","0.0997","","","","","","1.043","","","","has coordinates,has disorder","208975","2020-10-21","18:00:00",""
"2003087","17.157","0.003","11.13","0.002","18.456","0.004","90","","96.4","0.03","90","","3502.3","1.2","120","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro- dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate","","- C62 H66 Cl14 Mo6 O6 -","- C62 H66 Cl14 Mo6 O6 -","- C124 H132 Cl28 Mo12 O12 -","2","0.5","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0294","0.0234","","","","0.0582","","","","","","1.097","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2003088","12.964","0.002","12.964","0.002","16.813","0.003","90","","90","","120","","2447.1","0.7","160","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0462","0.031","","","","0.0902","","","","","","1.036","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003089","12.997","0.002","12.997","0.002","16.843","0.003","90","","90","","120","","2464","0.7","198","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0585","0.0333","","","","0.0988","","","","","","1.06","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003090","13.015","0.002","13.015","0.002","16.859","0.003","90","","90","","120","","2473.2","0.7","220","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0593","0.0325","","","","0.0993","","","","","","1.022","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003091","13.04","0.002","13.04","0.002","16.884","0.003","90","","90","","120","","2486.3","0.7","243","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0638","0.0296","","","","0.0953","","","","","","0.948","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003092","13.067","0.002","13.067","0.002","16.91","0.003","90","","90","","120","","2500.5","0.7","268","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0758","0.0371","","","","0.1124","","","","","","1.067","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003093","13.094","0.002","13.094","0.002","16.937","0.003","90","","90","","120","","2514.8","0.7","293","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0851","0.0344","","","","0.1106","","","","","","1.001","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003094","13.111","0.002","13.111","0.002","16.953","0.003","90","","90","","120","","2523.8","0.7","313","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.0863","0.0363","","","","0.1095","","","","","","1.054","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003095","13.131","0.002","13.131","0.002","16.97","0.003","90","","90","","120","","2534","0.7","338","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.1019","0.0365","","","","0.1137","","","","","","1.049","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003096","13.181","0.002","13.181","0.002","17.025","0.003","90","","90","","120","","2561.6","0.7","373","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium hexafluorophosphate","","- C19 H9 F6 O3 P -","- C19 H9 F6 O3 P -","- C114 H54 F36 O18 P6 -","6","0.166667","OS0007","Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal","The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions","Acta Crystallographica, Section B: Structural Science","1999","55","3","410","423","10.1107/S0108768198016140","","","0.71073","MoKα","","0.1208","0.042","","","","0.1276","","","","","","1.093","","","","has coordinates","208975","2020-10-21","18:00:00",""
"2003097","9.567","0.001","9.567","0.001","20.754","0.002","90","","90","","120","","1645.1","0.3","293","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca15 I O37 P9 -","- Ca15 I1.048 O36.98 P9 -","- Ca30 I2.096 O73.96 P18 -","2","0.166667","OS0009","Alberius Henning, Peter; Lidin, Sven; Petříček, Vačlav","Iodo-oxyapatite, the first example from a new class of modulated apatites","Acta Crystallographica Section B","1999","55","2","165","169","10.1107/S0108768198012312","","","0.7107","MoKα","","0.0937","0.0452","","0.0545","0.0459","","","","1.01","1.29","1.29","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003098","9.8944","0.0002","4.7425","0.0001","12.9045","0.0002","90","","93.374","0.001","90","","604.48","0.02","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Alanine","","- C9 H20 N2 O4 -","- C9 H20 N2 O4 -","- C18 H40 N4 O8 -","2","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0885","0.0612","","0.1697","0.1548","","","","1.004","1.084","1.084","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003099","26.9873","0.0006","4.7471","0.0001","9.9652","0.0002","90","","94.546","0.001","90","","1272.64","0.05","170","2","170","2","","","","","","","","4","C 1 2 1","C 2y","5","","L-Isoleucine:D-aminobutyric acid","","- C10 H22 N2 O4 -","- C10 H22 N2 O4 -","- C40 H88 N8 O16 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0428","0.0385","","0.1043","0.0995","","","","1.085","1.073","1.073","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003100","29.0557","0.0007","4.7551","0.0001","9.9398","0.0002","90","","101.358","0.001","90","","1346.42","0.05","150","2","150","2","","","","","","","","4","C 1 2 1","C 2y","5","","L-Isoleucine:D-Norvaline","","- C11 H24 N2 O4 -","- C11 H24 N2 O4 -","- C44 H96 N8 O16 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0364","0.0349","","0.0971","0.0946","","","","1.093","1.079","1.079","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003101","10.012","0.002","4.7227","0.0009","30.335","0.006","90","","98.38","0.03","90","","1419","0.5","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Norleucine","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C48 H104 N8 O16 -","4","2","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0621","0.0482","","0.1183","0.1109","","","","1.119","1.143","1.143","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003102","31.7681","0.0003","4.717","0.0001","10.0043","0.0001","90","","105.914","0.001","90","","1441.69","0.04","150","2","150","2","","","","","","","","5","C 1 2 1","C 2y","5","","L-Isoleucine:D-Methionine","","- C11 H24 N2 O4 S -","- C11 H24 N2 O4 S -","- C44 H96 N8 O16 S4 -","4","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0606","0.0419","","0.1028","0.0931","","","","1.075","1.088","1.088","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003103","5.2528","0.0001","23.9809","0.0006","5.42","0.0001","90","","110.42","0.001","90","","639.84","0.02","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","L-Isoleucine:D-Valine","","- C11 H24 N2 O4 -","- C11 H24 N2 O4 -","- C22 H48 N4 O8 -","2","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0532","0.0458","","0.1114","0.1066","","","","1.14","1.145","1.145","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003104","5.1933","0.0003","5.4064","0.0003","13.6968","0.0007","91.516","0.002","98.603","0.002","110.376","0.002","355.16","0.03","150","2","150","2","","","","","","","","4","P 1","P 1","1","","L-Isoleucine:D-Leucine","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","1","1","OS0011","Dalhus, Bjørn; Görbitz, Carl Henrik","Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series","Acta Crystallographica Section B","1999","55","3","424","431","10.1107/S0108768198013494","","","0.71073","MoKα","","0.0665","0.0526","","0.134","0.1181","","","","1.119","1.059","1.059","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003105","8.71083","0.00004","8.71083","","17.32202","0.0001","90","","90","","90","","1314.37","0.01","293","","293","","","","","","","","","3","I 4/m","-I 4","87","","bismuth tungsten oxide","","- Bi14 O24 W -","- Bi14 O24 W -","- Bi28 O48 W2 -","2","0.125","OS0017","Ling, C. D.; Withers, R. L.; Thompson, J. G.; Schmid, S.","Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder diffraction data","Acta Crystallographica Section B","1999","55","3","306","312","10.1107/S0108768198014086","","neutron","","neutron","","","","","","","","","","2.71","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003106","8.70839","0.00004","8.70839","","17.31634","0.00014","90","","90","","90","","1313.2","0.012","293","","293","","","","","","","","","3","I 4/m","-I 4","87","","bismuth tungsten oxide","","- Bi14 Mo O24 -","- Bi14 Mo O24 -","- Bi28 Mo2 O48 -","2","0.125","OS0017","Ling, C. D.; Withers, R. L.; Thompson, J. G.; Schmid, S.","Structures of Bi~14~WO~24~ and Bi~14~MoO~24~ from neutron powder diffraction data","Acta Crystallographica Section B","1999","55","3","306","312","10.1107/S0108768198014086","","neutron","","neutron","","","","","","","","","","2.59","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003109","14.7711","0.0005","14.7711","0.0005","3.82206","0.00006","90","","90","","120","","722.19","0.04","293","","","","","","","","","","","3","R 3 m :H","R 3 -2""","160","","","","- C10 H15 Li -","- C7.998 Li -","- C23.994 Li3 -","3","0.166667","SE0236","Robert E. Dinnebier","Disorder determined by high-resolution powder diffraction: structure of pentamethylcyclopentadienyllithium","Acta Crystallographica Section B","1999","55","1","35","44","10.1107/S0108768198007009","","","0.84979","synchrotron","","","","","","","","","","","","","","","","","has coordinates","208817","2020-10-21","18:00:00",""
"2003110","5.8907","0.0007","26.071","0.002","11.8868","0.0011","90","","106.118","0.009","90","","1753.8","0.3","258","1","258","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1:1 adduct of hexamethylenetetramine and azelaic acid","","","- C15 H28 N4 O4 -","- C15 H28 N4 O4 -","- C60 H112 N16 O16 -","4","1","SE0259","Marc Hostettler; Henrik Birkedal; Manual Gardon; Gervais Chapuis; Dieter Schwarzenbach; Michel Bonin","Phase-transition-induced twinning in the 1:1 adduct of hexamethylenetetramine and azelaic acid","Acta Crystallographica Section B","1999","55","3","448","458","10.1107/S0108768198017200","","","0.71073","MoKα","","0.0469","0.0469","","","","0.1364","","","","","","1.15","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003112","5.589","0.0005","5.589","0.0005","4.6947","0.0004","90","","90","","90","","146.65","0.02","148","","","","","","","","","","","4","P -4 21 m","P -4 2ab","","","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","SH0102","Zavodnik, Valery; Stash, Adam; Tsirelson, Vladimir; de Vries, Roelof; Feil, Dirk","Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results","Acta Crystallographica Section B","1999","55","1","45","54","10.1107/S0108768198005746","","","0.7069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003124","5.5887","0.0005","7.7619","0.0005","5.4489","0.0005","90","0.007","90","0.007","90","0.007","236.37","0.03","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Fe Nd O3 -","- Fe Nd O3 -","- Fe4 Nd4 O12 -","4","0.5","SH0113","Streltsov, V. A.; Ishizawa, N.","Synchrotron X-ray study of the electron density in <i>R</i>FeO~3~ (<i>R</i> = Nd, Dy)","Acta Crystallographica Section B","1999","55","1","1","7","10.1107/S0108768198005400","","","0.84","xray_vertical_wiggler","","0.03","0.029","","0.033","0.033","","","","2.491","2.509","2.509","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003125","5.5957","0.0008","7.629","0.0009","5.3009","0.0011","90","0.012","90","0.012","90","0.012","226.29","0.06","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Dy Fe O3 -","- Dy Fe O3 -","- Dy4 Fe4 O12 -","4","0.5","SH0113","Streltsov, V. A.; Ishizawa, N.","Synchrotron X-ray study of the electron density in <i>R</i>FeO~3~ (<i>R</i> = Nd, Dy)","Acta Crystallographica Section B","1999","55","1","1","7","10.1107/S0108768198005400","","","0.84","xray_vertical_wiggler","","0.038","0.038","","0.04","0.04","","","","3.263","3.263","3.263","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003129","9.462","0.001","8.392","0.001","5.221","0.001","90","","110.18","0.01","90","","389.12","0.1","293","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Al Li O6 Si2 -","- Al Li O6 Si2 -","- Al4 Li4 O24 Si8 -","4","0.5","SH0121","Kuntzinger, Sandrine; Ghermani, Nour Eddine","Electron density distribution and Madelung potential in α-spodumene, LiAl(SiO~3~)~2~, from two-wavelength high-resolution X-ray diffraction data","Acta Crystallographica Section B","1999","55","3","273","284","10.1107/S0108768198013536","","","0.7107","MoKα","","","0.0137","","","","0.0145","","","","","","0.97","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003130","9.456","0.001","8.386","0.001","5.216","0.001","90","","110.13","0.01","90","","388.35","0.1","293","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Al Li O6 Si2 -","- Al Li O6 Si2 -","- Al4 Li4 O24 Si8 -","4","0.5","SH0121","Kuntzinger, Sandrine; Ghermani, Nour Eddine","Electron density distribution and Madelung potential in α-spodumene, LiAl(SiO~3~)~2~, from two-wavelength high-resolution X-ray diffraction data","Acta Crystallographica Section B","1999","55","3","273","284","10.1107/S0108768198013536","","","0.5608","AgKα","","","0.0155","","","","0.0151","","","","","","0.84","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003131","5.79095","0.00008","5.8221","0.00007","8.20358","0.00012","90","","90.1262","0.0011","90","","276.59","","","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb0.5 O3 Sr Yb0.5 -","- Nb O6 Sr2 Yb -","- Nb2 O12 Sr4 Yb2 -","2","0.5","SH0123","Yang, Jae Ho; Choo, Woong Kil; Lee, Jin Ho; Lee, Chang Hee","The Crystal Structure of B-site Ordered Complex Perovskite SrYb~0.5~Nb~0.5~O~3~","Acta Crystallographica, Section B","1999","55","2","348","354","10.1107/S0108768198018333","","x-ray","1.54056","CuKα","","","","","","","","","","3.28","","","","","","","has coordinates","188497","2020-10-21","18:00:00",""
"2003132","5.79095","","5.8221","","8.20358","","90","","90.1262","","90","","276.59","","","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Nb0.5 O3 Sr Yb0.5 -","- Nb O6 Sr2 Yb -","- Nb2 O12 Sr4 Yb2 -","2","0.5","SH0123","Yang, Jae Ho; Choo, Woong Kil; Lee, Jin Ho; Lee, Chang Hee","The Crystal Structure of B-site Ordered Complex Perovskite SrYb~0.5~Nb~0.5~O~3~","Acta Crystallographica, Section B","1999","55","2","348","354","10.1107/S0108768198018333","","neutron","1.8339","","","","","","","","","","","1.7005","","","","","","","has coordinates","188497","2020-10-21","18:00:00",""
"2003133","9.094","0.008","18.143","0.004","12.902","0.003","90","","106.13","0.04","90","","2045","2","173","1","173","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-chloropyridinium trichloromercurate(II)","","- C5 H5 Cl4 Hg N -","- C5 H5 Cl4 Hg N -","- C40 H40 Cl32 Hg8 N8 -","8","2","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.1002","0.0437","","0.0392","","0.0358","","","","","","1.684","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:09",""
"2003134","7.522","0.002","28.046","0.003","9.165","0.002","90","","105.78","0.02","90","","1860.6","0.7","173","1","173","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","tetrakis(3-chloropyridinium) decachlorotrimercurate(II)","","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","- C40 H40 Cl28 Hg6 N8 -","2","0.5","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.0562","0.0357","","0.0388","","0.0375","","","","","","1.95","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:17",""
"2003135","9.907","0.003","13.226","0.002","7.282","0.002","84.41","0.02","74.81","0.02","87.34","0.02","916.2","0.4","173","1","173","1","","","","","","","","5","P -1","-P 1","2","","tetrakis(4-chloropyridinium) decachlorotrimercurate(II)","","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","- C20 H20 Cl14 Hg3 N4 -","1","0.5","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.055","0.0383","","0.0396","","0.0386","","","","","","2.2","","","","has coordinates","288311","2023-12-14","14:19:32",""
"2003136","7.243","0.005","22.145","0.008","12.32","0.003","90","","99.52","0.03","90","","1948.9","1.6","173","1","173","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-chloropyridinium trichloromercurate(II)","","- C5 H5 Cl4 Hg N -","- C5 H5 Cl4 Hg N -","- C40 H40 Cl32 Hg8 N8 -","8","2","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","0.0879","0.0486","","0.0513","","0.0489","","","","","","2.014","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:45",""
"2003137","13.447","0.003","7.534","0.002","9.939","0.002","90","","97.48","0.02","90","","998.3","0.4","173","1","173","1","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(4-chloropyridinium) hexachlorodimercurate(II)","","- C10 H10 Cl8 Hg2 N2 -","- C12 H10 Cl8 Hg2 N4 -","- C24 H20 Cl16 Hg4 N8 -","2","0.25","SH0124","Linden, Anthony; James, Bruce D.; Liesegang, John; Gonis, Nick","Polynuclear chloromercurate(II) systems in their chloropyridinium salts","Acta Crystallographica Section B","1999","55","3","396","409","10.1107/S010876819801550X","","","0.71069","MoKα","","","0.0528","","0.0675","","0.0641","","","0.0653","","","2.187","","","","has coordinates,has Fobs","288311","2023-12-14","14:19:52",""
"2003165","10.191","0.005","17.678","0.008","17.754","0.009","90","","99.42","0.02","90","","3155","3","295","2","295","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H48 Cl2 N6 O8 Zn -","- C44 H104.32 Cl4.002 N12 O17.22 Zn2 -","- C176 H417.28 Cl16.008 N48 O68.88 Zn8 -","4","0.5","TA0004","Haller, Kenneth J.; Rae, A. David; Bygott, Alexia M. T.; Hockless, David C. R.; Ralph, Stephen F.; Geue, Rodney J.; Sargeson, Alan M.","Four-component intergrowth structures of the metal-ion cage complexes <i>fac</i>-(1,5,9,13,20-pentamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosane)<i>M</i>^II^ diperchlorate hydrate, [<i>M</i>(C~22~H~48~N~6~)](ClO~4~)~2~.<i>x</i>H~2~O, <i>M</i> = Ni, Zn","Acta Crystallographica Section B","1999","55","3","380","388","10.1107/S0108768198012968","","","1.5418","CuKα","","0.069","0.054","","0.09","0.083","","","","1.73","1.78","1.78","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003166","10.177","0.001","17.648","0.002","17.605","0.002","90","","99.7","0.01","90","","3116.7","0.6","295","2","295","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H48 Cl2 N6 Ni O8 -","- C26.62 H58.08 Cl2.42 N7.26 Ni1.21 O10.292 -","- C106.48 H232.32 Cl9.68 N29.04 Ni4.84 O41.168 -","4","0.5","TA0004","Haller, Kenneth J.; Rae, A. David; Bygott, Alexia M. T.; Hockless, David C. R.; Ralph, Stephen F.; Geue, Rodney J.; Sargeson, Alan M.","Four-component intergrowth structures of the metal-ion cage complexes <i>fac</i>-(1,5,9,13,20-pentamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosane)<i>M</i>^II^ diperchlorate hydrate, [<i>M</i>(C~22~H~48~N~6~)](ClO~4~)~2~.<i>x</i>H~2~O, <i>M</i> = Ni, Zn","Acta Crystallographica Section B","1999","55","3","380","388","10.1107/S0108768198012968","","","1.5418","CuKα","","0.133","0.074","","0.137","0.121","","","","1.91","2.55","2.55","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2003173","36.394","0.001","7.3674","0.0005","31.006","0.002","90","","90","","90","","8313.6","0.8","293","","293","","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","","calcium_zirconium_tantalum_oxide","","- Ca7 O36 Ta6 Zr7 -","- Ca6.98667 O36 Ta5.94667 Zr7.06667 -","- Ca83.84 O432 Ta71.36 Zr84.8 -","12","0.375","BR0081","Schmid, Siegbert; Thompson, John G.; Withers, Ray L.; Ling, Christopher D.; Ishizawa, Nobuo; Kishimoto, Shunji","The crystal structure of Ca~7~Zr~7~Ta~6~O~36~ refined using synchrotron-radiation data","Acta Crystallographica Section B","1999","55","3","313","320","10.1107/S0108768198014268","","","1.2682","xray","","0.047","0.031","","0.038","0.034","","","","1.379","1.508","1.508","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2105530","13.667","0.004","18.647","0.011","20.188","0.006","90","","90.72","0.02","90","","5144","4","243","2","243","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C58 H64 N2 O12 -","- C57.97 H44 N2 O11.99 -","- C231.88 H176 N8 O47.96 -","4","1","AN0547","Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques","Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)","Acta Crystallographica Section B","1999","55","1","95","103","10.1107/S0108768198009252","","","0.71073","MoKα","","0.2004","0.1273","","0.385","0.3155","","","","1.105","1.363","1.363","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105531","20.341","0.006","11.709","0.003","23.875","0.008","90","","112.39","0.02","90","","5258","3","273","2","273","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C58 H64 N2 O12 -","- C58.06 H42 N2 O12.04 -","- C232.24 H168 N8 O48.16 -","4","1","AN0547","Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques","Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)","Acta Crystallographica Section B","1999","55","1","95","103","10.1107/S0108768198009252","","","0.71073","MoKα","","0.1669","0.1074","","0.3669","0.28","","","","1.073","1.227","1.227","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105532","20.285","0.008","11.608","0.004","23.894","0.006","92.22","0.03","112.32","0.02","87.81","0.03","5199","3","213","2","213","2","","","","","","","","4","P -1","-P 1","2","","","","- C58 H64 N2 O12 -","- C58.11 H48 N2 O12.054 -","- C232.44 H192 N8 O48.216 -","4","2","AN0547","Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques","Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)","Acta Crystallographica Section B","1999","55","1","95","103","10.1107/S0108768198009252","","","0.71073","MoKα","","0.1141","0.0797","","0.2451","0.2086","","","","0.965","1.015","1.015","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105533","6.5533","0.001","4.8848","0.001","10.148","0.002","90","","107.99","0.011","90","","308.97","0.1","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Tetrafluorohydroquinone","2,3,5,6-Tetrafluorohydroquinone","","- C6 H2 F4 O2 -","- C6 H2 F4 O2 -","- C12 H4 F8 O4 -","2","0.5","AN0560","Thalladi, Venkat R.; Weiss, Hans-Christoph; Boese, Roland; Nangia, Ashwini; Desiraju, Gautam R.","A comparative study of the crystal structures of tetrahalogenated hydroquinones and γ-hydroquinone","Acta Crystallographica Section B","1999","55","6","1005","1013","10.1107/S0108768199005911","","","0.71073","MoKα","","0.0559","0.0405","","0.1308","0.1143","","","","1.05","1.08","1.08","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105534","8.8907","0.0002","4.7316","0.0001","11.0612","0.0003","90","","92.167","0.001","90","","464.981","0.019","303","2","303","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Tetrabromohydroquinone","2,3,5,6-Tetrabromohydroquinone","","- C6 H2 Br4 O2 -","- C6 H2 Br4 O2 -","- C12 H4 Br8 O4 -","2","0.5","AN0560","Thalladi, Venkat R.; Weiss, Hans-Christoph; Boese, Roland; Nangia, Ashwini; Desiraju, Gautam R.","A comparative study of the crystal structures of tetrahalogenated hydroquinones and γ-hydroquinone","Acta Crystallographica Section B","1999","55","6","1005","1013","10.1107/S0108768199005911","","","0.71073","MoKα","","0.0843","0.0665","","0.1462","0.1431","","","","0.929","1.16","1.16","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105550","7.1633","0.0007","15.94","0.003","11.137","0.002","90","","98.44","0.01","90","","1257.9","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,5-pentanediammonium tetrachlorocobaltate","","- C5 H16 Cl4 Co N2 -","- C5 H16 Cl4 Co N2 -","- C20 H64 Cl16 Co4 N8 -","4","1","BM0020","Criado, J. J.; Jiménez-Sánchez, A.; Cano, F. H.; Sáez-Puche, R.; Rodríguez-Fernández, E.","Preparation and characterization of tetrachlorocobaltates(II) of α,ω-alkylenediammonium. Magnetic and thermal properties. Crystal structure of [NH~3~(CH~2~)~5~NH~3~]CoCl~4~","Acta Crystallographica Section B","1999","55","6","947","952","10.1107/S0108768199005698","","","1.5418","CuKα","","0.0795","0.0633","","0.1779","0.1674","","","","1.011","1.117","1.117","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105553","8.9311","0.0011","17.127","0.002","6.627","0.0008","90","","111.61","0.002","90","","942.4","0.2","295","","295","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","bis-ethylenediamine nickel hexavanadium tetradecaoxide","","- C4 H16 N4 Ni O14 V6 -","- C4 H16 N4 Ni O14 V6 -","- C8 H32 N8 Ni2 O28 V12 -","2","0.5","BR0079","Zavalij, Peter Y.; Zhang, Fan; Whittingham, M. Stanley","Crystal structure of layered bis(ethylenediamine)nickel hexavanadate as a new representative of the V~6~O~14~ series","Acta Crystallographica Section B","1999","55","6","953","962","10.1107/S0108768199005467","","","0.71073","MoKα","","","0.06","","","0.0637","","","","","1.29","1.29","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105554","17.862","0.002","17.127","0.002","6.627","0.0008","90","","111.61","0.002","90","","1884.9","0.4","","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","bis-ethylenediamine nickel hexavanadium tetradecaoxide","","- C4 H16 N4 Ni O14 V6 -","- C4 H16 N4 Ni O14 V6 -","- C16 H64 N16 Ni4 O56 V24 -","4","1","BR0079","Zavalij, Peter Y.; Zhang, Fan; Whittingham, M. Stanley","Crystal structure of layered bis(ethylenediamine)nickel hexavanadate as a new representative of the V~6~O~14~ series","Acta Crystallographica Section B","1999","55","6","953","962","10.1107/S0108768199005467","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105555","8.368","0.0007","8.368","0.0007","19.13687","0.00004","90","","90","","120","","1160.5","0.14","18","","18","","","","","","","","","3","P 63/m m c","-P 6c 2c","","","lanthanum molybdenum oxide","","- La Mo2 O5 -","- La Mo2 O5 -","- La12 Mo24 O60 -","12","0.5","BR0083","Hibble, Simon J.; Cooper, Steven P.; Patat, Saban; Hannon, Alex C.","Total neutron diffraction: a route to the correct local structure of disordered LaMo~2~O~5~ and its application to the model compound Zn~2~Mo~3~O~8~","Acta Crystallographica Section B","1999","55","5","683","697","10.1107/S0108768199004103","","neutron","","neutron","","0.056","","","0.048","","","","","","","","","","","","has coordinates","281832","2023-03-13","07:47:31",""
"2105556","5.77322","0.00001","5.77322","0.00001","9.91231","0.00004","90","","90","","120","","286.116","0.0014","18","","18","","","","","","","","","3","P 63 m c","P 6c -2c","186","","zinc molybdate","","- Mo3 O8 Zn2 -","- Mo0.5 O1.33333 Zn0.333333 -","- Mo6 O16 Zn4 -","12","1","BR0083","Hibble, Simon J.; Cooper, Steven P.; Patat, Saban; Hannon, Alex. C.","Total neutron diffraction: a route to the correct local structure of disordered LaMo~2~O~5~ and its application to the model compound Zn~2~Mo~3~O~8~","Acta Crystallographica Section B","1999","55","5","683","697","10.1107/S0108768199004103","","neutron","","neutron","","0.058","","","0.047","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105557","8.5194","0.0002","4.7448","0.0001","10.397","0.0003","90","","90.013","0.006","90","","420.276","0.018","298","","298","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","phosphorus oxynitride","","- N O P -","- N O P -","- N12 O12 P12 -","12","1.5","BR0087","Haines, J.; Chateau, C.; Léger, J. M.; Le Sauze, A.; Diot, N.; Marchand, R.; Hull, S.","Crystal structure of moganite-type phosphorus oxynitride: relationship to other twinned-quartz-based structures","Acta Crystallographica Section B","1999","55","5","677","682","10.1107/S010876819900347X","","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105559","7.856","0.008","7.732","0.007","7.827","0.007","90","","99.92","0.04","90","","468.3","0.8","296","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- Cs2 H3 O8 P S -","- Cs2 H3 O8 P S -","- Cs4 H6 O16 P2 S2 -","2","0.5","BS0007","Chisholm, Calum R. I.; Haile, Sossina M.","Structure and thermal behavior of the new superprotonic conductor Cs~2~(HSO~4~)(H~2~PO~4~)","Acta Crystallographica Section B","1999","55","6","937","946","10.1107/S0108768199009921","","","0.7107","MoKα","","0.0399","0.0348","","0.089","","0.0855","","","1.042","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105579","8.771","0.002","13.344","0.005","11.036","0.002","90","","108.314","0.008","90","","1226.2","0.6","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-amino-2-thiazolinium indole-2-carboxylate","","- C12 H13 N3 O2 S -","- C12 H13 N3 O2 S -","- C48 H52 N12 O8 S4 -","4","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.0739","0.0357","","","","0.1011","","","","","","1.002","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105580","11.9723","0.0008","12.5938","0.001","15.063","0.002","90","","90","","90","","2271.2","0.4","298","2","298","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-amino-2-thiazolinium N-methylpyrrole-2-carboxylate","","- C9 H13 N3 O2 S -","- C9 H13 N3 O2 S -","- C72 H104 N24 O16 S8 -","8","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.0854","0.0366","","","","0.1172","","","","","","0.997","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105581","10.182","0.004","11.923","0.002","12.284","0.006","90","","107.23","0.02","90","","1424.4","0.9","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Aminobenzothiazolium indole-2-carboxylate","","- C16 H13 N3 O2 S -","- C16 H13 N3 O2 S -","- C64 H52 N12 O8 S4 -","4","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.1015","0.0511","","","","0.162","","","","","","0.936","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105582","5.5561","0.0009","19.701","0.003","12.143","0.002","90","","100.263","0.008","90","","1307.9","0.4","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-aminobenzothiazolium N-methylpyrrole-2-carboxylate","","- C13 H13 N3 O2 S -","- C13 H13 N3 O2 S -","- C52 H52 N12 O8 S4 -","4","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.0903","0.0381","","","","0.1078","","","","","","0.991","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105583","9.162","0.002","11.121","0.003","12.033","0.002","90","","104.388","0.009","90","","1187.6","0.5","293","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-aminobenzothiazolium thiophene-2-carboxylate","","- C12 H10 N2 O2 S2 -","- C12 H10 N2 O2 S2 -","- C48 H40 N8 O8 S8 -","4","1","HA0177","Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.","Molecular co-crystals of 2-aminothiazole derivatives","Acta Crystallographica Section B","1999","55","5","758","766","10.1107/S0108768199003146","","","0.71073","MoKα","","0.0801","0.0489","","","","0.156","","","","","","1.051","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105584","6.848","0.003","7.54","0.004","11.111","0.005","90","","106.01","0.005","90","","551.5","0.5","100","2","100","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C5 H6 O S -","- C5 H6 O S -","- C20 H24 O4 S4 -","4","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0506","0.0433","","","","0.123","","","","","","1.15","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105585","6.641","0.004","7.109","0.004","11.594","0.005","90","","90","","90","","547.4","0.5","100","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H6 O S -","- C5 H6 O S -","- C20 H24 O4 S4 -","4","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0568","0.0487","","","","0.1425","","","","","","1.07","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105586","7.5941","0.0009","7.8219","0.001","7.9811","0.0009","63.112","0.005","64.66","0.005","89.636","0.005","371.7","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H8 O2 S -","- C7 H8 O2 S -","- C14 H16 O4 S2 -","2","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0446","0.0321","","","","0.0878","","","","","","1.06","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105587","7.516","0.002","8.332","0.002","9.059","0.002","90","","100.19","0.03","90","","558.4","0.2","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H3 N O S -","- C5 H3 N O S -","- C20 H12 N4 O4 S4 -","4","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0284","0.0243","","0.0703","0.0651","","","","1.08","1.09","1.09","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105588","19.513","0.006","8.083","0.002","4.046","0.002","90","","90","","90","","638.1","0.4","223","0.2","223","0.2","","","","","","","","4","P n 21 a","P -2ac -2n","33","","","","- C5 H6 O S2 -","- C5 H6 O S2 -","- C20 H24 O4 S8 -","4","1","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0432","0.0424","","0.0906","0.0901","","","","1.191","1.21","1.21","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105589","10.826","0.002","17.065","0.002","19.19","0.003","90","","91.011","0.012","90","","3544.7","1","223","0.2","223","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 O S -","- C9 H12 O S -","- C144 H192 O16 S16 -","16","4","HA0185","Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.","Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents","Acta Crystallographica Section B","1999","55","6","963","974","10.1107/S0108768199003547","","","0.71073","MoKα","","0.0793","0.0374","","0.1029","0.0935","","","","0.98","1.14","1.14","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105590","24.527","0.006","6.064","0.001","7.457","0.004","90","","100.1","0.02","90","","1091.9","0.7","164","2","164","2","","","","","","","","4","I 1 2/c 1","-I 2yc","15","4,4'-dichlorobenzophenone","4,4'-dichlorobenzophenone","","- C13 H8 Cl2 O -","- C13 H8 Cl2 O -","- C52 H32 Cl8 O4 -","4","0.5","HR0042","Mitkevich, V. V.; Lirtsman, V. G.; Strzhemechny, M. A.; Avdeenko, A. A.; Eremenko, V. V.","Investigation of the structural phase transitions near 190K in 4,4'-dichlorobenzophenone","Acta Crystallographica Section B","1999","55","5","799","806","10.1107/S0108768199005480","","","0.71073","MoKα","","0.0521","0.0399","","0.1449","0.1101","","","","1.194","1.185","1.185","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105592","13.706","0.003","22.8","0.005","30.674","0.006","90","","97.15","0.03","90","","9511","4","133","2","133","2","","","","","","","","4","P 1 21 1","P 2yb","4","","N-tert-butyloxycarbonyl-L-phenylalanyl-L-leucine benzyl ester","","- C27 H36 N2 O5 -","- C27 H36 N2 O5 -","- C378 H504 N28 O70 -","14","7","KA0045","Antolić, S.; Teichert, M.; Sheldrick, G.; Kojić-Prodić, B.; Čudić, M.; Horvat, Š.","Structure and molecular modelling of protected dipeptide fragment (Boc‒Phe‒Leu‒OBzl) of enkephalin","Acta Crystallographica Section B","1999","55","6","975","984","10.1107/S0108768199004656","","","0.71073","MoKα","","0.0569","0.0455","","","","0.1035","","","","","","1.129","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105614","13.667","0.001","16.414","0.002","9.409","0.001","90","","94.54","0.01","90","","2104.1","0.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","N-Methyl-2,4-diphenyl-7-tertiary butyl 3-azabicyclo[3.3.1]nonane","","- C25 H33 N -","- C25 H33 N -","- C100 H132 N4 -","4","1","NA0088","Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K.","Molecular structures and conformations of three 3-azabicyclononanes","Acta Crystallographica Section B","1999","55","5","793","798","10.1107/S0108768199005273","","","0.71073","MoKα","","0.094","0.0592","","0.1848","0.1537","","","","0.93","1.076","1.076","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105615","14.687","0.001","12.931","0.001","18.564","0.001","90","","90","","90","","3525.6","0.4","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","N-Acetyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane","","- C22 H25 N O -","- C22 H25 N O -","- C176 H200 N8 O8 -","8","1","NA0088","Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K.","Molecular structures and conformations of three 3-azabicyclononanes","Acta Crystallographica Section B","1999","55","5","793","798","10.1107/S0108768199005273","","","0.71073","MoKα","","0.0783","0.0431","","0.1114","0.0994","","","","0.885","1.035","1.035","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105616","7.638","0.001","13.188","0.001","18.865","0.002","90","","97.94","0.01","90","","1882.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","N-Methyl-2,4-diorthomethyl phenyl-9-hydroxy 3-azabicyclo[3.3.1]nonane","","- C23 H29 N O -","- C23 H29 N O -","- C92 H116 N4 O4 -","4","1","NA0088","Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K.","Molecular structures and conformations of three 3-azabicyclononanes","Acta Crystallographica Section B","1999","55","5","793","798","10.1107/S0108768199005273","","","0.71073","MoKα","","0.0603","0.0426","","0.135","0.122","","","","1.061","1.207","1.207","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105617","8.19","0.001","14.463","0.002","18.115","0.003","90","","96.2","0.01","90","","2133.2","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,5-dihydronaphto[1,2-d]-1H,3-methylpyrazole hemihydrochloride","","- C24 H25 Cl N4 -","- C24 H25 Cl N4 -","- C96 H100 Cl4 N16 -","4","1","NA0091","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Fernàndez-Castaño, Cristina","Self-assembly of N<i>H</i>-pyrazoles <i>via</i> intermolecular N—H···N hydrogen bonds","Acta Crystallographica Section B","1999","55","6","985","993","10.1107/S0108768199004966","","","0.71073","MoKα","","0.1537","0.0562","","","","0.1257","","","","","","0.971","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105618","16.409","0.003","7.619","0.001","13.544","0.006","90","","90","","90","","1693.3","0.8","293","2","293","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","3-hydroxy-5-methyl-4-(3'-methylpyrazol-5'-yl)pyrazole","","- C8 H10 N4 O -","- C8 H10 N4 O -","- C64 H80 N32 O8 -","8","1","NA0091","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Fernàndez-Castaño, Cristina","Self-assembly of N<i>H</i>-pyrazoles <i>via</i> intermolecular N—H···N hydrogen bonds","Acta Crystallographica Section B","1999","55","6","985","993","10.1107/S0108768199004966","","","0.71073","MoKα","","0.1142","0.0696","","","","0.1863","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105619","7.196","0.003","14.125","0.002","10.862","0.002","90","","97.34","0.03","90","","1095","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","E,2-(4-cyanophenylhydrazono)-3-oxobutanenitrile","","- C11 H8 N4 O -","- C11 H8 N4 O -","- C44 H32 N16 O4 -","4","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.1536","0.0626","","","","0.169","","","","","","0.945","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105620","7.052","0.002","13.211","0.002","11.996","0.002","90","","104.96","0.02","90","","1079.7","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","E,2-(4-methylphenylhydrazono)-3-oxobutanenitrile","","- C11 H11 N3 O -","- C11 H11 N3 O -","- C44 H44 N12 O4 -","4","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0694","0.0451","","","","0.14","","","","","","1.057","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105621","8.638","0.003","10.841","0.002","12.208","0.002","90","","94.69","0.02","90","","1139.4","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","E,2-(4-acetylphenylhydrazono)-3-oxobutanenitrile","","- C12 H11 N3 O2 -","- C12 H11 N3 O2 -","- C48 H44 N12 O8 -","4","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0941","0.0532","","","","0.1548","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105622","15.236","0.002","6.618","0.001","11.379","0.001","90","","90","","90","","1147.4","0.3","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","E,2-(2-methylphenylhydrazono)-3-oxobutanenitrile","","- C11 H11 N3 O2 -","- C11 H11 N3 O2 -","- C44 H44 N12 O8 -","4","0.5","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0896","0.0501","","","","0.1458","","","","","","1.025","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105623","6.878","0.002","8.241","0.001","11.395","0.001","105.21","0.01","96.62","0.02","102.92","0.02","597","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","E,2-(2-acetylphenylhydrazono)-3-oxobutanenitrile","","- C12 H11 N3 O2 -","- C12 H11 N3 O2 -","- C24 H22 N6 O4 -","2","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0743","0.0487","","","","0.1495","","","","","","1.065","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105624","7.184","0.001","19.491","0.002","8.084","0.001","90","","109.27","0.01","90","","1068.5","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","E, 2-(2-nitrophenylhydrazono)-3-oxobutanenitrile","","- C10 H8 N4 O3 -","- C10 H8 N4 O3 -","- C40 H32 N16 O12 -","4","1","NA0097","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.","Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones","Acta Crystallographica Section B","1999","55","6","994","1004","10.1107/S0108768199008435","","","0.71073","MoKα","","0.0561","0.0401","","","","0.1173","","","","","","1.085","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105625","12.684","0.007","11.74","0.002","11.024","0.003","90","","111.4","0.04","90","","1528.4","1.1","296","","296","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Ph-TEMPO","4-benzylideneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H23 N2 O -","- C16 H23 N2 O -","- C64 H92 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0987","0.0498","","","","0.147","","","","","","1.012","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105626","12.5774","0.0014","11.6228","0.0016","10.8229","0.0017","90","","110.853","0.009","90","","1478.5","0.4","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Ph-TEMPO","4-benzylideneamino-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C16 H23 N2 O -","- C16 H23 N2 O -","- C64 H92 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.049","0.0358","","","","0.0991","","","","","","1.016","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105627","13.5737","0.0018","11.8796","0.0018","11.1628","0.0016","90","","98.76","0.011","90","","1779","0.4","296","","296","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","MeS-Ph-TEMPO","4-(4-methylthiophenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C17 H25 N2 O S -","- C17 H25 N2 O S -","- C68 H100 N8 O4 S4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0609","0.0401","","","","0.1217","","","","","","1.015","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105628","12.425","0.005","11.598","0.004","11.038","0.005","90","","109.53","0.04","90","","1499.1","1.1","297","","297","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3-Py-TEMPO","4-(3-pyridylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C15 H22 N3 O -","- C15 H22 N3 O -","- C60 H88 N12 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0955","0.0488","","","","0.1347","","","","","","0.981","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105629","12.49","0.003","11.597","0.005","11.28","0.006","90","","97.12","0.03","90","","1621.3","1.2","294","","294","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Me-Ph-TEMPO","4-(4-methylphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C17 H25 N2 O -","- C17 H25 N2 O -","- C68 H100 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0745","0.0496","","","","0.1617","","","","","","1.036","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105630","12.4422","0.0019","11.495","0.003","11.094","0.002","90","","97.381","0.013","90","","1573.6","0.6","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Me-Ph-TEMPO","4-(4-methylphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C17 H25 N2 O -","- C17 H25 N2 O -","- C68 H100 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0689","0.0551","","","","0.1653","","","","","","1.13","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105631","20.0837","0.0019","5.6969","0.0007","15.106","0.002","90","","90","","90","","1728.4","0.4","295","","295","","","","","","","","","4","P n a 21","P 2c -2n","33","Naph-TEMPO","4-(2-naphthylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C20 H25 N2 O -","- C20 H25 N2 O -","- C80 H100 N8 O4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0772","0.0433","","","","0.1101","","","","","","1.072","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105632","30.565","0.009","5.993","0.002","22.032","0.005","90","","90","","90","","4036","2","297","","297","","","","","","","","","4","P c a 21","P 2c -2ac","29","PhO-Ph-TEMPO","4-(4-phenoxyphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C22 H27 N2 O2 -","- C22 H27 N2 O2 -","- C176 H216 N16 O16 -","8","2","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.155","0.0588","","","","0.1242","","","","","","0.966","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105633","11.1835","0.0018","15.487","0.002","11.566","0.0018","90","","114.539","0.011","90","","1822.3","0.5","294","","294","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4-MeSO2-Ph-TEMPO","4-(4-mesylphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl","","- C17 H25 N2 O3 S -","- C17 H25 N2 O3 S -","- C68 H100 N8 O12 S4 -","4","1","OA0021","Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi","TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds","Acta Crystallographica Section B","1999","55","6","1057","1067","10.1107/S0108768199007326","","","0.71073","MoKα","","0.0581","0.0409","","","","0.1235","","","","","","1.007","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105634","12.3717","0.0007","5.6744","0.0003","7.4805","0.0004","90","","107.816","0.002","90","","499.96","0.05","293","2","293","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Pentathulium dirhenium dodecaoxide","","- O12 Re2 Tm5 -","- O12 Re2 Tm5 -","- O24 Re4 Tm10 -","2","0.25","OS0018","Ehrenberg, H.; Hartmann, T.; Wltschek, G.; Fuess, H.; Morgenroth, W.; Krane, H.-G.","The crystal structure of Tm~5~Re~2~O~12~","Acta Crystallographica Section B","1999","55","6","849","852","10.1107/S0108768199005194","","","0.4275","synchrotron","","0.0849","0.0682","","","","0.1518","","","","","","1.246","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105635","5.985","0.003","9.291","0.005","10.931","0.006","90","","100.32","0.03","90","","598","0.6","295","2","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl2 H8 Ni O4 -","- Cl2 H8 Ni O4 -","- Cl8 H32 Ni4 O16 -","4","1","OS0021","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge density in NiCl~2~.4H~2~O at 295 and 30K","Acta Crystallographica Section B","1999","55","6","830","840","10.1107/S0108768199005741","","","0.71073","MoKα","","","0.0284","","","0.0341","","","","","","","1.312","","","","has coordinates","206183","2020-10-21","18:00:00",""
"2105636","6.006","0.003","9.338","0.005","10.986","0.005","90","","100.45","0.03","90","","605.9","0.5","295","2","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl2 H8 Ni O4 -","- Cl2 H8 Ni O4 -","- Cl8 H32 Ni4 O16 -","4","1","OS0021","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge density in NiCl~2~.4H~2~O at 295 and 30K","Acta Crystallographica Section B","1999","55","6","830","840","10.1107/S0108768199005741","","neutron","0.8405","neutron","","","0.18","","","0.17","","","","","","","2.34","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105637","5.961","0.003","9.273","0.005","10.891","0.007","90","","100.02","0.05","90","","592.8","0.6","30","1","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl2 H8 Ni O4 -","- Cl2 H8 Ni O4 -","- Cl8 H32 Ni4 O16 -","4","1","OS0021","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge density in NiCl~2~.4H~2~O at 295 and 30K","Acta Crystallographica Section B","1999","55","6","830","840","10.1107/S0108768199005741","","","0.71073","MoKα","","","0.0215","","","0.0327","","","","","","","1.421","","","","has coordinates","206183","2020-10-21","18:00:00",""
"2105638","5.968","0.002","9.283","0.003","10.897","0.003","90","","100.08","0.02","90","","594.4","0.3","30","1","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl2 H8 Ni O4 -","- Cl2 H8 Ni O4 -","- Cl8 H32 Ni4 O16 -","4","1","OS0021","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Charge density in NiCl~2~.4H~2~O at 295 and 30K","Acta Crystallographica Section B","1999","55","6","830","840","10.1107/S0108768199005741","","neutron","0.8405","neutron","","","0.126","","","0.142","","","","","","","2.99","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105639","8.5313","0.0002","11.4382","0.0002","13.307","0.0001","90","","90.038","0.001","90","","1298.53","0.04","297","2","297","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Dimethylammonium tetrachlorocobaltate(II)","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","OS0024","Mahmoudkhani, Amir H.; Langer, Vratislav","Structure of [(CH~3~)~2~NH~2~]~2~CoCl~4~ at elevated temperatures","Acta Crystallographica Section B","1999","55","5","752","757","10.1107/S0108768199004012","","","0.71073","MoKα","","0.053","0.0336","","","","0.0816","","","","","","1.003","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105640","8.5513","0.0005","11.4527","0.0007","13.3364","0.0008","90","","90.01","0.001","90","","1306.11","0.14","320","2","320","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Dimethylammonium tetrachlorocobaltate(II)","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","OS0024","Mahmoudkhani, Amir H.; Langer, Vratislav","Structure of [(CH~3~)~2~NH~2~]~2~CoCl~4~ at elevated temperatures","Acta Crystallographica Section B","1999","55","5","752","757","10.1107/S0108768199004012","","","0.71073","MoKα","","0.0617","0.0341","","","","0.0841","","","","","","0.989","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105641","8.564","0.0002","11.4573","0.0003","13.359","0.0003","90","","90.037","0.001","90","","1310.79","0.05","343","2","343","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Dimethylammonium tetrachlorocobaltate(II)","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","OS0024","Mahmoudkhani, Amir H.; Langer, Vratislav","Structure of [(CH~3~)~2~NH~2~]~2~CoCl~4~ at elevated temperatures","Acta Crystallographica Section B","1999","55","5","752","757","10.1107/S0108768199004012","","","0.71073","MoKα","","0.0677","0.0357","","","","0.0846","","","","","","0.998","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105642","8.5775","0.0005","11.4679","0.0006","13.3855","0.0006","90","","90.021","0.001","90","","1316.68","0.12","366","2","366","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Dimethylammonium Tetrachlorocobaltate(II)","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","OS0024","Mahmoudkhani, Amir H.; Langer, Vratislav","Structure of [(CH~3~)~2~NH~2~]~2~CoCl~4~ at elevated temperatures","Acta Crystallographica Section B","1999","55","5","752","757","10.1107/S0108768199004012","","","0.71073","MoKα","","0.0653","0.0371","","","","0.0922","","","","","","1.006","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105643","13.218","0.001","6.65","0.0009","10.761","0.001","90","0.003","90","0.003","90","0.003","945.89","0.17","9.6","0.3","9.6","0.3","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- As O5 Rb Ti -","- As O5 Rb Ti -","- As8 O40 Rb8 Ti8 -","8","2","OS0025","Almgren, Jenni; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Albertsson, Jörgen","Structure of and electron density in RbTiOAsO~4~ at 9.6K","Acta Crystallographica Section B","1999","55","5","712","720","10.1107/S010876819900395X","","","0.71069","MoKα","","0.034","0.032","","0.026","0.026","","","","4.596","","","4.56","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105644","13.261","0.002","6.6791","0.0008","10.769","0.001","90","0.01","90","0.01","90","0.01","953.8","0.2","295","2","295","1","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- As O5 Rb Ti -","- As O5 Rb Ti -","- As8 O40 Rb8 Ti8 -","8","2","OS0025","Almgren, Jenni; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Albertsson, Jörgen","Structure of and electron density in RbTiOAsO~4~ at 9.6K","Acta Crystallographica Section B","1999","55","5","712","720","10.1107/S010876819900395X","","","0.71069","MoKα","","0.064","0.055","","0.043","0.042","","","","4.763","","","4.845","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105645","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0471","0.0425","","","","0.1194","","","","","","1.133","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105646","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0364","0.0315","","","","0.0848","","","","","","1.19","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105647","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.087","0.0618","","","","0.1446","","","","","","1.31","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105648","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0487","0.035","","","","0.0878","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105649","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0798","0.0533","","","","0.115","","","","","","1.212","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105650","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0802","0.0539","","","","0.1184","","","","","","1.213","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105651","7.275","0.002","9.097","0.003","10.507","0.003","90","","90","","90","","695.4","0.4","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Glycyl-L-serine","","- C5 H10 N2 O4 -","- C5 H10 N2 O4 -","- C20 H40 N8 O16 -","4","1","OS0029","Görbitz, Carl Henrik","What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal","Acta Crystallographica Section B","1999","55","6","1090","1098","10.1107/S0108768199008721","","","0.71073","MoKα","","0.0328","0.0277","","","","0.0736","","","","","","1.161","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105669","11.306","0.001","10.025","0.001","9.254","0.001","90","","90","","90","","1048.87","0.18","293","","","","","","","","","","","4","Cmca(00\g)s00","","","","","","- Eu0.976 Mo7.1 O14 V1.13 -","- Eu0.976 Mo7.1 O14 V1.132 -","- Eu3.904 Mo28.4 O56 V4.528 -","4","","LC0010","Leligny, H.; Grebille, D.; Roussel, P.; Labbé, Ph.; Hervieu, M.; Raveau, B.; Tortelier, J.; Gougeon, P.","Cluster configurations in modulated EuV~<i>x~</i>Mo~8{±~<i>y</i>}O~14~ crystals","Acta Crystallographica Section B","1999","55","4","467","483","10.1107/S0108768199000452","","","0.71073","MoKα","","","0.0411","","","0.0481","","","","","","","","","","","has coordinates","278158","2022-09-26","15:28:11",""
"2105670","11.325","0.001","10.024","0.001","9.24","0.001","90","","90","","90","","1048.94","0.18","293","","","","","","","","","","","4","Cmca(00\g)s00","","","","","","- Eu0.986 Mo7.3 O14 V1.1 -","- Eu0.986 Mo7.3 O14 V1.096 -","- Eu3.944 Mo29.2 O56 V4.384 -","4","","LC0010","Leligny, H.; Grebille, D.; Roussel, P.; Labbé, Ph.; Hervieu, M.; Raveau, B.; Tortelier, J.; Gougeon, P.","Cluster configurations in modulated EuV~<i>x~</i>Mo~8{±~<i>y</i>}O~14~ crystals","Acta Crystallographica Section B","1999","55","4","467","483","10.1107/S0108768199000452","","","0.71073","MoKα","","","0.0411","","","0.0449","","","","","","","","","","","has coordinates","278158","2022-09-26","15:28:11",""
"2105671","11.315","0.001","10.035","0.001","9.265","0.001","90","","90","","90","","1052","0.18","293","","","","","","","","","","","3","Cmca(00\g)s00","","","","","","- Eu Mo7.96 O14 -","- Eu Mo7.956 O14 -","- Eu4 Mo31.824 O56 -","4","","LC0010","Leligny, H.; Grebille, D.; Roussel, P.; Labbé, Ph.; Hervieu, M.; Raveau, B.; Tortelier, J.; Gougeon, P.","Cluster configurations in modulated EuV~<i>x~</i>Mo~8{±~<i>y</i>}O~14~ crystals","Acta Crystallographica Section B","1999","55","4","467","483","10.1107/S0108768199000452","","","0.71073","MoKα","","","0.0478","","","0.0553","","","","","","","","","","","has coordinates","278158","2022-09-26","15:28:11",""
"2105672","9.9073","0.0003","9.9073","","9.8703","0.0004","90","","90","","90.642","0.004","968.75","0.05","293","","293","","","","","","","","","3","P m n 21","P 2ac -2","","","","","- Cu8 Ge S6 -","- Cu8 Ge S6 -","- Cu32 Ge4 S24 -","4","1","OH0067","Onoda, Mitsuko; Chen, Xue-An; Kato, Katsuo; Sato, Akira; Wada, Hiroaki","Structure refinement of Cu~8~GeS~6~ using X-ray diffraction data from a multiple-twinned crystal","Acta Crystallographica Section B","1999","55","5","721","725","10.1107/S0108768199004541","","","0.7093","MoKα","","","0.087","","","0.094","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105673","9.789","0.003","7.541","0.003","13.418","0.003","90","","90","","90","","990.5","0.5","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl16 Cs8 Hg4 -","4","0.5","SE0279","Bagautdinov, Bagautdin; Pilz, Katrin; Ludecke, Jens; van Smaalen, Sander","Modulated structures of Cs~2~HgCl~4~: the 5<i>a</i> superstructure at 185 K and the 3<i>c</i> superstructure at 176 K","Acta Crystallographica Section B","1999","55","6","886","895","10.1107/S0108768199008071","","","0.71073","multicolumn","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2105674","9.7729","0.0001","7.5276","0.0004","13.3727","0.0007","90","","90","","90","","983.78","0.07","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl16 Cs8 Hg4 -","4","0.5","SE0279","Bagautdinov, Bagautdin; Pilz, Katrin; Ludecke, Jens; van Smaalen, Sander","Modulated structures of Cs~2~HgCl~4~: the 5<i>a</i> superstructure at 185 K and the 3<i>c</i> superstructure at 176 K","Acta Crystallographica Section B","1999","55","6","886","895","10.1107/S0108768199008071","","","0.7","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2105675","8.006","0.003","5.482","0.003","19.444","0.008","90","","110.46","0.03","90","","799.5","0.6","20","1","8.4","0.4","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C10 H10 O2 -","- C10 H10 O2 -","- C40 H40 O8 -","4","1","SH0126","Herbstein, Frank H.; Iversen, Bo Brummerstedt; Kapon, Moshe; Larsen, Finn Krebs; Madsen, Georg Kent Hellerup; Reisner, George M.","X-ray and neutron diffraction study of benzoylacetone in the temperature range 8–300 K: comparison with other <i>cis</i>-enol molecules","Acta Crystallographica Section B","1999","55","5","767","787","10.1107/S0108768199004279","","","0.5616","AgKα","","","0.0256","","","0.0231","","","","","0.9","0.9","","","","","has coordinates,has Fobs","281832","2023-03-13","07:49:04",""
"2105676","8.027","0.007","5.483","0.002","19.478","0.013","90","","110.42","0.05","90","","803.4","1","20","1","20","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","","","","","- C10 H10 O2 -","- C10 H10 O2 -","- C40 H40 O8 -","4","1","SH0126","Herbstein, Frank H.; Iversen, Bo Brummerstedt; Kapon, Moshe; Larsen, Finn Krebs; Madsen, Georg Kent Hellerup; Reisner, George M.","X-ray and neutron diffraction study of benzoylacetone in the temperature range 8–300 K: comparison with other <i>cis</i>-enol molecules","Acta Crystallographica Section B","1999","55","5","767","787","10.1107/S0108768199004279","","neutron","1.012","neutron","","","0.0516","","","0.05","","","","","2.25","2.25","","","","","has coordinates,has Fobs","281832","2023-03-13","07:50:12",""
"2105677","9.3882","0.0009","4.8452","0.0004","9.0119","0.0007","90","","94.33","0.005","90","","408.76","0.06","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","lithium chloroacetate","chloroacetic acid, lithium salt","","- C2 H2 Cl Li O2 -","- C2 Cl Li O2 -","- C8 Cl4 Li4 O8 -","4","1","HR0041","Ehrenberg, H.; Hasse, B.; Schwarz, K.; Epple, M.","Structure determination of lithium chloroacetate, lithium bromoacetate and lithium iodoacetate by powder diffraction","Acta Crystallographica Section B","1999","55","4","517","524","10.1107/S0108768199003614","","","1.2841","synchrotron","","","","","","","","","","2.24","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105678","9.7165","0.0011","4.861","0.0006","9.0228","0.0011","90","","93.946","0.005","90","","425.15","0.09","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","lithium bromoacetat","bromoacetic acid, lithium salt","","- C2 H2 Br Li O2 -","- C2 Br Li O2 -","- C8 Br4 Li4 O8 -","4","1","HR0041","Ehrenberg, H.; Hasse, B.; Schwarz, K.; Epple, M.","Structure determination of lithium chloroacetate, lithium bromoacetate and lithium iodoacetate by powder diffraction","Acta Crystallographica Section B","1999","55","4","517","524","10.1107/S0108768199003614","","","1.2841","synchrotron","","","","","","","","","","2.24","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105679","10.1812","0.001","4.8922","0.0008","9.0468","0.001","90","","93.251","0.005","90","","449.88","0.1","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","lithium iodoacetate","iodoacetic acid, lithium salt","","- C2 H2 I Li O2 -","- C2 I Li O2 -","- C8 I4 Li4 O8 -","4","1","HR0041","Ehrenberg, H.; Hasse, B.; Schwarz, K.; Epple, M.","Structure determination of lithium chloroacetate, lithium bromoacetate and lithium iodoacetate by powder diffraction","Acta Crystallographica Section B","1999","55","4","517","524","10.1107/S0108768199003614","","","1.2006","synchrotron","","","","","","","","","","2.03","","","","","","","has coordinates","190398","2020-10-21","18:00:00",""
"2105681","5.15463","0.00005","5.15463","0.00005","5.15463","0.00005","90","","90","","90","","136.96","0.002","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","Yttria-stabilized cubic zirconia","Yttrium Zirconium Oxide","","- O1.879 Y0.242 Zr0.758 -","- O14 Y Zr8 -","- O56 Y4 Zr32 -","4","0.0208333","OH0066","Ishizawa, N.; Matsushima, Y.; Hayashi, M.; Ueki, M.","Synchrotron radiation study of yttria-stabilized zirconia, Zr~0.758~Y~0.242~O~1.879~","Acta Crystallographica Section B","1999","55","5","726","735","10.1107/S0108768199005108","","","0.7502","Synchrotronradiations","","0.005","0.005","","0.009","0.009","","","","6.184","6.184","6.184","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105682","5.15463","0.00005","5.15463","0.00005","5.15463","0.00005","90","","90","","90","","136.96","0.002","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","Yttria-stabilized cubic zirconia","Yttrium Zirconium Oxide","","- O1.879 Y0.242 Zr0.758 -","- O14 Y Zr8 -","- O56 Y4 Zr32 -","4","0.0208333","OH0066","Ishizawa, N.; Matsushima, Y.; Hayashi, M.; Ueki, M.","Synchrotron radiation study of yttria-stabilized zirconia, Zr~0.758~Y~0.242~O~1.879~","Acta Crystallographica Section B","1999","55","5","726","735","10.1107/S0108768199005108","","","0.7281","Synchrotronradiation","","0.009","0.009","","0.013","0.013","","","","5.876","5.876","5.876","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2107334","5.15463","","5.15463","","5.15463","","90","","90","","90","","136.96","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Zr0.758 Y0.242 O1.879","","- O1.7096 Y0.242 Zr0.7576 -","- O1.7096 Y0.242 Zr0.7576 -","- O6.8384 Y0.968 Zr3.0304 -","4","0.0208333","","Ishizawa, N.; Hayashi, M.; Matsushima, Y.; Ueki, M.","Synchrotron radiation study of yttria-stabilized zirconia, Zr0.758 Y0.242 O1.879","Acta Crystallographica B (39,1983-)","1999","55","","726","735","","","","","","","","","","","","","","","","","","","","","","has coordinates","172770","2020-10-21","18:00:00",""
"2107359","17.779","","18.015","","3.9209","","90","","90","","90","","1255.82","","","","","","","","","","","","","4","C m 2 m","C -2 -2","38","","Pb3.65 K2.35 (Nb5 O15)","","- K2.35 Nb5 O15 Pb3.65 -","- K2.35 Nb5 O15 Pb3.65 -","- K9.4 Nb20 O60 Pb14.6 -","4","0.5","","Sciau, P.; Calvarin, G.; Ravez, J.","Structures des phases paraelectriques et ferroelectriques de Pb2 K Nb5 O15","Acta Crystallographica B (39,1983-)","1999","55","","459","466","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107401","7.0445","","6.9661","","9.8699","","90","","90","","90","","484.343","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Cu8 Ge S6 -","- Cu8 Ge S6 -","- Cu16 Ge2 S12 -","2","0.5","","Onoda, M.; Sato, A.; Chen, X.-A.; Wada, H.; Kato, K.","Structure refinement of Cu8 GeS 6 using x-ray diffraction data from a multiple-twinned crystal","Acta Crystallographica B (39,1983-)","1999","55","","721","725","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"6000193","12.8902","0.0001","12.8902","0.0001","12.8902","0.0001","90","","90","","90","","2141.8","0.03","295","","","","","","","","","","","3","F m -3 m","-F 4 2 3","","","","","- C13 H36 Si4 -","- C130.6 Si48 -","- C522.4 Si192 -","4","0.0208333","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","0.82488","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"6000194","13.5218","0.0001","13.5218","0.0001","13.5218","0.0001","90","","90","","90","","2472.31","0.03","295","","","","","","","","","","","3","F m -3 m","-F 4 2 3","","","","","- C12 H36 Si5 -","- C120 Si49 -","- C480 Si196 -","4","0.0208333","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","1.14946","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"6000195","13.17158","0.00006","13.17158","0.00006","13.17158","0.00006","90","","90","","90","","2285.14","0.018","200","","200","","","","","","","","","3","P 21 3","P 2ac 2ab 3","","","","","- C12 H36 Si5 -","- C18 H54 Si5 -","- C72 H216 Si20 -","4","0.333333","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","1.14946","synchrotron","","","","","","","","","","","","","","","","","has coordinates","188515","2020-10-21","18:00:00",""
"6000196","12.609","0.003","12.609","0.003","12.609","0.003","90","","90","","90","","2004.7","0.8","150","","150","","","","","","","","","3","P 21 3","P 2ac 2ab 3","","","","","- C13 H36 Si4 -","- C19 H54 Si4 -","- C76 H216 Si16 -","4","0.333333","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","0.82488","synchrotron","","","","","","","","","","","","","","","","","has coordinates","188515","2020-10-21","18:00:00",""
"6000197","12.7876","0.0001","12.7876","0.0001","12.7876","0.0001","90","","90","","90","","2091.06","0.03","260","","260","","","","","","","","","3","P a -3","-P 2ac 2ab 3","","","","","- C13 H36 Si4 -","- C19 Si4 -","- C76 Si16 -","4","0.166667","SE0261","Dinnebier, Robert E.; Dollase, Wayne A.; Helluy, Xavier; Kümmerlen, Jörg; Sebald, Angelika; Schmidt, Martin U.; Pagola, Silvina; Stephens, Peter W.; van Smaalen, Sander","Order‒disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C[Si(CH~3~)~3~]~4~ and tetrakis(trimethylsilyl)silane Si[Si(CH~3~)~3~]~4~","Acta Crystallographica Section B","1999","55","6","1014","1029","10.1107/S0108768199006126","","","0.82488","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176292","2020-10-21","18:00:00",""
"6000198","16.96","0.0006","8.1382","0.0002","11.781","0.0002","90","","104.777","0.002","90","","1572.28","0.07","120","1","120","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4,6-Tri-isopropylbenzenesulfonamide","","- C15 H25 N O2 S -","- C15 H25 N O2 S -","- C60 H100 N4 O8 S4 -","4","1","FG0009","Tremayne, Maryjane; MacLean, Elizabeth J.; Tang, Chiu C.; Glidewell, Christopher","2,4,6-Triisopropylbenzenesulfonamide: Monte Carlo structure solution from X-ray powder diffraction data for a molecular system containing four independent asymmetric rotors","Acta Crystallographica Section B","1999","55","6","1068","1074","10.1107/S0108768199006060","","","1.3","synchrotron","","","","","","","","","","2.97","","","","","","","has coordinates","188515","2020-10-21","18:00:00",""