# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-03T06:22:23+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica B (39,1983-)') AND volume = 57 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
"2103546","10.7972","0.0013","8.8272","0.0011","11.9248","0.0014","90","","110.794","0.002","90","","1062.5","0.2","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","[Co(trien)(L-ile)](ClO4)2","(L-isoleucinato)-(triethylenetetramine)-cobalt(III) diperchlorate","","- C12 H30 Cl2 Co N5 O10 -","- C12 H30 Cl2 Co N5 O10 -","- C24 H60 Cl4 Co2 N10 O20 -","2","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0538","0.0496","","","","0.1266","","","","","","1.054","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103547","8.9877","0.0007","8.8829","0.0007","12.8157","0.001","90","","101.577","0.001","90","","1002.35","0.14","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","[Co(trien)(L-val)](ClO4)2","(L-valinato)-(triethylenetetramine)-cobalt(III) diperchlorate","","- C11 H28 Cl2 Co N5 O10 -","- C11 H28 Cl2 Co N5 O10 -","- C22 H56 Cl4 Co2 N10 O20 -","2","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0463","0.0446","","","","0.123","","","","","","1.069","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103548","9.4009","0.0005","13.3659","0.0008","13.6588","0.0008","90","","90","","90","","1716.25","0.17","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","[Co(trien)(L-pyro)](ClO4)","(L-pyroglutamicacidato)-(triethylenetetramine)-cobalt(III) perchlorate","","- C11 H23 Cl Co N5 O7 -","- C11 H23 Cl Co N5 O7 -","- C44 H92 Cl4 Co4 N20 O28 -","4","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.041","0.0366","","","","0.0943","","","","","","1.053","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103549","10.053","0.002","11.54","0.002","18.664","0.004","90","","90","","90","","2165.2","0.7","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","[Co(trien)(L-ile)]I2.H2O","(L-isoleucinato)-(triethylenetetramine)-cobalt(III) diiodide monohydrate","","- C12 H32 Co I2 N5 O3 -","- C12 H32 Co I2 N5 O3 -","- C48 H128 Co4 I8 N20 O12 -","4","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0383","0.0318","","","","0.0776","","","","","","1.022","","","","has coordinates","189124","2020-10-21","18:00:00",""
"2103550","11.5333","0.0011","13.3726","0.0014","15.0622","0.0015","90","","90","","90","","2323","0.4","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","[Co(trien)(L-ile)](ClO4)2(H2O)2","(L-isoleucinato)-(triethylenetetramine)-cobalt(III) diperchlorate dihydrate","","- C12 H34 Cl2 Co N5 O12 -","- C12 H34 Cl2 Co N5 O12 -","- C48 H136 Cl8 Co4 N20 O48 -","4","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0664","0.0412","","","","0.0854","","","","","","0.896","","","","has coordinates","211413","2020-10-21","18:00:00",""
"2103551","8.7716","0.0008","12.6294","0.0015","21.413","0.004","90","","90","","90","","2372.1","0.6","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","[Co(trien)(L-leu)](ClO4)2(H2O)2","(L-leucinato)-(triethylenetetramine)-cobalt(III) diperchlorate dihydrate","","- C12 H34 Cl2 Co N5 O12 -","- C12 H34 Cl2 Co N5 O12 -","- C48 H136 Cl8 Co4 N20 O48 -","4","1","BM0032","Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan","Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes","Acta Crystallographica Section B","2001","57","1","45","53","10.1107/S0108768100013896","","","0.71073","MoKα","","0.0451","0.0359","","","","0.1","","","","","","0.999","","","","has coordinates","189124","2020-10-21","18:00:00",""
"2103552","17.509","0.003","7.619","0.004","6.253","0.003","90","","107.5","0.3","90","","795.5","1.4","200","","200","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- H5 N O5 -","- H5 N O5 -","- H40 N8 O40 -","8","2","GS0002","Lebrun, N.; Mahe, F.; Lamiot, J.; Foulon, M.; Petit, J. C.; Prevost, D.","Kinetic behaviour investigations and crystal structure of nitric acid dihydrate","Acta Crystallographica Section B","2001","57","1","27","35","10.1107/S0108768100014506","","","0.71069","MoKa","","0.0455","0.0324","","0.0949","","0.092","","","1.343","","","1.434","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103553","8.117","0.001","8.5598","0.0007","23.786","0.003","90","","98.19","0.05","90","","1635.8","0.4","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H19 Cl O8 -","- C14 H19 Cl O8 -","- C56 H76 Cl4 O32 -","4","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","1.5418","CuKα","","0.058","0.058","","0.091","","0.091","","","1.031","","","1.031","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103554","10.858","0.003","14.117","0.0008","11.519","0.004","90","","104.508","0.01","90","","1709.4","0.8","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C15 H22 O9 -","- C15 H22 O9 -","- C60 H88 O36 -","4","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","1.54179","CuKα","","0.049","0.049","","0.064","","0.064","","","1.002","","","1.002","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103555","11.498","0.003","8.4175","0.0008","15.632","0.004","90","","111.47","0.01","90","","1408","0.5","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H20 O7 -","- C13 H20 O7 -","- C52 H80 O28 -","4","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","0.71069","MoKα","","0.063","0.063","","0.064","","0.064","","","1.001","","","1.001","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103556","8.629","0.006","11.047","0.007","14.573","0.004","90","","91.66","0.01","90","","1388.6","1.4","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H20 O7 -","- C13 H20 O7 -","- C52 H80 O28 -","4","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","1.54179","CuKα","","0.047","0.047","","0.063","","0.063","","","1","","","1","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103557","8.07","0.002","8.753","0.002","11.084","0.003","77.03","0.02","72.27","0.02","73.14","0.02","705.7","0.3","293","","293","","","","","","","","","3","P -1","-P 1","2","","","","- C14 H22 O6 -","- C14 H22 O6 -","- C28 H44 O12 -","2","1","JZ0010","Simons, J.; Thomas, H. G.; Hall, S. R.; Raabe, G.","Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1^3,8^]decane","Acta Crystallographica Section B","2001","57","1","63","71","10.1107/S0108768100013331","","","1.54179","CuKα","","0.072","0.072","","0.075","","0.075","","","1.001","","","1.001","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103558","10.88","0.03","17.39","0.03","9.04","0.02","90","","118.8","0.2","90","","1499","7","14","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Mnac","manganese acetate tetrahydrate","","- C4 H6 D8 Mn O8 -","- C4 H6 D5.10933 Mn0.833333 O8 -","- C24 H36 D30.656 Mn5 O48 -","6","1.5","LC0023","Nicolaï, Béatrice; Kearley, Gordon J.; Cousson, Alain; Paulus, Werner; Fillaux, François; Gentner, Fabien; Schröder, Ludger; Watkin, David","Structure of manganese diacetate tetrahydrate and low-temperature methyl-group dynamics","Acta Crystallographica Section B","2001","57","1","36","44","10.1107/S0108768100014695","","neutron","0.8308","Neutron","","","0.0407","","","0.0383","","","","","1.0678","1.0678","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103559","11.1","0.03","17.51","0.03","9.09","0.02","90","","118.6","0.2","90","","1551","7","300","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Mnac","manganese acetate tetrahydrate","","- C4 H6 D8 Mn O8 -","- C4 D4.95333 Mn0.833333 O8 -","- C24 D29.72 Mn5 O48 -","6","1.5","LC0023","Nicolaï, Béatrice; Kearley, Gordon J.; Cousson, Alain; Paulus, Werner; Fillaux, François; Gentner, Fabien; Schröder, Ludger; Watkin, David","Structure of manganese diacetate tetrahydrate and low-temperature methyl-group dynamics","Acta Crystallographica Section B","2001","57","1","36","44","10.1107/S0108768100014695","","neutron","0.8308","Neutron","","","0.0657","","","0.0456","","","","","1.0655","1.0655","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103560","7.3914","0.0006","9.3343","0.0007","9.359","0.0006","90","","107.291","0.004","90","","616.53","0.08","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Piperazine-ethane-1,2-diphosphonic acid (1/1)","","- C6 H18 N2 O6 P2 -","- C6 H18 N2 O6 P2 -","- C12 H36 N4 O12 P4 -","2","0.5","NA0111","Wheatley, Paul S.; Lough, Alan J.; Ferguson, George; Burchell, Colin J.; Glidewell, Christopher","Ethane-1,2-diphosphonic acid as a building block in supramolecular chemistry; a pillared-layer framework and framework-encapsulated cations","Acta Crystallographica Section B","2001","57","1","95","102","10.1107/S0108768100014841","","","0.71073","MoKα","","0.1056","0.0591","","","","0.1231","","","","","","1.038","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103561","6.1218","0.0002","20.6215","0.0007","18.1831","0.0007","90","","99.942","0.002","90","","2260.98","0.14","120","1","120","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,4'-trimethylenedipiperidine-ethane-1,2-diphosphonic acid-water (1/1/2.8).","","- C15 H39.6 N2 O8.8 P2 -","- C15 H38.902 N2 O8.794 P2 -","- C60 H155.608 N8 O35.176 P8 -","4","1","NA0111","Wheatley, Paul S.; Lough, Alan J.; Ferguson, George; Burchell, Colin J.; Glidewell, Christopher","Ethane-1,2-diphosphonic acid as a building block in supramolecular chemistry; a pillared-layer framework and framework-encapsulated cations","Acta Crystallographica Section B","2001","57","1","95","102","10.1107/S0108768100014841","","","0.71073","MoKα","","0.086","0.0506","","","","0.1139","","","","","","1.022","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103562","7.5775","0.0013","4.8971","0.0013","12.5686","0.0014","90","","94.195","0.012","90","","465.14","0.16","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H15 Cl N2 O -","- C6 H15 Cl N2 O -","- C12 H30 Cl2 N4 O2 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0754","0.0688","","","","0.1872","","","","","","1.659","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103563","5.3377","0.0008","7.4572","0.0009","9.899","0.001","90","","91.73","0.01","90","","393.84","0.09","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H13 Cl N2 O -","- C5 H13 Cl N2 O -","- C10 H26 Cl2 N4 O2 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0379","0.0369","","","","0.0967","","","","","","0.747","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103564","10.1624","0.0015","10.5673","0.0017","6.749","0.003","90","","90","","90","","724.8","0.4","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C4 H11 Cl N2 O2 -","- C4 H11 Cl N2 O2 -","- C16 H44 Cl4 N8 O8 -","4","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0471","0.0471","","","","0.121","","","","","","1.098","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103565","7.562","0.002","4.9986","0.0018","8.519","0.003","90","","90.76","0.03","90","","321.98","0.18","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H9 Cl N2 O2 -","- C3 H9 Cl N2 O2 -","- C6 H18 Cl2 N4 O4 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0514","0.0499","","","","0.1619","","","","","","1.582","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103566","7.591","0.003","5.029","0.003","11.786","0.004","90","","96.49","0.03","90","","447","0.4","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C5 H13 Cl N2 O S -","- C5 H13 Cl N2 O S -","- C10 H26 Cl2 N4 O2 S2 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0637","0.0592","","","","0.1634","","","","","","1.439","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103567","7.6394","0.0011","5.2786","0.0013","14.5967","0.0014","90","","100.047","0.01","90","","579.59","0.18","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C11 H14 Cl N3 O -","- C11 H14 Cl N3 O -","- C22 H28 Cl2 N6 O2 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0307","0.03","","","","0.0945","","","","","","0.913","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103568","7.536","0.003","32.487","0.003","5.277","0.004","90","","90","","90","","1291.9","1.1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H19 Cl2 N5 O2 -","- C6 H19 Cl2 N5 O2 -","- C24 H76 Cl8 N20 O8 -","4","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0563","0.055","","","","0.1724","","","","","","1.64","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103569","7.741","0.002","4.8907","0.0013","10.8159","0.001","90","","94.18","0.013","90","","408.39","0.16","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H12 Cl N3 O2 -","- C5 H12 Cl N3 O2 -","- C10 H24 Cl2 N6 O4 -","2","1","OA0030","In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa","Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts","Acta Crystallographica Section B","2001","57","1","72","81","10.1107/S0108768100013975","","","1.5418","CuKα","","0.0426","0.0425","","","","0.1368","","","","","","1.387","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103570","9.441","0.002","16.583","0.002","7.184","0.003","90","","90","","90","","1124.7","0.5","296.2","","296.2","","","","","","","","","4","I b a m","-I 2 2c","72","","2,3,7,8-tetrahydro-benzo[1,2-b:4,5-b']bis[1,4]dithiin-5,10-dione","","- C10 H8 O2 S4 -","- C10 H8 O2 S4 -","- C40 H32 O8 S16 -","4","0.25","OA0031","Matsumoto, Shinya; Mizuguchi, Jin","Structures of tetrathiabenzoquinone derivatives and the order‒disorder phase transition","Acta Crystallographica Section B","2001","57","1","82","87","10.1107/S0108768100014087","","","0.7107","MoKα","","0.0293","0.0293","","0.0501","","0.0501","","","1","","","1","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103571","9.401","0.004","16.515","0.003","7.053","0.004","90","","90","","90","","1095","0.8","223.2","","223.2","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","2,3,7,8-tetrahydro-benzo[1,2-b:4,5-b']bis[1,4]dithiin-5,10-dione","","- C10 H8 O2 S4 -","- C10 H8 O2 S4 -","- C40 H32 O8 S16 -","4","0.5","OA0031","Matsumoto, Shinya; Mizuguchi, Jin","Structures of tetrathiabenzoquinone derivatives and the order‒disorder phase transition","Acta Crystallographica Section B","2001","57","1","82","87","10.1107/S0108768100014087","","","1.5418","CuKα","","0.0733","0.0733","","0.1165","","0.1041","","","1.381","","","1.491","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103572","9.758","0.002","16.846","0.002","7.981","0.002","90","","90","","90","","1311.9","0.5","296.2","","296.2","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","3,4,9,10-tetrahydro-2H,8H-benzo[1,2-b:4,5-b']bis[1,4] dithiepin-6,12-dione","","- C12 H12 O2 S4 -","- C12 H12 O2 S4 -","- C48 H48 O8 S16 -","4","0.5","OA0031","Matsumoto, Shinya; Mizuguchi, Jin","Structures of tetrathiabenzoquinone derivatives and the order‒disorder phase transition","Acta Crystallographica Section B","2001","57","1","82","87","10.1107/S0108768100014087","","","0.7107","MoKα","","0.0377","0.0377","","0.0724","","0.0659","","","1.051","","","1.051","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103573","5.6784","0.0007","11.3204","0.0015","14.1087","0.0019","102.441","0.011","97.544","0.01","97.447","0.011","866.2","0.2","290","2","290","2","","","","","","","","5","P -1","-P 1","2","","benzoylphenylhydrazonophenylsulfonylmethane","","- C20 H16 N2 O3 S -","- C20 H16 N2 O3 S -","- C40 H32 N4 O6 S2 -","2","1","OS0056","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones","Acta Crystallographica Section B","2001","57","1","54","62","10.1107/S0108768100013197","","","0.71073","MoKα","","0.0526","0.0362","","","","0.0973","","","","","","1.03","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103574","14.8351","0.0007","6.0456","0.0005","21.0161","0.0012","90","","98.613","0.006","90","","1863.6","0.2","292","2","292","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","benzoyl(4-nitrophenylhydrazono)phenylsulfonylmethane","","- C20 H15 N3 O5 S -","- C20 H15 N3 O5 S -","- C80 H60 N12 O20 S4 -","4","1","OS0056","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones","Acta Crystallographica Section B","2001","57","1","54","62","10.1107/S0108768100013197","","","1.54178","CuKα","","0.0611","0.0488","","","","0.1459","","","","","","0.932","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103575","13.285","0.003","16.577","0.003","11.421","0.002","90","","114.8","0.03","90","","2283.2","0.9","291","2","291","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","benzoylphenylphenylazophenylsulfonylmethane","","- C26 H20 N2 O3 S -","- C26 H20 N2 O3 S -","- C104 H80 N8 O12 S4 -","4","1","OS0056","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones","Acta Crystallographica Section B","2001","57","1","54","62","10.1107/S0108768100013197","","","0.71069","MoKα","","0.0712","0.0482","","","","0.1371","","","","","","1.028","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103576","14.155","0.002","9.542","0.001","18.822","0.001","90","","109.82","0.009","90","","2391.6","0.5","291","2","291","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","benzoyl(3-chlorophenylazo)phenyl(4-tolylsulfonyl)methane","","- C27 H21 Cl N2 O3 S -","- C27 H21 Cl N2 O3 S -","- C108 H84 Cl4 N8 O12 S4 -","4","1","OS0056","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel α-phenylazo- and α-phenylhydrazono-β-ketosulfones","Acta Crystallographica Section B","2001","57","1","54","62","10.1107/S0108768100013197","","","0.71073","MoKα","","0.0677","0.0411","","","","0.1102","","","","","","0.968","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103577","10.13792","0.00006","10.13792","0.00006","11.71279","0.00015","90","","90","","120","","1042.53","0.016","298","","298","","200000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","0.92","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103578","10.14778","0.00009","10.14778","0.00009","11.678","0.0002","90","","90","","120","","1041.46","0.02","298","","298","","320000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.14","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103579","10.13896","0.00008","10.13896","0.00008","11.60753","0.00019","90","","90","","120","","1033.37","0.02","298","","298","","420000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103580","10.14226","0.00012","10.14226","0.00012","11.5334","0.0003","90","","90","","120","","1027.44","0.03","298","","298","","560000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.59","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103581","10.13168","0.00011","10.13168","0.00011","11.479","0.0003","90","","90","","120","","1020.46","0.03","298","","298","","630000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.48","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103582","10.1375","0.00011","10.1375","0.00011","11.4395","0.0003","90","","90","","120","","1018.12","0.03","298","","298","","720000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.49","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103583","10.13183","0.0001","10.13183","0.0001","11.3877","0.0003","90","","90","","120","","1012.38","0.03","298","","298","","800000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.32","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103584","10.1264","0.0001","10.1264","0.0001","11.3252","0.0002","90","","90","","120","","1005.74","0.02","298","","298","","900000","","","","","","","3","P -3 1 c","-P 3 2c","163","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo12 O48 Zr6 -","6","0.5","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.27","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103585","9.8821","0.0003","5.9699","0.0002","5.3888","0.0002","90","","92.818","0.003","90","","317.529","0.019","298","","298","","1180000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","2.04","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103586","9.8358","0.0003","5.98562","0.00018","5.32344","0.00019","90","","93.004","0.002","90","","312.978","0.017","298","","298","","1480000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.85","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103587","9.8256","0.0003","5.9898","0.00018","5.31146","0.00019","90","","93.039","0.002","90","","312.158","0.017","298","","298","","1530000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.78","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103588","9.7966","0.0003","5.98422","0.00017","5.28547","0.00018","90","","93.069","0.002","90","","309.416","0.017","298","","298","","1640000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.69","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103589","9.7834","0.0003","5.99225","0.00017","5.26578","0.00018","90","","93.116","0.002","90","","308.248","0.017","298","","298","","1790000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.69","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103590","9.7643","0.0003","5.99021","0.00018","5.24841","0.00019","90","","93.14","0.002","90","","306.52","0.017","298","","298","","1870000","","","","","","","3","C 1 2/m 1","-C 2y","12","","Zirconium molybdate","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.25","SN0004","Krogh Andersen, Anne Marie; Carlson, Stefan","High-pressure structures of α- and δ-ZrMo~2~O~8~","Acta Crystallographica Section B","2001","57","1","20","26","10.1107/S0108768100013215","","","0.42496","synchrotron","","","","","","","","","","1.65","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103591","5.906","0.001","10.845","0.003","12.154","0.003","90","","90","","90","","778.5","0.3","100","1","100","1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Methyl-beta-D-arabinofuranoside","Methyl-beta-D-arabinofuranoside","","- C6 H12 O5 -","- C6 H12 O5 -","- C24 H48 O20 -","4","1","AN0575","Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix","Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides","Acta Crystallographica Section B","2001","57","2","213","220","10.1107/S010876810001661X","","","0.7107","MoKα","","0.0288","0.0273","","","","0.0764","","","","","","0.997","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103592","5.901","0.001","10.791","0.002","12.151","0.002","90","","90","","90","","773.7","0.2","20","0.1","20","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Methyl-beta-D-arabinofuranoside","Methyl-beta-D-arabinofuranoside","","- C6 H12 O5 -","- C6 H12 O5 -","- C24 H48 O20 -","4","1","AN0575","Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix","Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides","Acta Crystallographica Section B","2001","57","2","213","220","10.1107/S010876810001661X","","neutron","","neutron","","0.129","0.1","","","","0.117","","","","","","1.096","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103593","6.2238","0.0002","8.1389","0.0002","7.3637","0.0002","90","","101.146","0.0017","90","","365.971","0.018","20","0.1","20","0.1","","","","","","","","3","P 1 21 1","P 2yb","4","Methyl-alpha xylofuranoside","Methyl-alpha xylofuranoside","","- C6 H12 O5 -","- C6 H12 O5 -","- C12 H24 O10 -","2","1","AN0575","Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix","Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides","Acta Crystallographica Section B","2001","57","2","213","220","10.1107/S010876810001661X","","neutron","0.95284","neutron","","0.0408","0.0399","","","","0.1024","","","","","","1.108","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103594","10.332","0.003","15.446","0.002","4.614","0.001","90","","90","","90","","736.3","0.3","20","0.1","20","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Methyl alpha-D lyxofuranoside","Methyl alpha-D lyxofuranoside","","- C6 H9.783 D2.217 O5 -","- C6 H9.783 D2.217 O5 -","- C24 H39.132 D8.868 O20 -","4","1","AN0575","Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix","Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides","Acta Crystallographica Section B","2001","57","2","213","220","10.1107/S010876810001661X","","neutron","0.95284","neutron","","0.0449","0.0415","","","","0.0853","","","","","","1.228","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103595","14.1773","0.0007","7.7437","0.0004","24.0161","0.0012","90","","101.205","0.001","90","","2586.3","0.2","306","2","306","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Bis-(4-tolyl) sulfone","","- C14 H14 O2 S -","- C14 H14 O2 S -","- C112 H112 O16 S8 -","8","2","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.0764","0.0399","","","","0.1009","","","","","","0.928","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103596","8.3374","0.0006","14.9785","0.0008","10.9064","0.0006","90","","98.241","0.003","90","","1347.95","0.14","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,5,4'-Trimethyldiphenyl sulfone","","- C15 H16 O2 S -","- C15 H16 O2 S -","- C60 H64 O8 S4 -","4","1","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.0786","0.0466","","","","0.1173","","","","","","1.044","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103597","13.239","0.003","7.4521","0.0015","11.737","0.002","90","","93.17","0.03","90","","1156.2","0.4","307","2","307","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Chlorodiphenyl sulfone","","- C12 H9 Cl O2 S -","- C12 H9 Cl O2 S -","- C48 H36 Cl4 O8 S4 -","4","1","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.0532","0.0386","","","","0.1076","","","","","","1.041","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103598","12.9682","0.0014","7.5293","0.0012","14.4627","0.0017","90","","110.625","0.007","90","","1321.6","0.3","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,4-Dimethyl-4'-chlorodiphenyl sulfone","","- C14 H13 Cl O2 S -","- C14 H13 Cl O2 S -","- C56 H52 Cl4 O8 S4 -","4","1","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.1338","0.0591","","","","0.1575","","","","","","0.93","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103599","7.8879","0.0003","10.9788","0.0004","15.2489","0.0004","90","","103.525","0.002","90","","1283.93","0.08","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,5-Dimethyldiphenyl sulfone","","- C14 H14 O2 S -","- C14 H14 O2 S -","- C56 H56 O8 S4 -","4","1","BM0036","Glidewell, Christopher; Harrison, William T. A.; Low, John N.; Sime, Jamie G.; Wardell, James L.","Patterns of soft C—H···O hydrogen bonding in diaryl sulfones","Acta Crystallographica Section B","2001","57","2","190","200","10.1107/S0108768100015494","","","0.71073","MoKα","","0.08","0.047","","","","0.1224","","","","","","1.044","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103600","6.5891","0.0004","9.0653","0.0005","7.1459","0.0004","90","","97.975","0.002","90","","422.71","0.04","85","1","85","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0399","0.0311","","0.0749","0.0717","","","","1.023","1.053","1.053","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103601","6.5918","0.0004","9.0778","0.0005","7.154","0.0004","90","","97.946","0.002","90","","423.98","0.04","100","1","100","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0361","0.0294","","0.0683","0.0664","","","","0.996","1.036","1.036","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103602","6.601","0.0003","9.1253","0.0005","7.1657","0.0004","90","","97.89","0.001","90","","427.55","0.04","150","1","150","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0356","0.0302","","0.0717","0.0697","","","","1.039","1.084","1.084","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103603","6.6029","0.0004","9.1694","0.0005","7.1731","0.0004","90","","97.805","0.001","90","","430.27","0.04","200","1","200","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0372","0.0315","","0.0773","0.075","","","","1.004","1.058","1.058","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103604","6.6114","0.0001","9.2299","0.0002","7.1878","0.0002","90","","97.639","0.001","90","","434.725","0.017","250","1","250","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0417","0.033","","0.0809","0.0768","","","","0.996","1.05","1.05","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103605","6.6162","0.0002","9.2831","0.0002","7.2","0.0003","90","","97.583","0.001","90","","438.35","0.02","298","1","298","1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","potassium dinitramide","","","- K N3 O4 -","- K N3 O4 -","- K4 N12 O16 -","4","1","BR0101","Hardie, Michaele J.; Martin, Anthony; Pinkerton, A. Alan; Zhurova, Elizabeth A.","Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study","Acta Crystallographica Section B","2001","57","2","113","118","10.1107/S0108768100018887","","","0.71073","MoKα","","0.0507","0.0391","","0.0996","0.0944","","","","0.983","1.058","1.058","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103606","10.565","0.003","6.4178","0.0013","8.039","0.002","90","","91.05","0.04","90","","545","0.2","293","2","293","2","","","","","","","","3","C 1 2 1","C 2y","5","","Dithallium (I)-Molybdate (VI)","","- Mo O4 Tl2 -","- Mo O4 Tl2 -","- Mo4 O16 Tl8 -","4","1","NA0110","Friese, Karen; Aroyo, Mois I.; Folcia, Cesar L.; Madariaga, Gotzon; Breczewski, Tomasz","Characterization of the room-temperature phase of Tl~2~MoO~4~: crystal structure, symmetry mode analysis and second-harmonic generation measurements","Acta Crystallographica Section B","2001","57","2","142","150","10.1107/S0108768100015597","","","0.71069","MoKα","","0.0611","0.0285","","","","0.0388","","","","","","0.708","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103607","5.4549","0.0002","10.6869","0.0004","17.442","0.0006","90","","95.704","0.002","90","","1011.76","0.06","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒1,2-diaminoethane (2/1)","","- C16 H16 N6 O12 -","- C16 H16 N6 O12 -","- C32 H32 N12 O24 -","2","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0503","0.0393","","","","0.1196","","","","","","1.086","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103608","6.697","0.0005","9.1655","0.0008","10.5942","0.0009","65.338","0.003","85.985","0.004","69.313","0.003","550.57","0.08","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","3,5-Dinitrobenzoic acid‒piperazine (2/1)","","- C18 H18 N6 O12 -","- C18 H18 N6 O12 -","- C18 H18 N6 O12 -","1","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0813","0.046","","","","0.1103","","","","","","1.045","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103609","11.6228","0.0004","10.432","0.0003","19.635","0.0006","90","","109.689","0.0018","90","","2241.54","0.12","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒1,4-diazabicyclo[2.2.2]octane‒water (2/1/0.13)","","- C20 H20.26 N6 O12.13 -","- C20 H20.262 N6 O12.131 -","- C80 H81.048 N24 O48.524 -","4","1","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0643","0.0427","","","","0.1078","","","","","","1.054","","","","has coordinates,has Fobs","194474","2020-10-21","18:00:00",""
"2103610","6.0665","0.0002","9.0635","0.0003","21.8452","0.0006","90","","92.031","0.002","90","","1200.38","0.07","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒N,N,N',N'-tetramethylethylenediamine (2/1)","","- C20 H24 N6 O12 -","- C20 H24 N6 O12 -","- C40 H48 N12 O24 -","2","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0718","0.0506","","","","0.1647","","","","","","1.123","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103611","7.1399","0.0002","21.1749","0.0006","7.8255","0.0002","90","","99.199","0.0018","90","","1167.9","0.06","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒N,N'-dimethylpiperazine (2/1)","","- C20 H22 N6 O12 -","- C20 H22 N6 O12 -","- C40 H44 N12 O24 -","2","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0642","0.0442","","","","0.1266","","","","","","1.075","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103612","10.1344","0.0006","4.942","0.0002","27.5984","0.0014","90","","110.96","0.002","90","","1290.78","0.11","150","1","150","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dinitrobenzoic acid‒1,2-bis(4'-pyridyl)ethane (2/1)","","- C26 H20 N6 O12 -","- C26 H20 N6 O12 -","- C52 H40 N12 O24 -","2","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0586","0.0435","","","","0.1115","","","","","","1.045","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103613","4.7297","0.0003","9.3973","0.0006","14.8365","0.0006","104.528","0.003","94.086","0.003","92.793","0.003","635.2","0.06","150","1","100","0.1","","","","","","","","4","P -1","-P 1","2","","3,5-Dinitrobenzoic acid‒trans-1,2-bis(4'-pyridyl)ethene (2/1)","","- C26 H18 N6 O12 -","- C26 H18 N6 O12 -","- C26 H18 N6 O12 -","1","0.5","NA0113","Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George","Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions","Acta Crystallographica Section B","2001","57","2","201","212","10.1107/S010876810001853X","","","0.71073","MoKα","","0.0716","0.0436","","","","0.109","","","","","","1.031","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103614","4.6956","0.0005","4.6956","0.0005","3.1793","0.0003","90","0.008","90","0.008","90","0.008","70.099","0.012","293","","293","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- Co F2 -","- Co0.125 F0.25 -","- Co2 F4 -","16","1","OS0063","O'Toole, Nicholas J.; Streltsov, Victor A.","Synchrotron X-ray analysis of the electron density in CoF~2~ and ZnF~2~","Acta Crystallographica Section B","2001","57","2","128","135","10.1107/S0108768100017353","","","0.84","synchrotron","","0.019","0.019","","0.015","0.015","","","","2.416","2.416","2.416","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103615","4.7038","0.0015","4.7038","0.0015","3.1336","0.0007","90","0.02","90","0.02","90","0.02","69.33","0.03","293","","293","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","","","- F2 Zn -","- F0.25 Zn0.125 -","- F4 Zn2 -","16","1","OS0063","O'Toole, Nicholas J.; Streltsov, Victor A.","Synchrotron X-ray analysis of the electron density in CoF~2~ and ZnF~2~","Acta Crystallographica Section B","2001","57","2","128","135","10.1107/S0108768100017353","","","0.84","synchrotron","","0.014","0.014","","0.016","0.016","","","","2.388","2.388","2.388","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103616","11.9928","0.0002","11.9928","0.0002","11.9928","0.0002","90","","90","","90","","1724.89","0.05","293","","293","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Al5 Er3 O12 -","- Al5 Er3 O12 -","- Al40 Er24 O96 -","8","0.0833333","OS0064","Etschmann, Barbara; Streltsov, Victor; Ishizawa, Nobuo; Maslen, E. N.","Synchrotron X-ray study of Er~3~Al~5~O~12~ and Yb~3~Al~5~O~12~ garnets","Acta Crystallographica Section B","2001","57","2","136","141","10.1107/S0108768100019923","","","0.75","synchrotron","","0.022","0.022","","0.028","","0.028","","","3.097","","","3.097","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103617","11.9386","0.0004","11.9386","0.0004","11.9386","0.0004","90","","90","","90","","1701.61","0.1","293","","293","","","","","","","","","3","I a -3 d","-I 4bd 2c 3","230","","","","- Al5 O12 Yb3 -","- Al5 O12 Yb3 -","- Al40 O96 Yb24 -","8","0.0833333","OS0064","Etschmann, Barbara; Streltsov, Victor; Ishizawa, Nobuo; Maslen, E. N.","Synchrotron X-ray study of Er~3~Al~5~O~12~ and Yb~3~Al~5~O~12~ garnets","Acta Crystallographica Section B","2001","57","2","136","141","10.1107/S0108768100019923","","","0.7","synchrotron","","0.022","0.022","","0.031","","0.031","","","3.453","","","3.453","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103618","4.005","0.0004","4.005","0.0004","4.005","0.0004","90","0.01","90","0.01","90","0.01","64.24","0.011","295","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- K0.934 O2.94 Ta -","- K0.0042 O0.03258 Ta0.0065 -","- K0.0042 O0.03258 Ta0.0065 -","1","0.0208333","OS0066","Arakcheeva, Alla; Chapuis, Gervais; Grinevitch, Vladimir; Shamray, Vladimir","A novel perovskite-like Ta-bronze KTa~1+<i>z~</i>O~3~: preparation, stoichiometry, conductivity and crystal structure studies","Acta Crystallographica Section B","2001","57","2","157","162","10.1107/S0108768100018917","","","0.71073","MoKα","","0.0094","0.0094","","","","0.006","","","","3.05","3.05","3.05","","","","has coordinates,has Fobs","190344","2020-10-21","18:00:00",""
"2103619","12.845","0.005","14.575","0.003","13.779","0.002","90","","117.72","0.02","90","","2283.6","1.1","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H32 O7 -","- C24 H31 O7 -","- C96 H124 O28 -","4","2","AN0566","Palmer, Rex A.; Potter, Brian S.; Lisgarten, John N.; Fenn, Ruth H.; Mason, Sax A.; Mills, Owen S.; Robinson, Peter M.; Watt, C. Ian F.","X-ray and neutron structure of 1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9,10-dihydro-10,10-dimethylanthracene-9-ol (P326); some pitfalls of automatic data collection","Acta Crystallographica Section B","2001","57","3","339","345","10.1107/S0108768100015184","","","1.5418","CuKα","","0.1001","0.0619","","0.1688","0.1506","","","","0.908","1.144","1.144","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103620","12.605","0.005","14.458","0.003","13.588","0.002","90","","117.12","0.02","90","","2204.1","1.1","15","","15","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C24 H32 O7 -","- C25.44 H30.08 O5.925 -","- C101.76 H120.32 O23.7 -","4","2","AN0566","Palmer, Rex A.; Potter, Brian S.; Lisgarten, John N.; Fenn, Ruth H.; Mason, Sax A.; Mills, Owen S.; Robinson, Peter M.; Watt, C. Ian F.","X-ray and neutron structure of 1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9,10-dihydro-10,10-dimethylanthracene-9-ol (P326); some pitfalls of automatic data collection","Acta Crystallographica Section B","2001","57","3","339","345","10.1107/S0108768100015184","","","","","","0.0493","0.0462","","0.132","0.1184","","","","0.779","0.779","0.779","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103621","17.42","","7.421","","8.939","","90","","90","","90","","1155.58","","150","1","150","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.103","0.103","","","","0.185","","","","","","1.2","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103622","17.549","","7.446","","8.959","","90","","90","","90","","1170.67","","250","1","250","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.093","0.093","","","","0.171","","","","","","1.182","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103623","17.576","","7.456","","8.963","","90","","90","","90","","1174.57","","280","1","280","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.121","0.121","","","","0.191","","","","","","1.294","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103624","17.589","","7.458","","8.967","","90","","90","","90","","1176.28","","290","1","290","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.097","0.097","","","","0.159","","","","","","1.218","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103625","17.595","","7.46","","8.968","","90","","90","","90","","1177.13","","295","1","295","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.094","0.094","","","","0.163","","","","","","1.245","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103626","17.601","","7.461","","8.968","","90","","90","","90","","1177.69","","300","1","300","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.09","0.09","","","","0.154","","","","","","1.209","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103627","17.608","","7.462","","8.97","","90","","90","","90","","1178.58","","305","1","305","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.099","0.099","","","","0.165","","","","","","1.291","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103628","17.614","","7.463","","8.971","","90","","90","","90","","1179.27","","310","1","310","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.101","0.101","","","","0.167","","","","","","1.23","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103629","17.621","","7.463","","8.972","","90","","90","","90","","1179.87","","315","1","315","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.102","0.102","","","","0.166","","","","","","1.27","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103630","17.629","","7.465","","8.974","","90","","90","","90","","1180.98","","320","1","320","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.103","0.103","","","","0.161","","","","","","1.279","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103631","17.639","","7.466","","8.975","","90","","90","","90","","1181.94","","330","1","330","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.101","0.101","","","","0.163","","","","","","1.287","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103632","17.648","","7.467","","8.976","","90","","90","","90","","1182.84","","335","1","335","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Urea-phosphoric acid","Urea-phosphoric acid 1:1 complex","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","AN0570","Wilson, Chick C.","Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)","Acta Crystallographica Section B","2001","57","3","435","439","10.1107/S0108768100018875","","neutron","","neutron","","0.101","0.101","","","","0.163","","","","","","1.261","","","","has coordinates","209498","2020-10-21","18:00:00",""
"2103633","18.274","0.003","9.887","0.002","14.021","0.002","90","","90.41","0.03","90","","2533.2","0.8","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H28 N2 O2 -","- C32 H28 N2 O2 -","- C128 H112 N8 O8 -","4","0.5","AN0579","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of binaphthol with picolines: structures, selectivity and kinetics of desolvation","Acta Crystallographica Section B","2001","57","3","394","398","10.1107/S010876810002108X","","","0.71073","MoKα","","0.0693","0.0415","","","","0.1105","","","","","","1.035","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103634","12.118","0.001","13.2614","0.001","16.581","0.001","90","0.001","103.448","0.002","90","0.001","2591.5","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C32 H28 N2 O2 -","- C32 H28 N2 O2 -","- C128 H112 N8 O8 -","4","1","AN0579","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of binaphthol with picolines: structures, selectivity and kinetics of desolvation","Acta Crystallographica Section B","2001","57","3","394","398","10.1107/S010876810002108X","","","0.71073","MoKα","","0.071","0.041","","","","0.1055","","","","","","1.021","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103635","18.119","0.003","10.812","0.002","25.665","0.005","90","0.001","90","0.001","90","0.001","5027.8","1.6","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C32 H28 N2 O2 -","- C32 H28 N2 O2 -","- C256 H224 N16 O16 -","8","1","AN0579","Nassimbeni, Luigi R.; Su, Hong","Inclusion compounds of binaphthol with picolines: structures, selectivity and kinetics of desolvation","Acta Crystallographica Section B","2001","57","3","394","398","10.1107/S010876810002108X","","","0.71073","MoKα","","0.086","0.043","","","","0.1122","","","","","","1.022","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103636","7.305","0.004","11.495","0.005","7.24","0.003","90","","109.71","0.05","90","","572.3","0.5","20","0.1","20","0.1","","","","","","","","4","P 1 c 1","P -2yc","7","NMBA","","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C28 H24 N4 O4 -","2","1","AN0580","Cole, Jacqueline M.; Howard, Judith A. K.; McIntyre, Garry J.","Influence of hydrogen bonding on the second harmonic generation effect: neutron diffraction study of 4-nitro-4'-methylbenzylidene aniline","Acta Crystallographica Section B","2001","57","3","410","414","10.1107/S0108768101002154","","neutron","1.2617","neutrons","","0.0326","0.0306","","0.047","0.0469","","","","1.96","1.995","1.995","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103637","15.35","0.0001","3.6115","0.0004","10.058","0.001","90","","109.56","0.007","90","","525.4","0.08","9.6","0.3","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Na0.282 O5 V2 -","- Na0.666667 O5 V2 -","- Na4 O30 V12 -","6","0.75","AV0034","Ozerov, Ruslan P.; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Volkov, Victor L.","Electron density in the sodium vanadium oxide bronze β-Na~<i>x~</i>V~2~O~5~ at 9K","Acta Crystallographica Section B","2001","57","3","244","250","10.1107/S0108768101002038","","","0.71069","MoKa","","","0.0156","","","0.011","","","","","1.979","1.979","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103638","15.231","0.005","6.778","0.003","8.626","0.003","90","","90","","90","","890.5","0.6","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","9a","4,6-Dimethoxy-3-methyl-1,3,5-triazine-2(3H)-thione","","- C6 H9 N3 O2 S -","- C6 H9 N3 O2 S -","- C24 H36 N12 O8 S4 -","4","0.5","AV0037","Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem","Topochemically controlled solid-state methyl rearrangement in thiocyanurates","Acta Crystallographica Section B","2001","57","3","428","434","10.1107/S0108768101005171","","","0.7107","MoKα","","0.1025","0.0609","","","","0.154","","","","","","1.104","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103639","7.657","0.003","14.361","0.007","8.433","0.004","90","","110.99","0.03","90","","865.8","0.7","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","9b","4,6-Dimethoxy-3-methyl-1,3,5-triazine-2(3H)-thion","","- C6 H9 N3 O2 S -","- C6 H9 N3 O2 S -","- C24 H36 N12 O8 S4 -","4","1","AV0037","Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem","Topochemically controlled solid-state methyl rearrangement in thiocyanurates","Acta Crystallographica Section B","2001","57","3","428","434","10.1107/S0108768101005171","","","0.7107","MoKα","","0.1344","0.0527","","","","0.1592","","","","","","1.075","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103640","7.7771","0.0008","7.9991","0.0007","14.9762","0.0016","90","","94.629","0.001","90","","928.63","0.16","300","2","300","2","","","","","","","","5","P 1 21 1","P 2yb","4","13","1-Methyl-6-methoxy-4-methlthio-1,3,5-triazine-2(1H)-thione","","- C6 H9 N3 O S2 -","- C6 H9 N3 O S2 -","- C24 H36 N12 O4 S8 -","4","2","AV0037","Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem","Topochemically controlled solid-state methyl rearrangement in thiocyanurates","Acta Crystallographica Section B","2001","57","3","428","434","10.1107/S0108768101005171","","","0.71073","MoKα","","0.0614","0.05","","","","0.1196","","","","","","1.051","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103641","15.712","0.007","6.73","0.003","8.731","0.004","90","","90","","90","","923.2","0.7","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","12","1-methyl-2,4-bismethylthio-1,3,5-triazine-6(1H)-one","","- C6 H9 N3 O S2 -","- C6 H9 N3 O S2 -","- C24 H36 N12 O4 S8 -","4","0.5","AV0037","Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem","Topochemically controlled solid-state methyl rearrangement in thiocyanurates","Acta Crystallographica Section B","2001","57","3","428","434","10.1107/S0108768101005171","","","0.7107","MoKα","","0.0763","0.049","","","","0.1171","","","","","","1.076","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103642","9.3255","0.0001","5.4503","0.0001","9.04","0.0001","90","0.001","101.474","0.001","90","0.001","450.291","0.011","100","1","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","BR0102","Zhurova, Elizabeth A.; Pinkerton, A. Alan","Chemical bonding in energetic materials: β-NTO","Acta Crystallographica Section B","2001","57","3","359","365","10.1107/S0108768100020048","","","0.56085","AgKα","","","0.0333","","","","0.0425","","","","","","1.132","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103643","17.43","0.02","7.43","0.02","8.97","0.02","90","","90","","90","","1161","4","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","urea phosphate","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","CA0006","Rodrigues, Bernardo Lages; Tellgren, Roland; Fernandes, Nelson G.","Experimental electron density of urea‒phosphoric acid (1/1) at 100K","Acta Crystallographica Section B","2001","57","3","353","358","10.1107/S0108768101004359","","neutron","1.207","neutron","","0.069","0.053","","","","0.053","","","","","","1.35","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103644","17.4527","0.0007","7.4465","0.0005","8.9589","0.0004","90","","90","","90","","1164.31","0.09","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","urea phosphate","","- C H7 N2 O5 P -","- C H7 N2 O5 P -","- C8 H56 N16 O40 P8 -","8","1","CA0006","Rodrigues, Bernardo Lages; Tellgren, Roland; Fernandes, Nelson G.","Experimental electron density of urea‒phosphoric acid (1/1) at 100K","Acta Crystallographica Section B","2001","57","3","353","358","10.1107/S0108768101004359","","","0.71073","MoKα","","0.0963","0.0577","","","","0.053","","","","","","0.69","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103645","10.069","0.0008","20.136","0.002","10.0329","0.0004","90","","90","","90.01","0.01","2034.2","0.3","177","","","","","","","","","","","4","P 1 1 21","P 2c","4","","","","- Be3 F12 K2 Mn2 -","- Be3 F12 K2 Mn2 -","- Be24 F96 K16 Mn16 -","8","4","CK0001","Guelylah, A.; Madariaga, G.; Petricek, V.; Breczewski, T.; Aroyo, M. I.; Bocanegra, E. H.","X-ray diffraction study of the phase transition of K~2~Mn~2~(BeF~4~)~3~: a new type of low-temperature structure for langbeinites","Acta Crystallographica Section B","2001","57","3","221","230","10.1107/S0108768100019960","","","0.71073","MoKα","","0.119","0.064","","0.056","","0.055","","","3.26","3.26","3.26","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103646","9.7105","0.0002","7.4691","0.0001","26.8992","0.0004","90","","90.368","0.001","90","","1950.92","0.06","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl32 Cs16 Hg8 -","8","2","CK0002","Bagautdinov, Bagautdin; Jobst, Andreas; Ludecke, Jens; van Smaalen, Sander","Structural basis for the phase transitions of Cs~2~HgCl~4~","Acta Crystallographica Section B","2001","57","3","231","236","10.1107/S0108768100020322","","","0.71073","Synchrotron","","0.0767","0.0529","","","","0.057","","","","1.27","1.27","1.49","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103647","10.398","0.006","8.662","0.002","15.393","0.006","90","","93.06","0.02","90","","1384.4","1","293","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","DL-Lysine complexed with glutaric acid","","","- C11 H22 N2 O6 -","- C11 H22 N2 O6 -","- C44 H88 N8 O24 -","4","1","DE0009","Saraswathi, N. T.; Manoj, N.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of <small>DL</small>- and <small>L</small>-lysine with glutaric acid","Acta Crystallographica Section B","2001","57","3","366","371","10.1107/S010876810100218X","","","1.5418","CuKα","","0.0414","0.0398","","","","0.1517","","","","","","1.301","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103648","9.044","0.001","9.044","0.001","14.943","0.003","90","","90","","120","","1058.5","0.3","293","2","293","2","","","","","","","","4","P 31","P 31","144","L-Lysine with glutaric acid","","","- C11 H22 N2 O6 -","- C11 H22 N2 O6 -","- C33 H66 N6 O18 -","3","1","DE0009","Saraswathi, N. T.; Manoj, N.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of <small>DL</small>- and <small>L</small>-lysine with glutaric acid","Acta Crystallographica Section B","2001","57","3","366","371","10.1107/S010876810100218X","","","1.5418","CuKα","","0.067","0.063","","","","0.1418","","","","","","1.185","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103649","8.27","0.001","11.579","0.002","25.019","0.004","90","","91.42","0.02","90","","2395","0.6","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","di(2-aminopyridine)-bis(cupferronato)cobalt(II)","di(2-aminopyridine)-bis(N-nitroso-N-phenylhydroxylaminato)-cobalt(II)","","- C22 H22 Co N8 O4 -","- C22 H22 Co N8 O4 -","- C88 H88 Co4 N32 O16 -","4","1","DE0010","Deák, Andrea; Kálmán, Alajos; Párkányi, László; Haiduc, Ionel","Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in supramolecular cobalt(II) and nickel(II) cupferronato complexes incorporating neutral N-donors with intermolecular NH~2~ connectors and solvent molecules","Acta Crystallographica Section B","2001","57","3","303","310","10.1107/S0108768101004426","","","0.71073","MoKα","","0.0981","0.0407","","","","0.1132","","","","","","0.962","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103650","8.321","0.001","11.535","0.002","24.852","0.002","90","","91.55","0.01","90","","2384.5","0.5","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","di(2-aminopyridine)-bis(cupferronato)nickel(II)","di(2-aminopyridine)-bis(N-nitroso-N-phenylhydroxylaminato)-nickel(II)","","- C22 H22 N8 Ni O4 -","- C22 H22 N8 Ni O4 -","- C88 H88 N32 Ni4 O16 -","4","1","DE0010","Deák, Andrea; Kálmán, Alajos; Párkányi, László; Haiduc, Ionel","Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in supramolecular cobalt(II) and nickel(II) cupferronato complexes incorporating neutral N-donors with intermolecular NH~2~ connectors and solvent molecules","Acta Crystallographica Section B","2001","57","3","303","310","10.1107/S0108768101004426","","","0.71073","MoKα","","0.0926","0.0359","","","","0.0947","","","","","","0.93","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103651","10.225","0.001","10.214","0.002","14.163","0.001","73.34","0.009","68.18","0.008","70.45","0.013","1271.6","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Di-(2,6-diamino-4-phenyl-1,3,5-triazine)-bis(N-nitroso-N- phenylhydroxylaminato)-cobalt(II) di-ethanol-bis(N-nitroso-N- phenylhydroxylaminato)-cobalt(II)","","- C23 H25 Co N9 O5 -","- C23 H25 Co N9 O5 -","- C46 H50 Co2 N18 O10 -","2","1","DE0010","Deák, Andrea; Kálmán, Alajos; Párkányi, László; Haiduc, Ionel","Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in supramolecular cobalt(II) and nickel(II) cupferronato complexes incorporating neutral N-donors with intermolecular NH~2~ connectors and solvent molecules","Acta Crystallographica Section B","2001","57","3","303","310","10.1107/S0108768101004426","","","0.7107","MoKα","","0.0577","0.036","","","","0.1055","","","","","","0.978","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103652","7.45067","0.00012","14.1768","0.0002","7.21007","0.00012","97.19","0.0013","118.473","0.0011","80.6428","0.0013","659.553","0.019","295","","295","","","","","","","","","3","P -1","-P 1","2","","bismuth lead oxide","","?","- Bi4.91 O10.5 Pb3.09 -","- Bi9.82 O21 Pb6.18 -","2","1","LC0030","Righi, Lara; Calestani, Gianluca; Gemmi, Mauro; Migliori, Andrea; Bettinelli, Marco","Neutron diffraction study of φ-Bi~8~Pb~5~O~17~: structure refinement and analysis of cationic ordering","Acta Crystallographica Section B","2001","57","3","237","243","10.1107/S0108768101001628","","neutron","1.594","neutron","","","","","","","","","","1.38","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103653","11.02","0.03","10.27","0.02","10.85","0.02","90","","90","","90","","1228","5","295","","295","","","","","","","","","7","P n m a","-P 2ac 2n","62","BCCDBr(38%)","38% Brominated Betaine Calcium Chloride Dihydrate","","- C5 H15 Br0.72 Ca Cl1.28 N O4 -","- C5 H15 Br0.72 Ca Cl1.28 N O4 -","- C20 H60 Br2.88 Ca4 Cl5.12 N4 O16 -","4","0.5","LC0032","Vieira, L. G.; Hernandez, O.; Ribeiro, J. L.; Cousson, A.; Kiat, J.-M.; Chaves, M. R.; Almeida, A.; Klöpperpieper, A.","Structure of the X-phase of 38% brominated betaine calcium chloride dihydrate","Acta Crystallographica Section B","2001","57","3","296","302","10.1107/S0108768101001525","","neutron","1.531","Neutron","","","0.0517","","","","0.0417","","","","","","1.0292","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103654","11.04","0.03","10.22","0.03","10.55","0.02","90","","90","","90","","1190","5","20","","20","","","","","","","","","7","","P 2ac 2ab (x,y,z+1/4)","19","BCCDBr(38%)","38% Brominated Betaine Calcium Chloride Dihydrate","","- C5 H15 Br0.77 Ca Cl1.23 N O4 -","- C5 H15 Br0.773 Ca Cl1.227 N O4 -","- C20 H60 Br3.092 Ca4 Cl4.908 N4 O16 -","4","","LC0032","Vieira, L. G.; Hernandez, O.; Ribeiro, J. L.; Cousson, A.; Kiat, J.-M.; Chaves, M. R.; Almeida, A.; Klöpperpieper, A.","Structure of the X-phase of 38% brominated betaine calcium chloride dihydrate","Acta Crystallographica Section B","2001","57","3","296","302","10.1107/S0108768101001525","","neutron","0.8308","Neutron","","","0.0508","","","","0.0405","","","","","","1.0715","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103655","12.0626","0.0006","41.714","0.001","5.4588","0.0003","73.388","0.004","100.408","0.005","118.274","0.004","2314.7","0.2","293","","293","","","","","","","","","3","P -1","-P 1","2","β-trimyristin (MMM)","β-1,2,3-tri-tetradecanoyl-glycerol","","- C45 H86 O6 -","- C45 H86 O6 -","- C90 H172 O12 -","2","1","NA0112","van Langevelde, Arjen; Peschar, René; Schenk, Henk","Structure of β-trimyristin and β-tristearin from high-resolution X-ray powder diffraction data","Acta Crystallographica Section B","2001","57","3","372","377","10.1107/S0108768100019121","","","0.699716","synchrotron","","","","","","","","","","3.9","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103656","12.0053","0.0007","51.902","0.002","5.445","0.0003","73.752","0.005","100.256","0.006","117.691","0.005","2879.6","0.3","293","","293","","","","","","","","","3","P -1","-P 1","2","β-tristearin (SSS)","β-1,2,3-tri-octadecanoyl-glycerol","","- C57 H110 O6 -","- C57 H110 O6 -","- C114 H220 O12 -","2","1","NA0112","van Langevelde, Arjen; Peschar, René; Schenk, Henk","Structure of β-trimyristin and β-tristearin from high-resolution X-ray powder diffraction data","Acta Crystallographica Section B","2001","57","3","372","377","10.1107/S0108768100019121","","","0.650515","synchrotron","","","","","","","","","","4.4","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103657","8.226","0.004","8.226","0.004","11.019","0.004","90","","90","","120","","645.7","0.5","293","","293","","","","","","","","","4","","","","octane+urea inclusion compound","","","- C13.144 H40.074 N12 O6 -","","","6","","NA0114","Peral, I.; Madariaga, G.; Petricek, V.; Breczewski, T.","Superspace description of the structure of the composite crystal urea/<i>n</i>-octane at room temperature","Acta Crystallographica Section B","2001","57","3","378","385","10.1107/S0108768100020218","","","0.71073","MoKα","","0.0807","0.0551","","","","0.0633","","","","2.54","2.54","3.14","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103658","9.4478","0.0004","11.7644","0.0004","25.9024","0.0012","90","","101.969","0.002","90","","2816.4","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-Diazabicyclo[2.2.2]octane‒3,5-dihydroxybenzoic acid‒water (1/1/1)","","- C13 H20 N2 O5 -","- C13 H20 N2 O5 -","- C104 H160 N16 O40 -","8","2","NA0115","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher","Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2001","57","3","329","338","10.1107/S0108768100019832","","","0.71073","MoKα","","0.1039","0.0538","","","","0.1313","","","","","","1.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103659","7.7793","0.0003","8.1656","0.0003","9.0662","0.0004","104.981","0.002","97.134","0.002","98.066","0.002","543.02","0.04","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Piperazinee‒3,5-dihydroxybenzoic acid‒water (1/2/4)","","- C18 H30 N2 O12 -","- C18 H28.94 N2 O12 -","- C18 H28.94 N2 O12 -","1","0.5","NA0115","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher","Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2001","57","3","329","338","10.1107/S0108768100019832","","","0.71073","MoKα","","0.0433","0.037","","","","0.0957","","","","","","1.055","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103660","8.0804","0.0003","10.6021","0.0006","11.3988","0.0006","90","","109.243","0.003","90","","921.97","0.08","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,2-Diaminoethane‒3,5-dihydroxybenzoic acid‒water (1/2/2)","","- C16 H24 N2 O10 -","- C16 H23.496 N2 O10.004 -","- C32 H46.992 N4 O20.008 -","2","0.5","NA0115","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher","Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions","Acta Crystallographica Section B","2001","57","3","329","338","10.1107/S0108768100019832","","","0.71073","MoKα","","0.0509","0.041","","","","0.1125","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103661","24.7736","0.0006","7.6525","0.0003","14.0096","0.0005","90","","114.375","0.0013","90","","2419.2","0.14","150","0.1","150","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Triaqua-N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidine-2-yl) glycinatolithium,","","- C7 H14 Li N5 O7 -","- C7 H14 Li N5 O7 -","- C56 H112 Li8 N40 O56 -","8","1","NA0116","Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher","Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2001","57","3","317","328","10.1107/S0108768100020280","","","0.71073","MoKα","","0.0663","0.0449","","","","0.1214","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103662","7.5702","0.0001","11.5237","0.0002","13.3743","0.0003","104.435","0.0008","97.8415","0.0008","103.5","0.0007","1074.95","0.03","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Triaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinato]disodium","","- C7 H11 N5 Na O5.5 -","- C7 H11 N5 Na O5.5 -","- C28 H44 N20 Na4 O22 -","4","2","NA0116","Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher","Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2001","57","3","317","328","10.1107/S0108768100020280","","","0.71073","MoKα","","0.0601","0.0468","","","","0.1362","","","","","","1.041","","","","has coordinates","183154","2020-10-21","18:00:00",""
"2103663","7.8114","0.0002","16.4811","0.0005","8.556","0.0002","90","","100.408","0.002","90","","1083.38","0.05","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Aqua-N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinatopotassium","","- C7 H10 K N5 O5 -","- C7 H10 K N5 O5 -","- C28 H40 K4 N20 O20 -","4","1","NA0116","Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher","Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2001","57","3","317","328","10.1107/S0108768100020280","","","0.71073","MoKα","","0.0583","0.0416","","","","0.1079","","","","","","1.072","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103664","7.4476","0.0003","8.2351","0.0004","12.6372","0.0005","105.258","0.002","92.153","0.003","108.94","0.02","700.8","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Tetraaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinato]manganese(II) hexahydrate","","- C14 H36 Mn N10 O18 -","- C14 H36 Mn N10 O18 -","- C14 H36 Mn N10 O18 -","1","0.5","NA0116","Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher","Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2001","57","3","317","328","10.1107/S0108768100020280","","","0.71073","MoKα","","0.0457","0.04","","","","0.1066","","","","","","1.097","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103665","14.185","0.006","14.185","0.006","10.978","0.001","90","","90","","120","","1913","1.2","293","","","","","","","","","","","4","","","","octanedioic acid+urea inclusion compound","","","- C13.144 H36.502 N12 O9.572 -","","","18","","NA0117","Peral, I.; Madariaga, G.; Petříček, V.; Breczewski, T.","Average structure of the composite crystal urea/octanedioic acid at room temperature within the superspace formalism","Acta Crystallographica Section B","2001","57","3","386","393","10.1107/S0108768101002166","","","0.71073","MoKα","","0.2089","0.0591","","","","0.0601","","","","6.05","6.05","8.84","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103666","7.393","0.0004","19.95","0.001","12.163","0.0006","90","","97.77","0.004","90","","1777.45","0.16","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid monoamide","","- C18 H15.3 N O7.15 -","- C18 H14.85 N O7.15 -","- C72 H59.4 N4 O28.6 -","4","2","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0805","0.0381","","","","0.072","","","","","","0.842","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103667","8.7977","0.0008","10.752","0.001","20.177","0.002","90","","90","","90","","1908.6","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N-methylamide)","","- C19 H19 N O8 -","- C19 H19 N O8 -","- C76 H76 N4 O32 -","4","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","1.54178","CuKα","","0.0365","0.0275","","","","0.0755","","","","","","1.079","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103668","8.6699","0.0006","12.0105","0.0007","18.657","0.001","90","","90","","90","","1942.8","0.2","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N,N-dimethylamide)","","- C20 H19 N O7 -","- C20 H19 N O7 -","- C80 H76 N4 O28 -","4","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0605","0.0509","","","","0.1173","","","","","","1.129","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103669","8.9153","0.0006","11.758","0.001","17.976","0.001","90","","90","","90","","1884.4","0.2","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid N,N-dimethyldiamide","","- C20 H20 N2 O6 -","- C20 H20 N2 O6 -","- C80 H80 N8 O24 -","4","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0871","0.049","","","","0.0992","","","","","","0.977","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103670","8.901","0.001","11.272","0.001","10.414","0.001","90","","99.47","0.01","90","","1030.62","0.18","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid N,N,N'-trimethyldiamide","","- C21 H22 N2 O6 -","- C21 H22 N2 O6 -","- C42 H44 N4 O12 -","2","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0426","0.0305","","","","0.0837","","","","","","1.039","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103671","7.193","0.001","14.515","0.002","18.083","0.002","90","","90","","90","","1888","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid monoamide monomethylester","","- C19 H17 N O7 -","- C19 H17 N O7 -","- C76 H68 N4 O28 -","4","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0465","0.0315","","","","0.0897","","","","","","1.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103672","8.127","0.001","14.109","0.002","8.733","0.001","90","","97.97","0.01","90","","991.7","0.2","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N,N-dimethylamide) monomethylester","","- C21 H21 N O7 -","- C21 H21 N O7 -","- C42 H42 N2 O14 -","2","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","1.54178","CuKα","","0.0341","0.0326","","","","0.0893","","","","","","1.062","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103673","7.749","0.002","14.144","0.004","9.063","0.002","90","","110.34","0.02","90","","931.4","0.4","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","N,N-Dimethyl(2R,3S)-2,3-dibenzoyloxy-3-cyanopropanamide","","- C20 H18 N2 O5 -","- C20 H18 N2 O5 -","- C40 H36 N4 O10 -","2","1","NA0118","Rychlewska, Urszula; Warżajtis, Beata","Interplay between dipolar, stacking and hydrogen-bond interactions in the crystal structures of unsymmetrically substituted esters, amides and nitriles of (<i>R</i>,<i>R</i>)-<i>O</i>,<i>O</i>'-dibenzoyltartaric acid","Acta Crystallographica Section B","2001","57","3","415","427","10.1107/S010876810100430X","","","0.71073","MoKα","","0.0962","0.0435","","","","0.1065","","","","","","1.005","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103674","18.873","0.002","6.5212","0.0009","4.998","0.0007","90","","90","","90","","615.13","0.14","110","2","110","2","","","","","","","","4","P c a 21","P 2c -2ac","29","meta-nitroaniline","3-nitro-phenylamine","","- C6 H6 N2 O2 -","- C6 H6 N2 O2 -","- C24 H24 N8 O8 -","4","1","NS0004","Wójcik, Grażyna; Holband, Jolanta","Variable-temperature crystal structure studies of <i>m</i>-nitroaniline","Acta Crystallographica Section B","2001","57","3","346","352","10.1107/S010876810100489X","","","0.71073","MoKα","","0.0413","0.0397","","","","0.108","","","","","","1.101","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103675","14.636","0.008","21.637","0.01","23.45","0.03","90","","90","","90","","7426","11","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Complex of (R)1,7-Dioxaspiro[5.5]undecane/ Hexakis(2,3,6-tri-O-methyl)-alpha-cyclodextrin","","","- C63 H119.65 O37.13 -","- C63 H121.66 O37.13 -","- C252 H486.64 O148.52 -","4","1","NS0005","Makedonopoulou, Stella; Yannakopoulou, Konstantina; Mentzafos, Demetrios; Lamzin, Victor; Popov, Alexander; Mavridis, Irene M.","Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-<i>O</i>-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2001","57","3","399","409","10.1107/S0108768101001963","","","0.55","","","0.0294","0.0289","","","","0.0823","","","","","","1.079","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103676","10.936","0.007","25.53","0.02","29.64","0.04","90","","90","","90","","8275","14","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Complex of (S)1,7-Dioxaspiro[5.5]undecane/ Heptakis (2,3,6-tri-Omethyl)-beta-cyclodextrin","","","- C72 H129.14 O37.57 -","- C72 H137.39 O37.57 -","- C288 H549.56 O150.28 -","4","1","NS0005","Makedonopoulou, Stella; Yannakopoulou, Konstantina; Mentzafos, Demetrios; Lamzin, Victor; Popov, Alexander; Mavridis, Irene M.","Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-<i>O</i>-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin","Acta Crystallographica Section B","2001","57","3","399","409","10.1107/S0108768101001963","","","0.65","","","0.0694","0.0624","","","","0.1831","","","","","","1.042","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103677","9.991","0.005","8.531","0.006","14.359","0.005","90","","90","","90","","1223.9","1.1","295","","295","","","","","","","","","5","P c a 21","P 2c -2ac","29","dinitratotripyrimidinecopper(II)","catena-dinitrato-[m-pyrimidine-N1:N3]-(pyrimidine-N1)-copper(II)","","- C8 H8 Cu N6 O6 -","- C8 H8 Cu N6 O6 -","- C32 H32 Cu4 N24 O24 -","4","1","OA0034","Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Dipyrimidine‒copper(II) dinitrate complexes showing magnetic interactions","Acta Crystallographica Section B","2001","57","3","288","295","10.1107/S0108768101002737","","","0.71073","MoKα","","0.0303","0.0286","","","","0.0782","","","","","","1.038","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103678","10","0.002","8.4519","0.0002","14.187","0.002","90","","90","","90","","1199.1","0.3","100","","100","","","","","","","","","5","P c a 21","P 2c -2ac","29","","catena-dinitrato-[m-pyrimidine-N1:N3]-(pyrimidine-N1)-copper(II)","","- C8 H8 Cu N6 O6 -","- C8 H8 Cu N6 O6 -","- C32 H32 Cu4 N24 O24 -","4","1","OA0034","Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Dipyrimidine‒copper(II) dinitrate complexes showing magnetic interactions","Acta Crystallographica Section B","2001","57","3","288","295","10.1107/S0108768101002737","","","0.71073","MoKα","","0.0835","0.0384","","","","0.0339","","","","","","1.236","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103679","12.408","0.008","11.511","0.009","7.518","0.009","90","","114.99","0.05","90","","973.3","1.6","294","","294","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","diaquadinitratodipyrimidinecopper(II)","catena-diaquadinitrato-[m-pyrimidine-N1:N1]-copper(II)","","- C4 H8 Cu N4 O8 -","- C4 H8 Cu N4 O8 -","- C16 H32 Cu4 N16 O32 -","4","0.5","OA0034","Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Dipyrimidine‒copper(II) dinitrate complexes showing magnetic interactions","Acta Crystallographica Section B","2001","57","3","288","295","10.1107/S0108768101002737","","","0.71073","MoKα","","0.0292","0.0285","","","","0.0821","","","","","","1.152","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103680","7.1658","0.0012","14.105","0.002","7.5358","0.0014","90","","114.324","0.012","90","","694.1","0.2","296","","296","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","diaquadinitratodipyrimidinecopper(II)","diaquadinitratodipyrimidinecopper(II)","","- C8 H12 Cu N6 O8 -","- C8 H12 Cu N6 O8 -","- C16 H24 Cu2 N12 O16 -","2","0.5","OA0034","Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Dipyrimidine‒copper(II) dinitrate complexes showing magnetic interactions","Acta Crystallographica Section B","2001","57","3","288","295","10.1107/S0108768101002737","","","0.71073","MoKα","","0.0603","0.0517","","","","0.148","","","","","","1.079","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103681","5.083","0.003","7.881","0.005","8.863","0.005","81.72","0.05","84.78","0.05","89.59","0.05","349.9","0.4","295","","","","","","","","","","","5","P 1","P 1","1","","","","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","1","1","OS0070","Olovsson, I.; Ptasiewicz-Bak, H.; Gustafsson, T.; Majerz, I.","Asymmetric hydrogen bonds in centrosymmetric environment: neutron study of very short hydrogen bonds in potassium hydrogen dichloromaleate","Acta Crystallographica Section B","2001","57","3","311","316","10.1107/S0108768101003779","","neutron","1.207","neutron","","","0.0638","","","","0.0817","","","","","","1.0383","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103682","5.022","0.002","7.827","0.004","8.838","0.004","80.99","0.02","85.13","0.02","88.95","0.02","341.9","0.3","30","","","","","","","","","","","5","P 1","P 1","1","","","","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","- C8 H2 Cl4 K2 O8 -","1","1","OS0070","Olovsson, I.; Ptasiewicz-Bak, H.; Gustafsson, T.; Majerz, I.","Asymmetric hydrogen bonds in centrosymmetric environment: neutron study of very short hydrogen bonds in potassium hydrogen dichloromaleate","Acta Crystallographica Section B","2001","57","3","311","316","10.1107/S0108768101003779","","neutron","1.207","neutron","","","0.058","","","","0.0805","","","","","","1.7718","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103683","23.51","0.004","23.51","0.004","5.025","0.001","90","","90","","90","","2777.4","0.9","170","0.5","","","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- Ca2 Co O7 Si2 -","- Ca2 Co O7 Si2 -","- Ca36 Co18 O126 Si36 -","18","4.5","SN0009","Hagiya, Kenji; Kusaka, Katsuhiro; Ohmasa, Masaaki; Iishi, Kazuaki","Commensurate structure of Ca~2~CoSi~2~O~7~, a new twinned orthorhombic structure","Acta Crystallographica Section B","2001","57","3","271","277","10.1107/S010876810100101X","","","0.71073","MoKα","","0.084","0.084","","0.139","","0.139","","","","","","1.21","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103684","12.6551","0.0018","12.6551","0.0018","8.734","0.0017","90","","90","","90","","1398.8","0.4","150","","150","","","","","","","","","4","P 42/n c m :2","-P 4ac 2ac","138","","","","- C10 H8 Br4 O4 -","- C10 H8 Br4 O4 -","- C40 H32 Br16 O16 -","4","0.25","BM0041","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family: the key role of water in the structure of 2,3,5,6-tetrabromo-<i>trans</i>-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol dihydrate determined by X-ray and neutron diffraction at 150K","Acta Crystallographica Section B","2001","57","4","560","566","10.1107/S0108768101008412","","neutron","","neutron","","0.0607","0.0607","","","","0.0819","","","","","","6.188","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103685","12.6551","0.0018","12.6551","0.0018","8.734","0.0017","90","","90","","90","","1398.8","0.4","150","","150","","","","","","","","","4","P 42/n c m :2","-P 4ac 2ac","138","","","","- C10 H8 Br4 O4 -","- C10 H8 Br4 O4 -","- C40 H32 Br16 O16 -","4","0.25","BM0041","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family: the key role of water in the structure of 2,3,5,6-tetrabromo-<i>trans</i>-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol dihydrate determined by X-ray and neutron diffraction at 150K","Acta Crystallographica Section B","2001","57","4","560","566","10.1107/S0108768101008412","","","0.71073","MoKα","","0.0219","0.0201","","","","0.0532","","","","","","1.224","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103686","13.089","0.002","5.329","0.001","15.921","0.006","90","0.2","108.57","0.02","90","0.2","1052.7","0.5","100","5","100","5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Δ,L-Alanyl-L,D-methionine","","- C8 H16 N2 O3 S -","- C8 H16 N2 O3 S -","- C32 H64 N8 O12 S4 -","4","1","BM0043","Guillot, Régis; Muzet, Nicolas; Dahaoui, Slimane; Lecomte, Claude; Jelsch, Christian","Experimental and theoretical charge density of <small>DL</small>-alanyl-methionine","Acta Crystallographica Section B","2001","57","4","567","578","10.1107/S0108768101007212","","","0.7107","MoKα","","0.0302","0.0302","","","","0.0253","","","","","","1.52","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103687","10.8901","0.0017","7.8842","0.0013","8.0619","0.0013","90","","104.228","0.003","90","","670.96","0.19","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Li2(1,5NDS).2H2O","Dilithium 1,5-naphthalenedisulfonate dihydrate","","- C10 H10 Li2 O8 S2 -","- C10 H10 Li2 O8 S2 -","- C20 H20 Li4 O16 S4 -","2","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0386","0.0349","","","","0.1006","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103688","11.6398","0.0017","5.5507","0.0008","10.7148","0.0016","90","","96.187","0.003","90","","688.24","0.17","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Na2(1,5NDS).2H2O","disodium 1,5-naphthalenedisulfonate hihydrate","","- C10 H10 Na2 O8 S2 -","- C10 H10 Na2 O8 S2 -","- C20 H20 Na4 O16 S4 -","2","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0344","0.0311","","","","0.0918","","","","","","1.056","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103689","11.0278","0.0018","8.5748","0.0014","7.9845","0.0013","90","","102.631","0.003","90","","736.8","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","K2(1,5NDS).2H2O","dipotassium 1,5-naphthalenedisulfonate dihydrate","","- C10 H10 K2 O8 S2 -","- C10 H10 K2 O8 S2 -","- C20 H20 K4 O16 S4 -","2","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0379","0.033","","","","0.0939","","","","","","1.099","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103690","13.1955","0.0008","6.6981","0.0004","9.6616","0.0006","90","","92.304","0.001","90","","853.25","0.09","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Mg(H2O)6(C10H6(SO3)2)","(hexaaqua)-magnesium(II) 1,5-naphthalenedisulfonate","","- C10 H18 Mg O12 S2 -","- C10 H18 Mg O12 S2 -","- C20 H36 Mg2 O24 S4 -","2","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0301","0.0282","","","","0.0858","","","","","","1.049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103691","7.8971","0.0008","8.175","0.0008","11.2358","0.0011","73.945","0.002","83.063","0.002","83.435","0.002","689.48","0.12","293","2","293","2","","","","","","","","5","P -1","-P 1","2","Ca(1,5NDS).2H2O","calcium 1,5-naphthalenedisulfonate dihydrate","","- C10 H10 Ca O8 S2 -","- C10 H10 Ca O8 S2 -","- C20 H20 Ca2 O16 S4 -","2","1","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0376","0.0343","","","","0.1011","","","","","","1.086","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103692","9.5424","0.0011","21.705","0.002","5.8137","0.0007","90","","90","","90","","1204.1","0.2","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Sr(1,5NDS).H2O","strontium 1,5-naphthalenedisulfonate monohydrate","","- C10 H8 O7 S2 Sr -","- C10 H8 O7 S2 Sr -","- C40 H32 O28 S8 Sr4 -","4","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0295","0.0225","","","","0.059","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103693","9.7662","0.0014","22.08","0.003","5.987","0.0008","90","","90","","90","","1291","0.3","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","Ba(1,5NDS).H2O","barium 1,5-naphthalenedisulfonate monohydrate","","- C10 H8 Ba O7 S2 -","- C10 H8 Ba O7 S2 -","- C40 H32 Ba4 O28 S8 -","4","0.5","BM0044","Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming","Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate","Acta Crystallographica Section B","2001","57","4","520","530","10.1107/S010876810100862X","","","0.71073","MoKα","","0.0273","0.0226","","","","0.0556","","","","","","1.013","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103694","7.758","0.001","15.55","0.002","17.179","0.002","90","","110.72","0.01","90","","1938.4","0.4","293","1","293","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7-b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C100 H56 N8 O16 -","4","1","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.088","0.066","","","","0.167","","","","","","1.06","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103695","15.444","0.003","15.513","0.004","17.111","0.004","90","","110.04","0.01","90","","3851.3","1.6","295","1","295","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C200 H112 N16 O32 -","8","2","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.132","0.076","","","","0.191","","","","","","1.06","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103696","15.383","0.002","15.424","0.003","17.026","0.003","90","","109.31","0.01","90","","3812.5","1.1","273","1","273","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7-b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C200 H112 N16 O32 -","8","2","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.081","0.052","","","","0.13","","","","","","1.06","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103697","15.372","0.002","15.414","0.003","17.004","0.003","90","","109.24","0.01","90","","3804","1.1","250","1","250","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C200 H112 N16 O32 -","8","2","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.078","0.051","","","","0.126","","","","","","1.06","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103698","8.012","0.001","16.171","0.002","18.28","0.002","80.78","0.01","83.45","0.01","84.07","0.01","2313.8","0.5","294","1","294","1","","","","","","","","3","P -1","-P 1","2","","7b-triisopropylsilylfluoradene","","- C28 H32 Si -","- C28.0015 H32 Si -","- C112.006 H128 Si4 -","4","2","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.063","0.055","","","","0.144","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103699","7.722","0.002","15.513","0.004","17.111","0.004","90","","110.04","0.01","90","","1925.6","0.8","295","1","295","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7b-(2,4-dinitrophenyl)fluoradene","","- C25 H14 N2 O4 -","- C25 H14 N2 O4 -","- C100 H56 N8 O16 -","4","1","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.113","0.086","","","","0.185","","","","","","1.03","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103700","8.012","0.001","16.171","0.002","18.28","0.002","80.78","0.01","83.45","0.01","84.07","0.01","2313.8","0.5","294","1","294","1","","","","","","","","3","B -1","-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)","2","","7b-triisopropylsilylfluoradene","","- C28 H32 Si -","- C28.006 H32 Si -","- C112.024 H128 Si4 -","4","","BS0015","Xia, Aibing; Selegue, John P.; Carrillo, Alberto; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt","Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition","Acta Crystallographica Section B","2001","57","4","507","516","10.1107/S0108768101008631","","","0.71073","MoKα","","0.088","0.082","","","","0.206","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2103701","16.0665","0.0015","12.5929","0.0011","9.644","0.0011","90","","94.626","0.009","90","","1944.9","0.3","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","[(R)-1-cyanoethyl](pyridine)bis(dimethylglyoximato)cobalt(III) initial","","- C16 H23 Co N6 O4 -","- C16 H23 Co N6 O4 -","- C64 H92 Co4 N24 O16 -","4","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","","0.71073","MoKα","","0.0911","0.0522","","","","0.1733","","","","","","1.019","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103702","16.023","0.005","12.6272","0.0018","9.628","0.002","90","","94.23","0.02","90","","1942.7","0.8","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","[(R)-1-cyanoethyl](pyridine)bis(dimethylglyoximato)cobalt(III) irradiated","","- C16 H23 Co N6 O4 -","- C16 H23 Co N6 O4 -","- C64 H92 Co4 N24 O16 -","4","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","","0.71073","MoKα","","0.1137","0.0438","","","","0.155","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103703","16.023","0.005","12.627","0.002","9.628","0.002","90","","94.23","0.02","90","","1942.7","0.8","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","[(R)-1-cyanoethyl](pyridine)bis(dimethylglyoximato)cobalt(III) irradiated","","- C16 H22 Co D N6 O4 -","- C16 H22 Co D N6 O4 -","- C64 H88 Co4 D4 N24 O16 -","4","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","neutron","1.06","Neutron","","0.1321","0.132","","0.3278","0.3276","","","","3.303","3.311","3.311","","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103704","11.4309","0.0012","11.6591","0.0006","30.701","0.003","90","","90","","90","","4091.6","0.6","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","[(R,S)-1-cyanoethyl](piperidine)bis(dimethylglyoximato)cobalt(III) initial","","- C16 H29 Co N6 O4 -","- C16 H29 Co N6 O4 -","- C128 H232 Co8 N48 O32 -","8","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","","0.71073","MoKα","","0.0893","0.0837","","","","0.2523","","","","","","1.766","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103705","11.4039","0.0002","11.7354","0.0002","30.7446","0.0001","90","","90","","90","","4114.53","0.1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","[(R,S)-1-cyanoethyl](piperidine)bis(dimethylglyoximato)cobalt(III) irradiated","","- C16 H29 Co N6 O4 -","- C16 H29 Co N6 O4 -","- C128 H232 Co8 N48 O32 -","8","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","","0.71073","MoKα","","0.0842","0.0454","","","","0.0966","","","","","","1.011","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103706","11.4039","0.0002","11.7354","0.0001","30.7446","0.0002","90","","90","","90","","4114.53","0.08","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","[(R,S)-1-cyanoethyl](piperidine)bis(dimethylglyoximato)cobalt(III) irradiated","","- C16 H28 Co D N6 O4 -","- C16 H28 Co D N6 O4 -","- C128 H224 Co8 D8 N48 O32 -","8","2","BS0016","Ohhara, Takashi; Uekusa, Hidehiro; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. III. Photoracemization of 1-cyanoethyl cobaloxime complexes","Acta Crystallographica Section B","2001","57","4","551","559","10.1107/S0108768101006838","","neutron","1.06","Neutron","","0.1043","0.1036","","","","0.268","","","","","","1.158","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103707","11.693","0.002","7.225","0.001","7.902","0.002","90","","103.7","0.03","90","","648.6","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","cis(1R*,2S*)-2-hydroxy-1-cyclopentanecarboxamide","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","1.54178","CuKα","","0.0437","0.0406","","","","0.1272","","","","","","1.138","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103708","9.879","0.002","8.41","0.002","8.25","0.002","90","","90","","90","","685.4","0.3","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","trans(1S*,2S*)-2-hydroxy-1-cyclopentanecarboxamide","","- C6 H11 N O2 -","- C6 H11 N O2 -","- C24 H44 N4 O8 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","1.54178","CuKα","","0.0479","0.034","","","","0.1133","","","","","","0.86","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103709","13.246","0.005","6.988","0.002","13.299","0.006","90","","113.78","0.08","90","","1126.5","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(1S*,2S*,4R*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxamide","","- C10 H19 N O2 -","- C10 H19 N O2 -","- C40 H76 N4 O8 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","0.7107","MoKα","","0.1804","0.0502","","","","0.1657","","","","","","0.948","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103710","5.931","0.001","6.2","0.001","15.951","0.003","84.3","0.04","89.97","0.04","62.28","0.04","516","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","(1R*,2S*,4R*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic acid","","- C10 H18 O3 -","- C10 H18 O3 -","- C20 H36 O6 -","2","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","0.7107","MoKα","","0.091","0.0477","","","","0.1776","","","","","","1.147","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103711","16.862","0.002","6.104","0.001","10.519","0.003","90","","107.03","0.04","90","","1035.2","0.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","(1S*,2R*,4R*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic acid","","- C10 H18 O3 -","- C10 H18 O3 -","- C40 H72 O12 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","1.54178","CuKα","","0.0732","0.0541","","","","0.1688","","","","","","0.951","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103712","6.17","0.002","21.749","0.002","7.892","0.001","90","","105.57","0.04","90","","1020.2","0.4","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","(1S*,2R*,5R*)-5-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic acid","","- C10 H18 O3 -","- C10 H18 O3 -","- C40 H72 O12 -","4","1","DE0011","Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc","Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives","Acta Crystallographica Section B","2001","57","4","539","550","10.1107/S0108768101006723","","","0.7107","MoKα","","0.0976","0.0474","","","","0.1875","","","","","","0.932","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103713","3.387","0.001","3.387","0.001","6.703","0.002","90","","90","","120","","66.59","0.01","293","","293","","","","","","","","","3","","","","","","","- C3.2 B1.1 Sc2 -","","","1","","JS0110","Onoda, Mitsuko; Shi, Ying; Leithe-Jasper, A.; Tanaka, Takaho","Structure refinement of the layered composite crystal Sc~2~B~1.1~C~3.2~ in a five-dimensional formalism","Acta Crystallographica Section B","2001","57","4","449","457","10.1107/S0108768101006607","","","0.7093","MoKα","","","0.053","","","0.048","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103714","7.019","0.002","7.472","0.002","9.498","0.002","90","","99.94","0.02","90","","490.7","0.2","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Copper(II) Hydrogenmalonate Dihydrate","","- C6 H10 Cu O10 -","- C6 H10 Cu O10 -","- C12 H20 Cu2 O20 -","2","0.5","LC0029","Lenstra, A. T. H.; Kataeva, O. N.","Structures of copper(II) and manganese(II) di(hydrogen malonate) dihydrate; effects of intensity profile truncation and background modelling on structure models","Acta Crystallographica Section B","2001","57","4","497","506","10.1107/S0108768101004050","","","0.71073","Mo-Kα","","0.073","0.048","","0.041","","0.052","","","3.059","","","4.862","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103715","7.0655","0.0007","7.5017","0.0008","9.676","0.001","90","","100.88","0.02","90","","503.64","0.1","294","","294","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Copper(II) bis(hydrogenmalonate) dihydrate","","- C6 H10 Cu O10 -","- C6 H10 Cu O10 -","- C12 H20 Cu2 O20 -","2","0.5","LC0029","Lenstra, A. T. H.; Kataeva, O. N.","Structures of copper(II) and manganese(II) di(hydrogen malonate) dihydrate; effects of intensity profile truncation and background modelling on structure models","Acta Crystallographica Section B","2001","57","4","497","506","10.1107/S0108768101004050","","","0.71073","Mo-Kα","","0.083","0.083","","0.065","","0.064","","","4.114","","","4.108","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103716","7.0909","0.0007","7.3518","0.0007","9.577","0.001","90","","99.73","0.02","90","","492.08","0.09","294","","294","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Manganese(II) Bis(hydrogenmalonate) Dihydrate","","- C6 H10 Mn O10 -","- C6 H10 Mn O10 -","- C12 H20 Mn2 O20 -","2","0.5","LC0029","Lenstra, A. T. H.; Kataeva, O. N.","Structures of copper(II) and manganese(II) di(hydrogen malonate) dihydrate; effects of intensity profile truncation and background modelling on structure models","Acta Crystallographica Section B","2001","57","4","497","506","10.1107/S0108768101004050","","","0.71073","Mo-Kα","","0.208","0.06","","0.041","","0.051","","","3.059","","","3.561","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103717","12.1966","0.0011","17.9677","0.0013","10.5667","0.0008","90","","90.555","0.005","90","","2315.5","0.3","0","","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C18 H30 B2 Cl6 F8 Fe N24 -","- C18 H30 B2 Cl6 F8 Fe N24 -","- C36 H60 B4 Cl12 F16 Fe2 N48 -","2","0.5","NA0120","Dova, Eva; Stassen, Arno F.; Driessen, René A. J.; Sonneveld, Ed; Goubitz, Kees; Peschar, René; Haasnoot, Jaap G.; Reedijk, Jan; Schenk, Henk","Structure determination of the [Fe(teec)~6~](BF~4~)~2~ metal complex from laboratory and synchrotron X-ray powder diffraction data with grid-search techniques","Acta Crystallographica Section B","2001","57","4","531","538","10.1107/S010876810100828X","","","0.99542","??Kα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103718","8.279","0.001","10.184","0.001","5.353","0.002","99.72","0.02","104.05","0.02","87.73","0.01","431.54","0.18","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","2-aminopyridinium hydrogen squarate, 1:1","","- C8 H7 N3 O4 -","- C8 H7 N3 O4 -","- C16 H14 N6 O8 -","2","1","NA0121","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone","General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals","Acta Crystallographica Section B","2001","57","4","591","598","10.1107/S010876810100814X","","","0.71073","MoKα","","0.0659","0.0498","","","","0.1496","","","","","","1.016","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103719","3.812","0.001","11.012","0.002","21.942","0.005","100.78","0.02","91.66","0.02","88.26","0.02","904.1","0.4","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","3-aminopyridinium . hydrogen squarate, 1:1","","- C9 H8 N2 O4 -","- C9 H8 N2 O4 -","- C36 H32 N8 O16 -","4","2","NA0121","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone","General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals","Acta Crystallographica Section B","2001","57","4","591","598","10.1107/S010876810100814X","","","0.71073","MoKα","","0.1066","0.064","","","","0.2029","","","","","","1.056","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103720","10.283","0.003","7.068","0.001","12.642","0.002","90","","97.95","0.02","90","","910","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-aminopyridinium . hydrogen squarate, 1:1","","- C9 H8 N2 O4 -","- C9 H8 N2 O4 -","- C36 H32 N8 O16 -","4","1","NA0121","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone","General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals","Acta Crystallographica Section B","2001","57","4","591","598","10.1107/S010876810100814X","","","0.71073","MoKα","","0.0468","0.0379","","","","0.1186","","","","","","1.072","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103721","7.209","0.001","7.861","0.001","8.443","0.001","108.07","0.01","91.62","0.01","89.83","0.01","454.68","0.1","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","8-aminoquinolinium . squarate, 1:2","","- C22 H18 N4 O4 -","- C22 H18 N4 O4 -","- C22 H18 N4 O4 -","1","0.5","NA0121","Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone","General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals","Acta Crystallographica Section B","2001","57","4","591","598","10.1107/S010876810100814X","","","0.71073","MoKα","","0.0479","0.043","","","","0.1295","","","","","","1.056","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2103722","13.384","0.002","17.452","0.003","11.596","0.003","90","","90","","90","","2708.6","0.9","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H48 N2 O2 -","- C28 H48 N2 O2 -","- C112 H192 N8 O8 -","4","1","AN0583","Atencio, Reinaldo; Visbal, Gonzalo; Pekerar, Sara; Papale, Jham; Urbina, Julio A.","Studies of molecular structure parameters of 20-piperidin-2-yl-5α-pregnan-3β,20-diol and its <i>N</i>-methyl derivative: two inhibitors of Δ^24(25)^ sterol methyl transferase and Δ^24(24')^ sterol methyl reductase of <i>Trypanosoma cruzi</i>","Acta Crystallographica Section B","2001","57","5","714","721","10.1107/S0108768101013234","","","0.71069","MoKα","","0.1029","0.0549","","0.1831","","0.1408","","","0.959","","","1.003","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103723","10.478","0.003","7.213","0.002","16.384","0.002","90","","99.58","0.02","90","","1221","0.5","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C27 H47 N O2 -","- C27 H47 N O2 -","- C54 H94 N2 O4 -","2","1","AN0583","Atencio, Reinaldo; Visbal, Gonzalo; Pekerar, Sara; Papale, Jham; Urbina, Julio A.","Studies of molecular structure parameters of 20-piperidin-2-yl-5α-pregnan-3β,20-diol and its <i>N</i>-methyl derivative: two inhibitors of Δ^24(25)^ sterol methyl transferase and Δ^24(24')^ sterol methyl reductase of <i>Trypanosoma cruzi</i>","Acta Crystallographica Section B","2001","57","5","714","721","10.1107/S0108768101013234","","","0.71069","MoKα","","0.074","0.047","","0.1404","","0.1157","","","0.991","","","1.037","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103724","9.533","0.0005","13.54","0.0007","14.644","0.0009","93.88","0.002","95.02","0.002","90.14","0.003","1878.57","0.18","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C88 H70 O28 -","- C88 H70 O28 -","- C88 H70 O28 -","1","0.5","BK0091","Herbstein, Frank H.; Kapon, Moshe; Shteiman, Vitaly","Determination of the structure of 2(benzene-1,3,5-tricarboxylic acid)·1.5(pyrene)·2(methanol) and comparison with that of 2(benzene-1,3,5-tricarboxylic acid)·pyrene·2(ethanol)","Acta Crystallographica Section B","2001","57","5","692","696","10.1107/S0108768101010527","","","0.7107","MoKα","","0.1188","0.0577","","","","0.1409","","","","","","1.021","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103725","6.607","0.0015","6.907","0.0007","10.539","0.003","90","","104","0.04","90","","466.66","0.19","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","maleic hydrazidem polymorph 3","1,2-dihydroxypyridazine; 6-hydroxy-3-pyridazinone polymorph 3","","- C4 H4 N2 O2 -","- C4 H4 N2 O2 -","- C16 H16 N8 O8 -","4","1","BM0045","Katrusiak, Andrzej","Polymorphism of maleic hydrazide. I","Acta Crystallographica Section B","2001","57","5","697","704","10.1107/S010876810101151X","","","1.54178","CuKα","","0.055","0.0475","","","","0.1036","","","","","","1.093","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103726","5.8181","0.001","5.8","0.001","7.309","0.001","78.8","0.03","99.36","0.03","107.13","0.03","229.75","0.08","300","1","300","1","","","","","","","","4","P -1","-P 1","2","maleic hydrazide","1,2-dihydropyridazine-3,6-dione; 6-hydroxy-3-pyridazinone","","- C4 H4 N2 O2 -","- C4 H4 N2 O2 -","- C8 H8 N4 O4 -","2","1","BM0045","Katrusiak, Andrzej","Polymorphism of maleic hydrazide. I","Acta Crystallographica Section B","2001","57","5","697","704","10.1107/S010876810101151X","","","0.71073","MoKα","","0.0869","0.0535","","","","0.0882","","","","","","1.01","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103727","18.704","0.003","18.704","0.003","22.675","0.004","90","","90","","120","","6870","2","299","1","299","1","","","","","","","","2","P 3 c 1","P 3 -2""c","158","","perchlorophenalenyl radical","","- C13 Cl9 -","- C13.0038 Cl9.0026 -","- C234.068 Cl162.047 -","18","3","BS0014","Koutentis, P. A.; Haddon, R. C.; Oakley, R. T.; Cordes, A. W.; Brock, C. P.","Perchlorophenalenyl radical, C~13~Cl~9~: a modulated structure with nine threefold-symmetric molecules in the asymmetric unit","Acta Crystallographica Section B","2001","57","5","680","691","10.1107/S0108768101011193","","","0.71073","MoKα","","0.16","0.094","","","","0.174","","","","","","2.15","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103728","18.704","0.003","18.704","0.003","3.7792","0.0007","90","","90","","120","","1145","0.3","299","1","299","1","","","","","","","","2","R 3 m :H","R 3 -2""","160","","perchlorophenalenyl radical","","- C13 Cl9 -","- C13 Cl9 -","- C39 Cl27 -","3","0.166667","BS0014","Koutentis, P. A.; Haddon, R. C.; Oakley, R. T.; Cordes, A. W.; Brock, C. P.","Perchlorophenalenyl radical, C~13~Cl~9~: a modulated structure with nine threefold-symmetric molecules in the asymmetric unit","Acta Crystallographica Section B","2001","57","5","680","691","10.1107/S0108768101011193","","","0.71073","MoKα","","0.046","0.045","","","","0.14","","","","","","4.08","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103729","10.6768","0.0003","10.6768","0.0003","3.6566","0.0001","90","","90","","120","","360.986","0.017","295","","295","","","","","","","","","3","P 63/m","-P 6c","176","","","","- In0.54 Nb3 Te4 -","- In0.5392 Nb3 Te4 -","- In1.0784 Nb6 Te8 -","2","0.166667","CK0007","Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; van Smaalen, Sander","Bulk modulus and non-uniform compression of Nb~3~Te~4~ and In~<i>x~</i>Nb~3~Te~4~ (<i>x</i> < 1) channel compounds","Acta Crystallographica Section B","2001","57","5","665","672","10.1107/S0108768101011685","","","0.13918","synchrotron","","","","","","","","","","1.61","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103730","7.169","0.002","8.452","0.002","11.364","0.003","82.77","0.01","80.84","0.01","87.72","0.02","674.2","0.3","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C11 H2 Co2 O9 -","- C11 H2 Co2 O9 -","- C22 H4 Co4 O18 -","2","1","LC0036","Bianchi, Riccardo; Gervasio, Giuliana; Marabello, Domenica","Experimental electron density in the triclinic phase of Co~2~(CO)~6~(μ-CO)(μ-C~4~O~2~H~2~) at 120K","Acta Crystallographica Section B","2001","57","5","638","645","10.1107/S0108768101009028","","","0.71073","MoKα","","","0.0239","","","","0.0301","","","","","","0.867","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103731","20.983","0.0003","20.983","0.0003","7.621","0.0001","90","","90","","120","","2905.88","0.07","293","2","293","2","","","","","","","","4","P 3","P 3","143","","","","- C6 H11 N O -","- C6 H10.35 N O -","- C108 H186.3 N18 O18 -","18","6","NA0119","Olivato, Paulo R.; Ribeiro, Douglas S.; Zukerman-Schpector, J.; Bombieri, Gabriella","Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime","Acta Crystallographica Section B","2001","57","5","705","713","10.1107/S0108768101009624","","","0.7107","MoKα","","0.1006","0.0925","","","","0.27","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103732","5.2634","0.0009","23.222","0.003","7.3962","0.0008","90","","107.66","0.01","90","","861.4","0.2","293","2","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-methylthio-cyclohexanone oxime","","- C7 H13 N O S -","- C7 H13 N O S -","- C28 H52 N4 O4 S4 -","4","1","NA0119","Olivato, Paulo R.; Ribeiro, Douglas S.; Zukerman-Schpector, J.; Bombieri, Gabriella","Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime","Acta Crystallographica Section B","2001","57","5","705","713","10.1107/S0108768101009624","","","0.71073","MoKα","","0.0967","0.0364","","","","0.1017","","","1.003","","","1.003","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103733","12.5662","0.0006","10.1714","0.0006","14.3863","0.0009","90","","90","","90","","1838.8","0.18","293","2","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2-dimethylaminocyclohexanone oxime","","- C8 H16 N2 O -","- C8 H16 N2 O -","- C64 H128 N16 O8 -","8","1","NA0119","Olivato, Paulo R.; Ribeiro, Douglas S.; Zukerman-Schpector, J.; Bombieri, Gabriella","Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime","Acta Crystallographica Section B","2001","57","5","705","713","10.1107/S0108768101009624","","","0.71073","MoKα","","0.0709","0.039","","","","0.1146","","","1.031","","","1.031","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103734","4.6103","0.00003","16.4621","0.0003","14.6751","0.0002","90","","90","","90","","1113.77","0.03","298","","295","","","","","","","","","3","C m c m","-C 2c 2","63","","pentamethylcyclopentadienylsodium","","- C10 H15 Na -","- C12.5 Na -","- C50 Na4 -","4","0.25","NA0125","Tedesco, Consiglia; Dinnebier, Robert E.; Olbrich, Falk; van Smaalen, Sander","Disordered crystal structure of pentamethylcyclopentadienylsodium as seen by high-resolution X-ray powder diffraction","Acta Crystallographica Section B","2001","57","5","673","679","10.1107/S010876810101237X","","","0.491213","","","","","","","","","","","0.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103735","11.493","0.003","7.685","0.001","18.15","0.003","90","","91.49","0.02","90","","1602.5","0.5","213","","213","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","potassium [2.2]paracyclophane-4-sulfonate","","- C16 H19 K O5 S -","- C16 H19 K O5 S -","- C64 H76 K4 O20 S4 -","4","1","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.086","0.086","","0.087","","0.087","","","1.362","","","1.362","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103736","15.927","0.002","7.7031","0.0004","26.257","0.002","90","","98.17","0.01","90","","3188.7","0.5","211","","211","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","[2.2]paracyclophane-4,15-disulfonic anhydride","","- C16.5 H15 Cl O5 S2 -","- C16.5 H15 Cl O5 S2 -","- C132 H120 Cl8 O40 S16 -","8","1","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.065","0.061","","0.068","","0.067","","","0.98","","","1.026","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103737","8.725","0.007","10.259","0.007","10.95","0.006","90","","92.87","0.04","90","","978.9","1.2","293","","293","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","[2.2]paracyclophane-4,15-disulfonimide","","- C20 H21 N3 O4 S2 -","- C20 H21 N3 O4 S2 -","- C40 H42 N6 O8 S4 -","2","0.5","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","0.71069","MoKα","","0.056","0.056","","0.064","","0.064","","","0.764","","","0.764","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103738","10.587","0.002","10.779","0.003","15.644","0.005","90","","90","","90","","1785.3","0.8","293","","293","","","","","","","","","5","P m c n","-P 2n 2a","62","","N-n-propyl-[2.2]paracyclophane-4,15-disulfonimide","","- C19 H21 N O4 S2 -","- C19 H21 N O4 S2 -","- C76 H84 N4 O16 S8 -","4","0.5","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.089","0.089","","0.095","","0.095","","","0.872","","","0.872","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103739","12.845","0.002","15.0121","0.0007","18.643","0.0008","90","","90","","90","","3594.9","0.6","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","N-isopropyl-[2.2]paracyclophane-4,15-disulfonimide","","- C19 H21 N O4 S2 -","- C19 H21 N O4 S2 -","- C152 H168 N8 O32 S16 -","8","1","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.064","0.064","","0.069","","0.069","","","0.984","","","0.984","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103740","9.826","0.002","14.632","0.002","23.77","0.004","90","","90","","90","","3417.5","1","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","N-cyclopropyl-[2.2]paracyclophane-4,15-disulfonimide","","- C19 H19 N O4 S2 -","- C19 H19 N O4 S2 -","- C152 H152 N8 O32 S16 -","8","1","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","0.71069","MoKα","","0.046","0.046","","0.052","","0.052","","","0.772","","","0.772","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103741","9.915","0.002","12.426","0.001","15.418","0.002","90","","90","","90","","1899.6","0.5","293","","293","","","","","","","","","5","P m c n","-P 2n 2a","62","","N-phenyl-[2.2]paracyclophane-4,15-disulfonimide","","- C22 H19 N O4 S2 -","- C22 H19 N O4 S2 -","- C88 H76 N4 O16 S8 -","4","0.5","AN0584","De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk","Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides","Acta Crystallographica Section B","2001","57","6","780","790","10.1107/S0108768101013817","","","1.5418","CuKα","","0.049","0.049","","0.054","","0.054","","","0.859","","","0.859","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103742","13.48","0.002","14.172","0.002","8.433","0.001","90","","92.07","0.02","90","","1610","0.4","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","OON (methoxy cyanurate)","4,6-Dimethoxy-3-methyl-dihydro-triazine-2-one","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C48 H72 N24 O24 -","8","2","AV0042","Kaftory, Menahem; Botoshansky, Mark; Kapon, Moshe; Shteiman, Vitaly","Irreversible single-crystal to polycrystal and reversible single-crystal to single-crystal phase transformations in cyanurates","Acta Crystallographica Section B","2001","57","6","791","799","10.1107/S0108768101014987","","","0.7107","MoKα","","0.0995","0.0559","","","","0.1803","","","","","","1.041","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103743","8.465","0.001","6.749","0.001","14.284","0.002","90","","90","","90","","816.05","0.19","320","2","320","2","","","","","","","","4","P n m a","-P 2ac 2n","62","OON (methoxy cyanurate)","4,6-Dimethoxy-3-methyl-dihydro-triazine-2-one","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C24 H36 N12 O12 -","4","0.5","AV0042","Kaftory, Menahem; Botoshansky, Mark; Kapon, Moshe; Shteiman, Vitaly","Irreversible single-crystal to polycrystal and reversible single-crystal to single-crystal phase transformations in cyanurates","Acta Crystallographica Section B","2001","57","6","791","799","10.1107/S0108768101014987","","","0.7107","MoKα","","0.0939","0.0461","","","","0.147","","","","","","0.976","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103744","8.481","0.001","6.78","0.001","14.284","0.002","90","","90","","90","","821.35","0.19","359","2","359","2","","","","","","","","4","P n m a","-P 2ac 2n","62","OON (methoxy cyanurate)","4,6-Dimethoxy-3-methyl-dihydro-triazine-2-one","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C24 H36 N12 O12 -","4","0.5","AV0042","Kaftory, Menahem; Botoshansky, Mark; Kapon, Moshe; Shteiman, Vitaly","Irreversible single-crystal to polycrystal and reversible single-crystal to single-crystal phase transformations in cyanurates","Acta Crystallographica Section B","2001","57","6","791","799","10.1107/S0108768101014987","","","0.71073","MoKα","","0.0755","0.056","","","","0.1664","","","","","","1.04","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103745","19.008","0.003","5.073","0.002","13.6723","0.0019","90","","101.109","0.013","90","","1293.7","0.6","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","L-Arginine-Glutaricacid-complex","","","- C17 H40 N8 O10 -","- C17 H40 N8 O10 -","- C34 H80 N16 O20 -","2","0.5","DE0013","Saraswathi, N. T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVIII. Crystal structures of the complexes of <small>L</small>-arginine and <small>L</small>-histidine with glutaric acid and a comparative study of amino acid‒glutaric acid complexes","Acta Crystallographica Section B","2001","57","6","842","849","10.1107/S0108768101013684","","","1.5418","CuKα","","0.0746","0.0534","","","","0.1581","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103746","8.335","0.001","8.856","0.001","19.522","0.002","90","","90","","90","","1441","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-histidine complexed with glutaric acid","","","- C44 H76 N12 O28 -","- C11 H19 N3 O7 -","- C44 H76 N12 O28 -","4","1","DE0013","Saraswathi, N. T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVIII. Crystal structures of the complexes of <small>L</small>-arginine and <small>L</small>-histidine with glutaric acid and a comparative study of amino acid‒glutaric acid complexes","Acta Crystallographica Section B","2001","57","6","842","849","10.1107/S0108768101013684","","","1.5418","CuKα","","0.0721","0.0549","","","","0.1444","","","","","","1.159","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103747","5.791","0.001","13.11","0.003","14.36","0.003","110.46","0.02","89.78","0.01","95.62","0.02","1016","0.4","293","2","293","2","","","","","","","","4","P 1","P 1","1","L Histidine complex with glutaric acid","","","- C34 H52 N12 O16 -","- C17 H26 N6 O8 -","- C34 H52 N12 O16 -","2","2","DE0013","Saraswathi, N. T.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVIII. Crystal structures of the complexes of <small>L</small>-arginine and <small>L</small>-histidine with glutaric acid and a comparative study of amino acid‒glutaric acid complexes","Acta Crystallographica Section B","2001","57","6","842","849","10.1107/S0108768101013684","","","1.5418","CuKα","","0.0432","0.0419","","","","0.124","","","","","","1.129","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103748","29.31","0.05","9.976","0.01","19.34","0.02","90","","121.07","0.02","90","","4844","11","20","2","20","2","","","","","","","","3","C 1 2 1","C 2y","5","[CA10]","[Cyclodecaamylose].27.18 H2 O","","- C60 H153.42 O77.18 -","- C60 H153.42 O77.18 -","- C120 H306.84 O154.36 -","2","0.5","JZ0013","Imamura, K.; Nimz, O.; Jacob, J.; Myles, D.; Mason, S. A.; Kitamura, S.; Aree, T.; Saenger, W.","Hydrogen-bond network in cyclodecaamylose hydrate at 20K; neutron diffraction study of novel structural motifs band-flip and kink in α-(1→4)-<small>D</small>-glucoside oligosaccharides","Acta Crystallographica Section B","2001","57","6","833","841","10.1107/S0108768101014288","","neutron","1.532","neutron","","0.0681","0.0635","","","","0.1477","","","","","","1.056","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103749","22.493","0.005","5.1624","0.0013","9.73","0.004","90","","95.68","0.03","90","","1124.3","0.6","293","2","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","L-argininium hydrogenselenite","","- C6 H16.305 N4 O5.1525 Se -","- C6 H16.305 N4 O5.1525 Se -","- C24 H65.22 N16 O20.61 Se4 -","4","1","NA0124","de Matos Gomes, E.; Nogueira, E.; Fernandes, I.; Belsley, M.; Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Martín-Gil, J.; Martín-Gil, F.; Mano, J. F.","Synthesis, structure, thermal and non-linear optical properties of <small>L</small>-argininium hydrogen selenite","Acta Crystallographica Section B","2001","57","6","828","832","10.1107/S0108768101009880","","","0.71073","MoKα","","0.0249","0.0223","","","","0.0598","","","","","","1.053","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103750","18.586","0.003","18.586","","22.345","0.004","90","","90","","90","","7718.8","1.9","296","","296","","","","","","","","","6","I 41 c d","I 4bw -2c","110","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bispyrimidinecopper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-pyrimidine-N1:N3] copper(II)","","- C14 H6 Cu F12 N2 O4 -","- C14 H6 Cu F12 N2 O4 -","- C224 H96 Cu16 F192 N32 O64 -","16","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0653","0.045","","","","0.1388","","","","","","1.071","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103751","18.3757","0.0017","18.3757","","22.137","0.003","90","","90","","90","","7474.9","1.2","120","","120","","","","","","","","","6","I 41 c d","I 4bw -2c","110","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bispyrimidinecopper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-pyrimidine-N1:N3] copper(II)","","- C14 H6 Cu F12 N2 O4 -","- C14 H6 Cu F12 N2 O4 -","- C224 H96 Cu16 F192 N32 O64 -","16","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0342","0.0296","","","","0.0827","","","","","","1.055","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103752","19.253","0.008","19.253","","22.38","0.009","90","","90","","90","","8296","5","294","","294","","","","","","","","","6","I 41/a :2","-I 4ad","88","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(4-methylpyrimidine) copper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-4-methylpyrimidine- N1:N3]copper(II)","","- C15 H8 Cu F12 N2 O4 -","- C15 H8 Cu F12 N2 O4 -","- C240 H128 Cu16 F192 N32 O64 -","16","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.12","0.0527","","","","0.1796","","","","","","1.028","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103753","18.808","0.002","18.808","","22.182","0.004","90","","90","","90","","7846.7","1.6","100","","100","","","","","","","","","6","I 41/a :2","-I 4ad","88","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(4-methylpyrimidine) copper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-4-methylpyrimidine- N1:N3]copper(II)","","- C15 H8 Cu F12 N2 O4 -","- C15 H8 Cu F12 N2 O4 -","- C240 H128 Cu16 F192 N32 O64 -","16","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0345","0.0273","","","","0.0838","","","","","","1.082","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103754","12.3","0.002","12.1233","0.0018","15.1545","0.0019","90","","102.464","0.012","90","","2206.5","0.6","296","","296","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(quinazoline)copper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-quinazoline-N1:N3] copper(II)","","- C18 H8 Cu F12 N2 O4 -","- C18 H8 Cu F12 N2 O4 -","- C72 H32 Cu4 F48 N8 O16 -","4","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.1012","0.0447","","","","0.1622","","","","","","1.023","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103755","12.023","0.005","11.92","0.004","15.065","0.004","90","","102.42","0.02","90","","2108.5","1.3","120","","120","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(quinazoline)copper(II)","catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-quinazoline-N1:N3] copper(II)","","- C18 H8 Cu F12 N2 O4 -","- C18 H8 Cu F12 N2 O4 -","- C72 H32 Cu4 F48 N8 O16 -","4","1","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0779","0.0454","","","","0.1346","","","","","","1.023","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103756","11.728","0.004","13.621","0.005","10.919","0.002","94.46","0.03","113.78","0.02","65.02","0.02","1437.8","0.9","294","","294","","","","","","","","","6","P -1","-P 1","2","tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]","tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]","","- C40 H18 Cu3 F36 N4 O12 -","- C40 H18 Cu3 F36 N4 O12 -","- C40 H18 Cu3 F36 N4 O12 -","1","0.5","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.1201","0.0561","","","","0.1967","","","","","","1.028","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103757","11.552","0.003","13.397","0.004","10.505","0.003","95.48","0.02","112.982","0.019","64.503","0.018","1345.8","0.7","100","","100","","","","","","","","","6","P -1","-P 1","2","tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]","tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]","","- C40 H18 Cu3 F36 N4 O12 -","- C40 H18 Cu3 F36 N4 O12 -","- C40 H18 Cu3 F36 N4 O12 -","1","0.5","OA0036","Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko","Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions","Acta Crystallographica Section B","2001","57","6","772","779","10.1107/S0108768101013568","","","0.71073","MoKα","","0.0491","0.0345","","","","0.0932","","","","","","1.026","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103758","11.0818","0.0004","16.6025","0.0005","7.1255","0.0002","90","","90","","90","","1310.99","0.07","480","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","2.5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.53","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103759","7.08251","0.00017","10.8701","0.0003","16.4349","0.0004","90","","91.3334","0.0015","90","","1264.94","0.06","10","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.38","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103760","7.0826","0.00018","10.873","0.0003","16.4338","0.0004","90","","91.3091","0.0015","90","","1265.22","0.06","50","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.29","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103761","7.0832","0.0002","10.8967","0.0003","16.4306","0.0005","90","","91.0598","0.0019","90","","1267.95","0.06","100","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.52","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103762","10.9577","0.0003","16.4138","0.0005","7.07374","0.00018","90","","90","","90","","1272.27","0.06","150","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","2.5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.8","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103763","10.9789","0.0003","16.4317","0.0004","7.0784","0.00018","90","","90","","90","","1276.96","0.06","200","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","2.5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.76","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103764","11.1191","0.0005","16.6694","0.0009","7.142","0.0004","90","","90","","90","","1323.76","0.12","552","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba20 D40 O40 -","20","2.5","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.31","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103765","9.34892","0.00014","7.86485","0.00012","6.75254","0.0001","90","","95.6551","0.0008","90","","494.083","0.013","10","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.45","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103766","9.4098","0.0003","7.9101","0.0003","6.7759","0.0002","90","","95.7651","0.0018","90","","501.8","0.03","295","2","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.93","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103767","9.35056","0.00015","7.86586","0.00012","6.75282","0.0001","90","","95.6551","0.0008","90","","494.254","0.013","50","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.36","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103768","9.35611","0.00015","7.86963","0.00012","6.75469","0.0001","90","","95.6564","0.0009","90","","494.92","0.013","100","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.34","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103769","9.36521","0.00016","7.87628","0.00013","6.75813","0.0001","90","","95.667","0.0009","90","","496.064","0.014","150","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.34","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103770","9.37718","0.00016","7.88503","0.00013","6.76289","0.0001","90","","95.6888","0.0009","90","","497.581","0.014","200","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103771","9.39124","0.00017","7.89581","0.00014","6.76818","0.00011","90","","95.7195","0.001","90","","499.372","0.015","250","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.32","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103772","9.40841","0.00016","7.90854","0.00013","6.77476","0.0001","90","","95.757","0.0009","90","","501.546","0.014","300","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.57","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103773","9.4576","0.0003","7.939","0.0002","6.7893","0.00019","90","","95.869","0.0015","90","","507.09","0.03","420","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.57","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103774","9.4881","0.0002","7.95273","0.00019","6.79846","0.00017","90","","95.9117","0.0013","90","","510.26","0.02","480","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","deuterated barium hydroxide","","- Ba D2 O2 -","- Ba D2 O2 -","- Ba8 D16 O16 -","8","2","OS0074","Friedrich, Alexandra; Kunz, Martin; Suard, Emmanuelle","Temperature-dependent neutron powder diffraction study of the Ba(OD)~2~ polymorphs: a new low-temperature phase","Acta Crystallographica Section B","2001","57","6","747","758","10.1107/S0108768101013647","","neutron","1.59432","neutron","","","","","","","","","","1.3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103775","21.955","0.01","3.686","0.002","11.85","0.006","90","","110.656","0.01","90","","897.3","0.8","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Li O13 V6 -","- Li O13 V6 -","- Li4 O52 V24 -","4","0.5","OS0075","Björk, Helen; Lidin, Sven; Gustafsson, Torbjörn; Thomas, John O.","Superlattice formation in the lithiated vanadium oxide phases Li~0.67~V~6~O~13~ and LiV~6~O~13~","Acta Crystallographica Section B","2001","57","6","759","765","10.1107/S0108768101014264","","","0.71073","MolybdenumKα","","0.0269","0.0269","","0.0573","","0.0573","","","2.34","","","2.34","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103776","21.848","0.002","3.6904","0.0003","17.245","0.002","90","","105.01","0.01","90","","1343","0.2","293","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Li0.67 O13 V6 -","- Li0.666667 O13 V6 -","- Li4 O78 V36 -","6","0.75","OS0075","Björk, Helen; Lidin, Sven; Gustafsson, Torbjörn; Thomas, John O.","Superlattice formation in the lithiated vanadium oxide phases Li~0.67~V~6~O~13~ and LiV~6~O~13~","Acta Crystallographica Section B","2001","57","6","759","765","10.1107/S0108768101014264","","","0.71073","MoKα","","0.0373","0.0356","","","","0.0838","","","","","","3.78","","","","has coordinates","190381","2020-10-21","18:00:00",""
"2103777","4.8177","0.0007","9.41","0.0012","26.719","0.003","90","","90","","90","","1211.3","0.3","110","1","110","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","benzoylmethyl phenyl sulfone","","- C14 H12 O3 S -","- C14 H12 O3 S -","- C56 H48 O12 S4 -","4","1","OS0077","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone","Acta Crystallographica Section B","2001","57","6","806","814","10.1107/S0108768101016238","","","0.71073","MoKα","","0.041","0.0319","","","","0.0962","","","","","","1.226","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103778","9.2145","0.0009","5.3594","0.0006","25.665","0.003","90","","98.448","0.009","90","","1253.7","0.2","290","2","290","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","benzoylmethyl phenyl sulfone","","- C14 H12 O3 S -","- C14 H12 O3 S -","- C56 H48 O12 S4 -","4","1","OS0077","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone","Acta Crystallographica Section B","2001","57","6","806","814","10.1107/S0108768101016238","","","0.71073","MoKα","","0.0576","0.0408","","","","0.1199","","","","","","1.085","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103779","13.469","0.001","7.458","0.0001","26.656","0.002","90","","90","","90","","2677.6","0.3","290","2","290","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","benzoylmethyl 4-chlorophenyl sulfone","","- C14 H11 Cl O3 S -","- C14 H11 Cl O3 S -","- C112 H88 Cl8 O24 S8 -","8","1","OS0077","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone","Acta Crystallographica Section B","2001","57","6","806","814","10.1107/S0108768101016238","","","1.54178","CuKα","","0.0751","0.0636","","","","0.1976","","","","","","1.051","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103780","9.1282","0.0008","17.2532","0.0019","10.867","0.0011","90","","105.794","0.007","90","","1646.8","0.3","290","2","290","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","benzoylphenylmethyl phenyl sulfone","","- C20 H16 O3 S -","- C20 H16 O3 S -","- C80 H64 O12 S4 -","4","1","OS0077","Wolf, W. M.","X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone","Acta Crystallographica Section B","2001","57","6","806","814","10.1107/S0108768101016238","","","0.71073","MoKα","","0.0466","0.0363","","","","0.1013","","","","","","0.989","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2106179","7.86","","7.86","","5.024","","90","","90","","90","","310.381","","","","","","","","","","","","","4","P -4 21 m","P -4 2ab","113","","Ca2 Mg (Si2 O7)","","- Ca2 Mg O7 Si2 -","- Ca2 Mg O7 Si2 -","- Ca4 Mg2 O14 Si4 -","2","0.25","","Bindi, L.; Chapuis, G.; Bonazzi, P.; Petricek, V.; Dusek, M.","Five-dimensional structure refinement of natural melilite, (Ca1.89 Sr0.01 Na0.08 K0.02) (Mg0.92 Al0.08) (Si1.98 Al0.02) O7","Acta Crystallographica B (39,1983-)","2001","57","","739","746","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106195","5.835","","3.349","","12.082","","90","","90","","90","","236.099","","","","","","","","","","","","","4","C c m m","-C 2c 2c","63","","In (Fe0.23 Ti0.73) O2","","- Fe0.23 In O2 Ti0.73 -","- Fe0.23 In O2 Ti0.73 -","- Fe0.92 In4 O8 Ti2.92 -","4","0.25","","Michiue, Y.; Onoda, M.; Watanabe, M.; Brown, F.; Kimizuka, N.","Modulated structure of the pseudohexagonal In Fe1-x-4d Tix+3d O3+x/2 (x=0.61) composite crystal","Acta Crystallographica B (39,1983-)","2001","57","","458","465","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106196","5.835","","2.568","","12.082","","90","","90","","90","","181.04","","","","","","","","","","","","","1","C c m m","-C 2c 2c","63","","","","- O -","- O -","- O4 -","4","0.25","","Michiue, Y.; Onoda, M.; Kimizuka, N.; Watanabe, M.; Brown, F.","Modulated structure of the pseudohexagonal In Fe1-x-4d Tix+3d O3+x/2 (x=0.61) composite crystal","Acta Crystallographica B (39,1983-)","2001","57","","458","465","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106220","6.707","","4.12","","8.025","","90","","90","","90","","221.754","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Na2 S -","- Na2 S -","- Na8 S4 -","4","0.5","","Vegas, A.; Grzechnik, A.; Syassen, K.; Hanfland, M.; Loa, I.; Jansen, M.","Reversible phase transitions in Na2 S under pressure: a comparison with the cation array in Na2 S O4","Acta Crystallographica B (39,1983-)","2001","57","","151","156","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106221","4.4269","","4.4269","","5.815","","90","","90","","120","","98.692","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Na2 S -","- Na2 S -","- Na4 S2 -","2","0.0833333","","Vegas, A.; Grzechnik, A.; Jansen, M.; Hanfland, M.; Loa, I.; Syassen, K.","Reversible phase transitions in Na2 S under pressure: a comparison with the cation array in Na2 S O4","Acta Crystallographica B (39,1983-)","2001","57","","151","156","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""