# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-21T14:02:26+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica, Section B') AND volume = 56 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
"2101955","9.572","0.003","10.039","0.003","10.548","0.003","90","","90","","90","","1013.6","0.5","110","5","110","5","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Glycyl-L-Threonine Dihydrate","Glycyl-L-Threonine Dihydrate","","- C6 H16 N2 O6 -","- C6 H16 N2 O6 -","- C24 H64 N8 O24 -","4","1","AN0564","Benabicha, Farid; Pichon-Pesme, Virginie; Jelsch, Christian; Lecomte, Claude; Khmou, Ahmed","Experimental charge density and electrostatic potential of glycyl-<small>L</small>-threonine dihydrate","Acta Crystallographica Section B","2000","56","1","155","165","10.1107/S0108768199014251","","","0.71068","MoKα","","","0.0247","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101956","13.3213","0.0004","14.0499","0.0004","16.0491","0.0006","90","","110.549","0.002","90","","2812.67","0.16","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra- azacyclotetradecane‒terephthalic acid‒water (1/1/4).","","- C24 H50 N4 O8 -","- C24 H50 N4 O8 -","- C96 H200 N16 O32 -","4","1","BM0023","Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher","Two different three-dimensional hydrogen-bonded framework structures in two hydrated adducts <i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane‒terephthalic acid‒water (1/1/4) and (1/1/6)","Acta Crystallographica Section B","2000","56","1","85","93","10.1107/S0108768199011544","","","0.71073","MoKα","","0.084","0.0412","","","","0.0988","","","","","","0.914","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101957","8.1772","0.0003","12.3974","0.0004","16.8804","0.0005","90","","116.231","0.002","90","","1535.04","0.09","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra- azacyclotetradecane‒terephthalic acid‒water (1/1/6)","","- C24 H54 N4 O10 -","- C24 H54 N4 O10 -","- C48 H108 N8 O20 -","2","0.5","BM0023","Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher","Two different three-dimensional hydrogen-bonded framework structures in two hydrated adducts <i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane‒terephthalic acid‒water (1/1/4) and (1/1/6)","Acta Crystallographica Section B","2000","56","1","85","93","10.1107/S0108768199011544","","","0.71073","MoKα","","0.0534","0.038","","","","0.1077","","","","","","0.978","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101958","8.542","0.001","13.408","0.001","8.638","0.001","90","","99.7","0.01","90","","975.18","0.18","297","","297","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-methyl-idole-3-acetic acid","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.039","","","0.043","","","","","0.39","0.39","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101959","8.68","0.001","7.624","0.001","15.044","0.001","90","","101.87","0.006","90","","974.27","0.18","103","","103","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-methyl-indole-3-acetic acid","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.035","","","0.041","","","","","0.41","0.41","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101960","6.216","0.001","38.627","0.001","8.031","0.001","90","","90","","90","","1928.3","0.4","297","","297","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","6-Methyl-indole-3-acetic acid","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C88 H88 N8 O16 -","8","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.049","","","0.041","","","","","0.99","0.99","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101961","19.353","0.001","5.074","0.001","10.275","0.001","90","","109","0.006","90","","954","0.2","297","","297","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7-Methyl-indole-3-acetic acid","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.041","","","0.036","","","","","0.47","0.47","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101962","9.288","0.001","7.44","0.001","14.776","0.001","90","","103.53","0.006","90","","992.72","0.19","297","","297","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-ethyl-indole-3-acetic acid","","- C12 H13 N O2 -","- C12 H13 N O2 -","- C48 H52 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.042","","","0.046","","","","","0.62","0.62","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101963","22.455","0.001","5.286","0.001","9.313","0.001","90","","110.89","0.01","90","","1032.8","0.2","103","","103","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-ethyl-indole-3-acetic acid","","- C12 H13 N O2 -","- C12 H13 N O2 -","- C48 H52 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.066","","","","0.052","","","","","","0.91","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101964","17.81","0.0005","5.175","0.0004","9.534","0.0004","90","","106.7","0.006","90","","841.66","0.08","103","","103","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","indole-3-acetic acid","","- C10 H9 N O2 -","- C10 H9 N O2 -","- C40 H36 N4 O8 -","4","1","HA0181","Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka","Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)","Acta Crystallographica Section B","2000","56","1","94","111","10.1107/S0108768199006199","","","0.71073","MoKα","","","0.0382","","","","0.0396","","","","","","0.86","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101965","8.39","0.002","9.894","0.002","18.908","0.003","105.06","0.02","94.91","0.01","93.82","0.02","1503.6","0.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C46 H104 N14 O12 -","- C46 H104 N14 O12 -","- C46 H104 N14 O12 -","1","0.5","HR0043","Feng Xue; Thomas C. W. Mak","Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water","Acta Crystallographica Section B","2000","56","1","142","154","10.1107/S0108768199011283","","","0.71073","MoKα","","0.1041","0.0503","","","","0.1642","","","","","","1.029","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101966","9.432","0.001","12.601","0.001","14.804","0.001","79.98","0.01","79.2","0.01","84.18","0.01","1697.7","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H58 N4 O10 -","- C25 H58 N4 O10 -","- C50 H116 N8 O20 -","2","1","HR0043","Feng Xue; Thomas C. W. Mak","Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water","Acta Crystallographica Section B","2000","56","1","142","154","10.1107/S0108768199011283","","","0.71073","MoKα","","0.0824","0.069","","","","0.1925","","","","","","1.112","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101967","13.25","0.001","14.034","0.001","15.26","0.001","72.46","0.01","78.32","0.01","66.95","0.01","2478.1","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C35 H86 N7 O15.5 -","- C35 H86 N7 O15.5 -","- C70 H172 N14 O31 -","2","1","HR0043","Feng Xue; Thomas C. W. Mak","Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water","Acta Crystallographica Section B","2000","56","1","142","154","10.1107/S0108768199011283","","","0.71073","MoKα","","0.0853","0.0723","","","","0.2151","","","","","","1.083","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2101968","16.467","0.003","33.109","0.008","8.344","0.001","90","","90","","90","","4549.2","1.5","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C35 H78 N6 O13 -","- C35 H78 N6 O13 -","- C140 H312 N24 O52 -","4","1","HR0043","Feng Xue; Thomas C. W. Mak","Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water","Acta Crystallographica Section B","2000","56","1","142","154","10.1107/S0108768199011283","","","0.71073","MoKα","","0.1692","0.0577","","","","0.1732","","","","","","0.953","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101969","6.793","0.003","13.85","0.01","11.42","0.005","90","","102.71","0.04","90","","1048.1","1","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N-n-Propyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C7 H16 Br N O2 -","- C7 H16 Br N O2 -","- C28 H64 Br4 N4 O8 -","4","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.0482","0.0375","","0.1064","","0.0997","","","0.876","","","0.903","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101970","6.771","0.003","7.599","0.002","12.273","0.005","94.17","0.03","92.04","0.03","98.83","0.03","621.6","0.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","N-n-Pentyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C9 H20 Br N O2 -","- C9 H19 Br N O2 -","- C18 H38 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.1529","0.0953","","0.2576","","0.2239","","","1.531","","","1.772","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101971","6.739","0.006","7.525","0.002","13.67","0.02","85.61","0.06","86.18","0.09","79.81","0.04","679.3","1.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","N-n-Hexyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C10 H22 Br N O2 -","- C10 Br N O2 -","- C20 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","1.54178","CuKα","","0.387","0.3871","","0.7018","","0.7018","","","7.801","","","7.807","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101972","6.872","0.002","7.519","0.001","14.107","0.001","85.59","0.01","87.2","0.02","81.44","0.02","718.1","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","N-n-Heptyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C11 H24 Br N O2 -","- C11 H24 Br N O2 -","- C22 H48 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","","0.065","","","","0.069","","","","","","0.97","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101973","7.613","0.001","9.236","0.003","11.853","0.004","90","","98.08","0.02","90","","825.2","0.4","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N,N-Trimethyl Ammonio Acetic Acid Bromide","","- C5 H12 Br N O2 -","- C5 H12 Br N O2 -","- C20 H48 Br4 N4 O8 -","4","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.0337","0.0258","","0.0956","","0.0832","","","0.796","","","0.757","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101974","6.778","0.004","7.484","0.001","21.348","0.005","87.34","0.02","86.96","0.03","79.04","0.03","1060.9","0.7","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","N-n-Tetradecyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C18 H38 Br N O2 -","- C18 H38 Br N O2 -","- C36 H76 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.0406","0.0343","","0.1178","","0.1013","","","0.97","","","0.944","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101975","6.762","0.003","7.466","0.002","23.4","0.02","86.9","0.05","83.14","0.05","78.87","0.03","1150.3","1.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","N-n-Hexadecyl N,N-Dimethyl Ammonio Acetic Acid Bromide","","- C20 H42 Br N O2 -","- C20 H42 Br N O2 -","- C40 H84 Br2 N2 O4 -","2","1","JZ0007","Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg","<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16","Acta Crystallographica Section B","2000","56","1","124","131","10.1107/S0108768199007740","","","0.71069","MoKα","","0.0484","0.0386","","0.1088","","0.103","","","0.894","","","0.924","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101976","8.6323","0.0019","9.943","0.003","12.582","0.002","98.783","0.017","102.785","0.015","115.746","0.011","909.8","0.4","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 2,2'-biphenol (1/2)","","- C40 H56 N4 O4 -","- C40 H56 N4 O4 -","- C40 H56 N4 O4 -","1","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.0854","0.0523","","","","0.1334","","","","","","1.03","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101977","10.659","0.005","17.892","0.005","11.679","0.005","90","","103.107","0.005","90","","2169.3","1.5","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4,4'-thiobiphenol-methanol (1/2/2)","","- C42 H64 N4 O6 S2 -","- C42 H64 N4 O6 S2 -","- C84 H128 N8 O12 S4 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MolybdenumKα","","0.0774","0.0375","","","","0.103","","","","","","1.042","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101978","10.7736","0.001","18.1167","0.0018","11.5532","0.0014","90","","101.136","0.009","90","","2212.5","0.4","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4,4'-tsulfonylbiphenol-methanol (1/2/2)","","- C42 H64 N4 O10 S2 -","- C42 H64 N4 O10 S2 -","- C84 H128 N8 O20 S4 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.1209","0.0461","","","","0.1077","","","","","","0.958","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101979","8.0814","0.0009","10.1981","0.0012","10.78","0.0016","79.789","0.01","80.728","0.01","80.28","0.01","853.89","0.19","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 3-hydroxybenzoic acid-methanol (1/2/2)","","- C32 H56 N4 O8 -","- C32 H56 N4 O8 -","- C32 H56 N4 O8 -","1","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.0996","0.0482","","","","0.1183","","","","","","0.943","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101980","9.4481","0.0007","9.8905","0.0006","18.0942","0.0012","88.704","0.005","78.675","0.004","77.525","0.004","1618.43","0.19","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4-hydroxybenzoic acid-methanol (1/2/1)","","- C31 H52 N4 O7 -","- C31 H52 N4 O7 -","- C62 H104 N8 O14 -","2","1","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.1521","0.052","","","","0.1199","","","","","","0.843","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2101981","8.7391","0.0002","26.1558","0.0007","10.7871","0.0002","90","","107.267","0.013","90","","2354.57","0.19","100","1","100","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- phenylphosphonic acid-water (1/4/2)","","- C40 H68 N4 O14 P4 -","- C40 H68 N4 O14 P4 -","- C80 H136 N8 O28 P8 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.0563","0.0402","","","","0.1011","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101982","8.9162","0.0013","11.8903","0.001","14.5229","0.0018","90","","100.419","0.007","90","","1514.3","0.3","294","1","294","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 3,5-dihydroxybenzoic acid (1/2)","","- C30 H48 N4 O8 -","- C30 H48 N4 O8 -","- C60 H96 N8 O16 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.0609","0.0419","","","","0.1116","","","","","","1.052","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101983","9.9634","0.001","18.8981","0.0019","12.2344","0.0011","90","","97.725","0.007","90","","2282.7","0.4","294","1","294","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4,4'-biphenol (1/3)","","- C52 H66 N4 O6 -","- C52 H66 N4 O6 -","- C104 H132 N8 O12 -","2","0.5","NA0090","Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.","<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions","Acta Crystallographica Section B","2000","56","1","39","57","10.1107/S0108768199006072","","","0.71073","MoKα","","0.1244","0.0527","","","","0.1262","","","","","","0.931","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101984","21.595","0.003","14.518","0.002","7.953","0.0007","90","","90","","90","","2493.4","0.5","293","1","294","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(E)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene","","- C15 H13 N O2 S -","- C15 H13 N O2 S -","- C120 H104 N8 O16 S8 -","8","1","NA0092","Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher","Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione","Acta Crystallographica Section B","2000","56","1","58","67","10.1107/S0108768199009702","","","0.71073","MoKα","","0.1586","0.0655","","","","0.1441","","","","","","0.91","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101985","7.51","0.05","21.16","0.05","7.66","0.05","90","","92.043","0.01","90","","1216","12","294","1","294","1","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","S-(2-Nitrophenyl)benzenecarbothiolate","","- C13 H9 N O3 S -","- C13 H9 N O3 S -","- C52 H36 N4 O12 S4 -","4","1","NA0092","Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher","Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione","Acta Crystallographica Section B","2000","56","1","58","67","10.1107/S0108768199009702","","","0.71073","MoKα","","0.0849","0.0441","","","","0.1522","","","","","","0.917","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2101986","7.918","0.005","13.132","0.005","10.983","0.005","90","","110.7","0.3","90","","1068","2","294","1","294","1","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","1-(2-Nitrophenylthio)-2,5-pyrrolidinedione","","- C10 H8 N2 O4 S -","- C10 H8 N2 O4 S -","- C40 H32 N8 O16 S4 -","4","1","NA0092","Low, John N.; Storey, Emily J.; McCarron, Mary; Wardell, James L.; Ferguson, George; Glidewell, Christopher","Conformational preferences in 2-nitrophenylthiolates: interplay between intra- and intermolecular forces; structures of (<i>E</i>)-1-(4-methyl-2-nitrobenzenethiolato)-2-phenylethene, <i>S</i>-(2-nitrophenyl)benzenecarbothiolate and 1-(2-nitrophenylthio)-2,5-pyrrolidinedione","Acta Crystallographica Section B","2000","56","1","58","67","10.1107/S0108768199009702","","","0.71073","MoKα","","0.0658","0.0352","","","","0.1215","","","","","","0.858","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101987","20.0511","0.0001","19.8757","0.0001","13.36823","0.00009","90","","90","","90","","5327.64","0.05","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- H3.6 O24 Si11.04 -","- O24 Si12 -","- O192 Si96 -","8","1","NA0094","Artioli, G.; Lamberti, C.; Marra, G.L.","Neutron powder diffraction study of orthorhombic and monoclinic defective silicalite","Acta Crystallographica Section B","2000","56","1","2","10","10.1107/S0108768199008927","","neutron","1.22","neutron","","","","","","","","","","","","","","","","","has coordinates","278244","2022-09-28","13:56:22",""
"2101988","19.8352","0.0002","20.0903","0.0002","13.3588","0.0001","90","","90.892","0.001","90","","5322.77","0.09","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- H3.6 O24 Si11.04 -","- O48 Si24 -","- O192 Si96 -","4","1","NA0094","Artioli, G.; Lamberti, C.; Marra, G.L.","Neutron powder diffraction study of orthorhombic and monoclinic defective silicalite","Acta Crystallographica Section B","2000","56","1","2","10","10.1107/S0108768199008927","","neutron","1.22","neutron","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2101989","10.4698","0.0009","10.277","0.0009","25.449","0.002","90","","98.429","0.001","90","","2708.7","0.4","293","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H14 O3 S -","- C15 H14 O3 S -","- C120 H112 O24 S8 -","8","2","NA0095","Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J.","Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones","Acta Crystallographica Section B","2000","56","1","112","117","10.1107/S0108768199008599","","","0.71073","MoKα","","0.2386","0.0568","","0.1492","","0.1044","","","0.929","","","0.929","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101990","5.5704","0.0008","8.619","0.001","30.356","0.005","90","","90","","90","","1457.4","0.4","293","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H13 N O5 S -","- C15 H13 N O5 S -","- C60 H52 N4 O20 S4 -","4","1","NA0095","Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J.","Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones","Acta Crystallographica Section B","2000","56","1","112","117","10.1107/S0108768199008599","","","0.71073","MoKα","","0.2164","0.1067","","0.3371","","0.2887","","","1.009","","","1.009","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101991","6.7468","0.0008","7.4303","0.0007","15.201","0.002","85.25","0.01","79.56","0.01","75.39","0.01","724.64","0.15","293","","","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H13 N O5 S -","- C15 H13 N O5 S -","- C30 H26 N2 O10 S2 -","2","1","NA0095","Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J.","Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones","Acta Crystallographica Section B","2000","56","1","112","117","10.1107/S0108768199008599","","","0.71073","MoKα","","0.0507","0.0412","","0.1236","","0.1129","","","1.076","","","1.076","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2101992","13.7305","0.0005","14.9948","0.0006","19.4209","0.0009","90","","90","","90","","3998.5","0.3","294","1","294","1","","","","","","","","5","P c c n","-P 2ab 2ac","56","","Bis(2-aminoethyl)amine-4,4'-sulfonyldiphenol (1/3)","","- C40 H43 N3 O12 S3 -","- C40 H43 N3 O12 S3 -","- C160 H172 N12 O48 S12 -","4","0.5","NA0096","Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.","Supramolecular chemistry of amine‒phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol","Acta Crystallographica Section B","2000","56","1","68","84","10.1107/S0108768199009714","","","0.7107","MoKα","","0.0646","0.0391","","","","0.1077","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101993","10.7171","0.0009","11.2112","0.0011","15.5547","0.0019","101.069","0.009","92.924","0.009","97.291","0.009","1813.9","0.3","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","Bis(2-aminoethyl)amine‒1,1,1-tris(4-hydroxyphenyl)ethane‒ methanol (1/4/1)","","- C85 H89 N3 O13 -","- C85 H85 N3 O13 -","- C85 H85 N3 O13 -","1","0.5","NA0096","Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.","Supramolecular chemistry of amine‒phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol","Acta Crystallographica Section B","2000","56","1","68","84","10.1107/S0108768199009714","","","0.71073","MoKα","","0.0851","0.0534","","","","0.1638","","","","","","1.092","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2101994","8.2469","0.0007","10.527","0.002","23.052","0.003","90","","98.144","0.009","90","","1981.1","0.5","294","1","294","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Bis(2-aminoethyl)amine-3,5-dihydroxybenzoic acid (1/2)","","- C18 H25 N3 O8 -","- C18 H25 N3 O8 -","- C72 H100 N12 O32 -","4","1","NA0096","Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.","Supramolecular chemistry of amine‒phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol","Acta Crystallographica Section B","2000","56","1","68","84","10.1107/S0108768199009714","","","0.71073","MoKα","","0.1528","0.0561","","","","0.0826","","","","","","0.831","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101995","10.0041","0.0002","41.5502","0.0007","10.2715","0.0001","90","","112.746","0.001","90","","3937.52","0.11","293","1","293","1","","","","","","","","4","P 1 21 1","P 2yb","4","","Tris(2-aminoethyl)amine-4,4'-biphenol-methanol (1/3/1)","","- C86 H104 N8 O14 -","- C86 H104 N8 O14 -","- C172 H208 N16 O28 -","2","1","NA0096","Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.","Supramolecular chemistry of amine‒phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol","Acta Crystallographica Section B","2000","56","1","68","84","10.1107/S0108768199009714","","","0.71073","MoKα","","0.0837","0.0572","","","","0.1433","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101996","3.5024","0.0006","5.5209","0.0005","5.3789","0.0009","90","","90","","90","","104.01","0.03","30","","30","","","","","","","","","3","I m 2 m","I -2 -2","44","","Sodium Nitrite","","- N Na O2 -","- N Na O2 -","- N2 Na2 O4 -","2","0.25","OS0030","Gohda, Takashi","X-ray study of deformation density and spontaneous polarization in ferroelectric NaNO~2~","Acta Crystallographica Section B","2000","56","1","11","16","10.1107/S010876819901054X","","","0.71073","MoKα","","","0.014","","","","0.0215","","","","","","1.7937","","","","has coordinates","283803","2023-05-16","08:05:53",""
"2101997","9.732","0.003","13.328","0.004","7.654","0.003","90","","90","","90","","992.8","0.6","","","293","2","","","","","","","","3","P n a m","-P 2c 2n","62","","Rubidium Tetra Bromo Cobaltate","","- Br2 Co0.5 Rb -","- Br2 Co0.5 Rb -","- Br16 Co4 Rb8 -","8","1","SH0133","Friese, K.; Madariaga, G.; Breczewski, T.","Incommensurately modulated phase of Rb~2~CoBr~4~ at 295 and 200K","Acta Crystallographica Section B","2000","56","1","17","21","10.1107/S0108768199010629","","","0.71073","MoKα","","0.0778","0.0414","","","","0.1003","","","","","","0.81","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101998","9.691","0.004","13.278","0.005","7.63","0.006","90","","90","","90","","981.8","0.9","200","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","","","- Br4 Co Rb2 -","- Br4 Co Rb2 -","- Br16 Co4 Rb8 -","4","0.5","SH0133","Friese, K.; Madariaga, G.; Breczewski, T.","Incommensurately modulated phase of Rb~2~CoBr~4~ at 295 and 200K","Acta Crystallographica Section B","2000","56","1","17","21","10.1107/S0108768199010629","","","0.71073","MoKα","","0.0515","0.2971","","0.0375","","","","","1.77","0.88","0.88","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2101999","5.7827","0.0001","5.7827","0.0001","14.2702","0.0004","90","","90","","120","","413.259","0.015","10","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf4.8 O18 Pb6 Ti1.2 -","6","0.333333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","2.02","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102000","5.7871","0.0001","5.7871","0.0001","14.2735","0.0004","90","","90","","120","","413.984","0.015","150","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf4.8 O18 Pb6 Ti1.2 -","6","0.333333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","2","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102001","5.7943","0.0001","5.7943","0.0001","14.2742","0.0005","90","","90","","120","","415.035","0.018","290","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf4.8 O18 Pb6 Ti1.2 -","6","0.333333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","2.28","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102002","5.8025","0.0002","5.8025","0.0002","14.2648","0.0004","90","","90","","120","","415.94","0.02","440","","","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf4.8 O18 Pb6 Ti1.2 -","6","0.333333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","3","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102003","4.1072","0.0001","4.1072","0.0001","4.1072","0.0001","90","","90","","90","","69.285","0.003","520","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","lead hafnate titanate","","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","- Hf0.8 O3 Pb Ti0.2 -","1","0.0208333","SH0134","Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin","Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K","Acta Crystallographica Section B","2000","56","1","27","38","10.1107/S0108768199011453","","neutron","1.2251","neutron","","","","","","","","","","2.37","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102004","9.314","","9.314","","9.314","","90","","90","","90","","807.99","","","","","","","","","","","","","3","F m -3m","-F 4 2 3","","","","","- Cu6 O8 Pb -","- Cu6 O8 Pb -","- Cu24 O32 Pb4 -","4","","SH0137","Winkler, Björn; Chall, Michael; Pickard, Chris J.; Milman, Victor; White, Jim","Structure of Cu~6~PbO~8~","Acta Crystallographica Section B","2000","56","1","22","26","10.1107/S0108768199011015","","","0.71","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102005","8.623","","8.623","","8.623","","90","","90","","90","","641.2","","","","","","","","","","","","","3","F m -3m","-F 4 2 3","","","","","- Cu6 O8 Pb -","- Cu6 O8 Pb -","- Cu24 O32 Pb4 -","4","","SH0137","Winkler, Björn; Chall, Michael; Pickard, Chris J.; Milman, Victor; White, Jim","Structure of Cu~6~PbO~8~","Acta Crystallographica Section B","2000","56","1","22","26","10.1107/S0108768199011015","","","0.71","Mo","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102006","5.52","","5.52","","13.52","","90","","90","","120","","356.768","","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102007","5.3067","0.0004","5.3067","0.0004","13.5495","0.0008","90","","90","","120","","330.45","0.04","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102008","5.2357","0.0003","5.2357","0.0003","13.5542","0.0012","90","","90","","120","","321.78","0.04","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102009","5.1232","0.0004","5.1232","0.0004","13.6017","0.0017","90","","90","","120","","309.18","0.05","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102010","4.9462","0.0004","4.9462","0.0004","13.6689","0.0018","90","","90","","120","","289.61","0.05","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102011","4.8552","0.0003","4.8552","0.0003","13.7","0.0014","90","","90","","120","","279.68","0.04","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102012","4.8232","0.0003","4.8232","0.0003","13.7125","0.0018","90","","90","","120","","276.26","0.04","","","","","","","","","","","","3","R -3 c","-R 3 2""c","","","","","- F Nb O2 -","- F3 Nb O3 -","- F18 Nb6 O18 -","6","","AD0088","Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.","High-pressure transformations of NbO~2~F","Acta Crystallographica Section B","2000","56","2","189","196","10.1107/S0108768199015311","","","0.3738","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102013","6.98","0.001","8.915","0.002","11.566","0.002","90","","98.54","0.03","90","","711.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Acetaminophen","4-acetaminophenol","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","AV0025","Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.","Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures","Acta Crystallographica Section B","2000","56","2","299","309","10.1107/S0108768199013634","","","0.71073","MoKα","","0.1002","0.0352","","","","0.0532","","","","","","0.838","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102014","6.885","0.001","8.5819","0.0007","11.519","0.001","90","","99.12","0.01","90","","672.01","0.13","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Acetaminophen","4-acetaminophenol","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","AV0025","Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.","Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures","Acta Crystallographica Section B","2000","56","2","299","309","10.1107/S0108768199013634","","","0.71073","MoKα","","0.0859","0.0325","","","","0.0546","","","","","","0.919","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102015","6.82","0.001","8.374","0.001","11.559","0.001","90","","99.32","0.01","90","","651.43","0.14","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Acetaminophen","4-acetaminophenol","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","AV0025","Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.","Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures","Acta Crystallographica Section B","2000","56","2","299","309","10.1107/S0108768199013634","","","0.71073","MoKα","","0.0815","0.0308","","","","0.0481","","","","","","0.803","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102016","6.625","0.001","7.985","0.002","11.916","0.002","90","","99.41","0.03","90","","621.9","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Acetaminophen","4-acetaminophenol","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","AV0025","Boldyreva, Elena V.; Shakhtshneider, Tatiana P.; Vasilchenko, Marina A.; Ahsbahs, Hans; Uchtmann, H.","Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures","Acta Crystallographica Section B","2000","56","2","299","309","10.1107/S0108768199013634","","","0.71073","MoKα","","0.081","0.0312","","","","0.0632","","","","","","0.893","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102017","5.5267","0.0003","7.8824","0.0002","5.5245","0.0003","90","","90.294","0.001","90","","240.664","0.019","298","","298","","","","","","","","","3","P 1 2/m 1","-P 2y","10","","cerium niobium oxide","","- Ce0.33333 Nb O3 -","- Ce0.333335 Nb O3 -","- Ce1.33334 Nb4 O12 -","4","1","BR0090","Bridges, C.; Greedan, J. E.; Barbier, J.","Structure of the defect perovskite Ce~1/3~NbO~3~: a redetermination by electron and neutron powder diffraction","Acta Crystallographica Section B","2000","56","2","183","188","10.1107/S0108768199012951","","neutron","","neutron","","","","","","","","","","1.6","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102018","14.6241","0.0003","14.7393","0.0003","22.072","0.0004","72.2117","0.0007","73.3659","0.0008","70.2953","0.0007","4174.81","0.14","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C39.5 H64 Cs2 P2 -","- C39.5 H64 Cs2 P2 -","- C158 H256 Cs8 P8 -","4","2","BS0009","Rheingold, A. L.; Concolino, T. E.; Lam, K.-C.; Guzei, I. A.; Rabe, G. W.; Heise, H.","Two phases of {[CsPH(η^6^-2,4,6-<i>^t^</i>Bu~3~C~6~H~2~)]~2~(η^3^-toluene)~0.5~}~<i>x~</i>: their structures and interconversions","Acta Crystallographica Section B","2000","56","2","210","214","10.1107/S0108768199012677","","","0.71073","MoKα","","0.0517","0.0405","","","","0.1486","","","","","","1.173","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102019","14.2354","0.001","15.296","0.0014","18.747","0.0014","71.764","0.006","88.862","0.006","62.544","0.007","3402.7","0.6","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3,5,5-Hexaphenyltrisiloxane-1,5-diol‒pyrazine (4/1)","","- C148 H132 N2 O16 Si12 -","- C148 H132 N2 O16 Si12 -","- C148 H132 N2 O16 Si12 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0675","0.0401","","","","0.1203","","","","","","1.077","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102020","10.7764","0.001","12.8122","0.0012","15.1733","0.0013","91.999","0.011","94.851","0.013","109.063","0.007","1968.6","0.3","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3,5,5-Hexaphenyltrisiloxane-1,5-diol‒pyridine (2/3)","","- C87 H79 N3 O8 Si6 -","- C87 H79 N3 O8 Si6 -","- C87 H79 N3 O8 Si6 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0821","0.0434","","","","0.1178","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102021","16.1555","0.0009","8.4622","0.001","21.8427","0.0016","90","","97.386","0.005","90","","2961.4","0.4","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒hexamethylenetetramine (1/1)","","- C30 H34 N4 O3 Si2 -","- C30 H34 N4 O3 Si2 -","- C120 H136 N16 O12 Si8 -","4","1","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.1075","0.0443","","","","0.1156","","","","","","0.946","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102022","8.9245","0.0008","10.19","0.0017","17.366","0.0019","99.57","0.02","100.519","0.013","93.8","0.03","1523.5","0.4","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒2,2'-bipyridyl (1/1)","","- C34 H30 N2 O3 Si2 -","- C34 H30 N2 O3 Si2 -","- C68 H60 N4 O6 Si4 -","2","1","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0516","0.0365","","","","0.1166","","","","","","1.104","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102023","8.8365","0.0008","10.8028","0.001","13.3231","0.0016","108.74","0.011","89.774","0.014","94.792","0.01","1199.8","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒pyrazine (2/1)","","- C52 H48 N2 O6 Si4 -","- C52 H48 N2 O6 Si4 -","- C52 H48 N2 O6 Si4 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0806","0.0411","","","","0.1117","","","","","","1.038","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102024","6.4469","0.0015","10.2837","0.0015","10.6088","0.0015","74.645","0.011","81.968","0.013","85.511","0.011","671","0.2","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒pyridine (1/1)","","- C29 H27 N O3 Si2 -","- C29 H27 N O3 Si2 -","- C29 H27 N O3 Si2 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0489","0.0403","","","","0.1094","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102025","6.4358","0.0005","10.2497","0.0012","10.4056","0.001","76","0.007","84.438","0.009","86.372","0.012","662.32","0.11","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","1,1,3,3-Tetraphenyldisiloxane-1,3-diol‒pyrimidine (1/1)","","- C28 H26 N2 O3 Si2 -","- C28 H26 N2 O3 Si2 -","- C28 H26 N2 O3 Si2 -","1","0.5","CF0008","O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher","Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions","Acta Crystallographica Section B","2000","56","2","273","286","10.1107/S0108768199013051","","","0.71073","MoKα","","0.0521","0.0423","","","","0.1311","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102026","7.3974","0.0003","9.6352","0.0004","10.1688","0.0003","64.872","0.002","72.375","0.002","76.612","0.002","620.92","0.04","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","Benzene-1,2,4,5-tetracarboxylic acid‒4,4'-bipyridyl (1/2)","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","FR0006","Lough, Alan J.; Wheatley, Paul S.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonding behaviour of benzene-1,2,4,5-tetracarboxylic acid: supramolecular structures of different dimensionality in the 2:1 adducts formed with 4,4'-bipyridyl and hexamethylenetetramine","Acta Crystallographica Section B","2000","56","2","261","272","10.1107/S0108768199012860","","","0.71073","MoKα","","0.0495","0.0378","","","","0.1076","","","","","","1.082","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102027","9.7029","0.0006","10.9369","0.0007","16.7647","0.0011","84.271","0.003","79.399","0.003","75.264","0.003","1688.55","0.19","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","Benzeme-1,2,4,5-tetracarboxylic acid‒hexamethylenetetramine (1/2)","","- C22 H30 N8 O8 -","- C22 H30 N8 O8 -","- C66 H90 N24 O24 -","3","1.5","FR0006","Lough, Alan J.; Wheatley, Paul S.; Ferguson, George; Glidewell, Christopher","Hydrogen-bonding behaviour of benzene-1,2,4,5-tetracarboxylic acid: supramolecular structures of different dimensionality in the 2:1 adducts formed with 4,4'-bipyridyl and hexamethylenetetramine","Acta Crystallographica Section B","2000","56","2","261","272","10.1107/S0108768199012860","","","0.71073","MoKα","","0.1262","0.0482","","","","0.1142","","","","","","0.839","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102028","11.665","0.0012","44.933","0.005","5.432","0.006","87.034","0.01","100.17","0.09","89.09","0.09","2798","3","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C57 H104 O6 -","- C57 H104 O6 -","- C114 H208 O12 -","2","1","GS0001","Culot, Christine; Norberg, Bernadette; Evrard, Guy; Durant, Francois","Molecular analysis of the β-polymorphic form of trielaidin: crystal structure at low temperature","Acta Crystallographica Section B","2000","56","2","317","321","10.1107/S0108768199014020","","","1.54178","CuKα","","0.1417","0.1116","","0.2242","","0.2009","","","","","","1.197","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102029","11.1208","0.0008","11.1208","0.0008","8.0033","0.0007","90","","90","","90","","989.79","0.13","20","","20","","","","","","","","","4","I -4 2 m","I -4 2","121","ammonium tetraphenylborate","ammonium tetraphenylborate","","- C24 H24 B N -","- C24 H24 B N -","- C48 H48 B2 N2 -","2","0.125","KA0046","Steiner, Thomas; Mason, Sax A.","Short N^+^—H···Ph hydrogen bonds in ammonium tetraphenylborate characterized by neutron diffraction","Acta Crystallographica Section B","2000","56","2","254","260","10.1107/S0108768199012318","","neutron","0.8469","neutron","","0.0516","0.0382","","","","0.0659","","","","","","1.098","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102030","11.2255","0.0015","11.2255","0.0015","8.0745","0.0013","90","","90","","90","","1017.5","0.3","293","","293","2","","","","","","","","4","I -4 2 m","I -4 2","121","ammonium tetraphenylborate","ammonium tetraphenylborate","","- C24 H24 B N -","- C24 H24 B N -","- C48 H48 B2 N2 -","2","0.125","KA0046","Steiner, Thomas; Mason, Sax A.","Short N^+^—H···Ph hydrogen bonds in ammonium tetraphenylborate characterized by neutron diffraction","Acta Crystallographica Section B","2000","56","2","254","260","10.1107/S0108768199012318","","neutron","0.8469","neutron","","0.0842","0.0694","","","","0.1155","","","","","","1.225","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102031","9.126","0.005","9.126","0.005","6.718","0.002","90","0.009","90","0.009","120","0.01","484.5","0.4","293","","293","","","","","","","","","5","P 63/m","-P 6c","176","","","","- C4 H12 Cd Cl3 N -","- C12 Cd Cl3 N -","- C24 Cd2 Cl6 N2 -","2","0.166667","NA0098","Peral, I.; Madariaga, G.; Perez-Etxebarria, A.; Breczewski, T.","X-ray diffraction study of the phase transitions of (CH~3~)~4~NCdCl~3~ between 293 and 80K: a quantitative analysis of the ferroelastic domains distribution below 118K","Acta Crystallographica Section B","2000","56","2","215","225","10.1107/S0108768199013622","","","0.71073","MoKα","","0.107","0.045","","0.032","0.031","","","","0.665","0.87","0.87","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102032","18.0527","0.0005","13.1074","0.0002","20.5723","0.0005","90","","108.252","0.0011","90","","4622.98","0.19","100","1","100","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,6,9,16,19,22-Hexa-azatricyclo[22.2.2.211,14]triconta-1(26),11(29), 12,14(30),24,27-hexaene ‒ 4,4'-Sulfonyldiphenol (1/2)","","- C48 H58 N6 O8 S2 -","- C48 H58 N6 O8 S2 -","- C192 H232 N24 O32 S8 -","4","1","NA0100","Glidewell, Christopher; Ferguson, George; Lough, Alan J.; Gregson, Richard M.","3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triconta-1(26),11(29),12,14(30),24,27-hexaene, C~24~H~38~N~6~, as a building block in supramolecular chemistry: structures in two and three dimensions","Acta Crystallographica Section B","2000","56","2","287","298","10.1107/S0108768199014032","","","0.71073","MoKα","","0.0812","0.0495","","","","0.1337","","","","","","1.038","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102033","12.3442","0.0004","7.6496","0.0003","29.1745","0.0009","90","","110.686","0.002","90","","2577.29","0.16","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,6,9,16,19,22-Hexa-azatricyclo[22.2.2.211,14]triconta-1(26),11(29), 12,14(30),24,27-hexaene ‒ 4,4'-Biphenol ‒Water (1/3/2)","","- C60 H72 N6 O8 -","- C60 H71.9996 N6 O8 -","- C120 H143.999 N12 O16 -","2","0.5","NA0100","Glidewell, Christopher; Ferguson, George; Lough, Alan J.; Gregson, Richard M.","3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triconta-1(26),11(29),12,14(30),24,27-hexaene, C~24~H~38~N~6~, as a building block in supramolecular chemistry: structures in two and three dimensions","Acta Crystallographica Section B","2000","56","2","287","298","10.1107/S0108768199014032","","","0.71073","MoKα","","0.1037","0.0443","","","","0.1048","","","","","","0.844","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102034","12.135","0.0005","12.135","0.0005","12.135","0.0005","90","","90","","90","","1786.98","0.13","173","2","173","2","","","","","","","Synthetic","5","P a -3","-P 2ac 2ab 3","205","aluminium potassium alum","","Alum-(K)","- Al H24 K O20 S2 -","- Al H24 K O20 S2 -","- Al4 H96 K4 O80 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0229","0.0222","","","","0.0631","","","","","","0.904","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102035","12.164","0.0005","12.164","0.0005","12.164","0.0005","90","","90","","90","","1799.82","0.13","296","2","296","2","","","","","","","Synthetic","5","P a -3","-P 2ac 2ab 3","205","aluminium potassium alum","","Alum-(K)","- Al H24 K O20 S2 -","- Al H24 K O20 S2 -","- Al4 H96 K4 O80 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0278","0.0264","","","","0.0728","","","","","","0.92","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102036","12.207","0.0005","12.207","0.0005","12.207","0.0005","90","","90","","90","","1818.98","0.13","173","2","173","2","","","","","","","Synthetic","5","P a -3","-P 2ac 2ab 3","205","Aluminium thallium alum","","Lanmuchangite","- Al H24 O20 S2 Tl -","- Al H24 O20 S2 Tl -","- Al4 H96 O80 S8 Tl4 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0249","0.0231","","","","0.06","","","","","","1.301","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102037","12.2305","0.0005","12.2305","0.0005","12.2305","0.0005","90","","90","","90","","1829.5","0.13","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","aluminium thallium alum","","","- Al H24 O20 S2 Tl -","- Al H24 O20 S2 Tl -","- Al4 H96 O80 S8 Tl4 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0296","0.0244","","","","0.0692","","","","","","1.066","","","","has coordinates,has disorder","282535","2023-04-10","15:58:54",""
"2102038","12.2133","0.0005","12.2133","0.0005","12.2133","0.0005","90","","90","","90","","1821.79","0.13","173","2","173","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","chromium potassium alum","","","- Cr H24 K O20 S2 -","- Cr H24 K O20 S2 -","- Cr4 H96 K4 O80 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0445","0.0443","","","","0.1327","","","","","","1.13","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102039","12.2305","0.0005","12.2305","0.0005","12.2305","0.0005","90","","90","","90","","1829.5","0.13","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","chromium potassium alum","","","- Cr H24 K O20 S2 -","- Cr H24 K O20 S2 -","- Cr4 H96 K4 O80 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0465","0.0455","","","","0.1353","","","","","","1.11","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102040","12.2679","0.0005","12.2679","0.0005","12.2679","0.0005","90","","90","","90","","1846.34","0.13","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","gallium rubidium alum","","","- Ga H24 O20 Rb S2 -","- Ga H24 O20 Rb S2 -","- Ga4 H96 O80 Rb4 S8 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0495","0.0423","","","","0.1016","","","","","","1.101","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102041","12.2368","0.0005","12.2368","0.0005","12.2368","0.0005","90","","90","","90","","1832.33","0.13","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","gallium thallium alum","","","- Ga H24 O20 S2 Tl -","- Ga H24 O20 S2 Tl -","- Ga4 H96 O80 S8 Tl4 -","4","0.166667","NA0101","Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.","Structure of the alums. I. On the sulfate group disorder in the α-alums","Acta Crystallographica Section B","2000","56","2","204","209","10.1107/S0108768199014846","","","0.7107","MoKα","","0.0287","0.0226","","","","0.0639","","","","","","1.058","","","","has coordinates,has disorder","282536","2023-04-10","16:01:26",""
"2102042","18.153","0.007","15.456","0.008","15.251","0.004","102.81","0.02","113.13","0.019","99.9","0.03","3674","3","100","2","100","2","","","","","","","","3","P 1","P 1","1","b-cyclodextrin + 1,12-dodecanedioic acid complex","cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex","","- C98.32 H223.88 O102.63 -","- C98.32 H176.43 O102.65 -","- C98.32 H176.43 O102.65 -","1","1","NS0001","Makedonopoulou, Stella; Mavridis, Irene M.","Structure of the inclusion complex of β-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric β-cyclodextrin structure","Acta Crystallographica Section B","2000","56","2","322","331","10.1107/S0108768199014494","","","0.65","synchrotron","","0.0484","0.0474","","","","0.1376","","","","","","1.043","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102043","18.22","0.003","15.488","0.003","15.409","0.003","102.903","0.006","113.122","0.005","99.708","0.005","3735.3","1.2","293","2","293","2","","","","","","","","3","P 1","P 1","1","b-cyclodextrin + 1,12-dodecanedioic acid complex","cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex","","- C97.03 H209.44 O96.69 -","- C97.02 H157.07 O96.7 -","- C97.02 H157.07 O96.7 -","1","1","NS0001","Makedonopoulou, Stella; Mavridis, Irene M.","Structure of the inclusion complex of β-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric β-cyclodextrin structure","Acta Crystallographica Section B","2000","56","2","322","331","10.1107/S0108768199014494","","","1.5418","CuKα","","0.097","0.0828","","","","0.2478","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102044","9.2706","0.0019","19.726","0.004","9.83","0.002","90","","111.83","0.03","90","","1668.7","0.7","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","trans-dichlorobistriphenylarsineplatinum(II)","","","- C36 H30 As2 Cl2 Pt -","- C36 H30 As2 Cl2 Pt -","- C72 H60 As4 Cl4 Pt2 -","2","0.5","NS0002","Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke","Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)","Acta Crystallographica Section B","2000","56","2","226","233","10.1107/S0108768199014500","","","0.71073","MoKα","","0.0376","0.0262","","","","0.0608","","","","","","1.048","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102045","20.582","0.004","8.146","0.0016","23.491","0.005","90","","90","","90","","3938.5","1.4","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","trans-dichlorobistriphenylarsineplatinum(II)","","","- C38 H34 As2 Cl6 Pt -","- C38 H34 As2 Cl6 Pt -","- C152 H136 As8 Cl24 Pt4 -","4","0.5","NS0002","Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke","Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)","Acta Crystallographica Section B","2000","56","2","226","233","10.1107/S0108768199014500","","","0.71073","MoKα","","0.0569","0.0316","","","","0.067","","","","","","1.201","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102046","9.3899","0.0019","9.5481","0.0019","11.931","0.002","109.7","0.03","108.26","0.03","98.77","0.03","915.6","0.5","293","2","293","2","","","","","","","","5","P -1","-P 1","2","trans-dichlorobistriphenylarsineplatinum(II)","","","- C38 H34 As2 Cl4 Pt -","- C38 H34 As2 Cl4 Pt -","- C38 H34 As2 Cl4 Pt -","1","0.5","NS0002","Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke","Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)","Acta Crystallographica Section B","2000","56","2","226","233","10.1107/S0108768199014500","","","0.71073","MoKα","","0.052","0.039","","","","0.0976","","","","","","0.916","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102047","11.778","0.002","18.712","0.004","16.647","0.003","90","","104.78","0.03","90","","3547.4","1.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","trans-dichlorobistriphenylarsineplatinum(II)","","","- C39 H33 As2 Cl2 Pt -","- C39 H33 As2 Cl2 Pt -","- C156 H132 As8 Cl8 Pt4 -","4","1","NS0002","Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke","Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)","Acta Crystallographica Section B","2000","56","2","226","233","10.1107/S0108768199014500","","","0.71073","MoKα","","0.0478","0.0303","","","","0.0652","","","","","","1.061","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102048","9.0603","0.0011","10.6109","0.0013","9.4613","0.0014","90","","101.893","0.006","90","","890.1","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 N2 O4 S2 -","- C18 H16 N2 O4 S2 -","- C36 H32 N4 O8 S4 -","2","0.5","SE0270","Nagel, Norbert; Bock, Hans; Eller, Peter","Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine","Acta Crystallographica Section B","2000","56","2","234","244","10.1107/S0108768199005790","","","0.71073","MoKα","","0.0451","0.0377","","0.1065","0.101","","","","1.053","1.08","1.08","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102049","10.6449","0.0006","6.451","0.0004","13.1061","0.0007","90","","96.195","0.004","90","","894.74","0.09","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C18 H16 N2 O4 S2 -","- C18 H16 N2 O4 S2 -","- C36 H32 N4 O8 S4 -","2","0.5","SE0270","Nagel, Norbert; Bock, Hans; Eller, Peter","Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine","Acta Crystallographica Section B","2000","56","2","234","244","10.1107/S0108768199005790","","","0.71073","MoKα","","0.0373","0.0327","","0.0886","0.085","","","","1.027","1.037","1.037","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102050","17.503","0.002","7.731","0.0009","15.188","0.002","90","","90","","90","","2055.2","0.4","150","2","150","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C21 H22 N2 O5 S2 -","- C21 H22 N2 O5 S2 -","- C84 H88 N8 O20 S8 -","4","0.5","SE0270","Nagel, Norbert; Bock, Hans; Eller, Peter","Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine","Acta Crystallographica Section B","2000","56","2","234","244","10.1107/S0108768199005790","","","0.71073","MoKα","","0.0595","0.0422","","0.1136","0.1007","","","","1.04","1.073","1.073","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102051","8.4277","0.0015","13.0779","0.0014","13.401","0.002","116.532","0.006","97.1","0.02","90.425","0.015","1308.1","0.4","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H28 N2 O6 S4 -","- C22 H28 N2 O6 S4 -","- C44 H56 N4 O12 S8 -","2","1","SE0270","Nagel, Norbert; Bock, Hans; Eller, Peter","Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine","Acta Crystallographica Section B","2000","56","2","234","244","10.1107/S0108768199005790","","","0.71073","MoKα","","0.0585","0.0507","","","","0.1459","","","","","","1.026","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102052","9.6772","0.0001","13.8988","0.0002","8.9432","0.0001","90","","96.322","0.001","90","","1195.56","0.03","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","(3-cyanopropyl)[(R)-1-phenylethylamine]cobaloxime","","- C20 H4 Co D27 N6 O4 -","- C20 H31 Co N6 O4 -","- C40 H62 Co2 N12 O8 -","2","1","SE0292","Ohhara, Takashi; Harada, Jun; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct observation of deuterium migration in crystalline-state reaction by single-crystal neutron diffraction. II. 3‒1 Photoisomerization of a cobaloxime complex","Acta Crystallographica Section B","2000","56","2","245","253","10.1107/S0108768199012008","","","0.71073","MoKα","","0.0292","0.0262","","","","0.0701","","","","","","1.007","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102053","9.1579","0.0001","13.9694","0.0002","9.2757","0.0001","90","0.005","99.954","0.001","90","0.005","1168.78","0.02","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","(3-cyanopropyl)[(R)-1-phenylethylamine]cobaloxime","","- C20 H4 Co D27 N6 O4 -","- C19.9988 H30.9982 Co N5.9997 O4 -","- C39.9976 H61.9964 Co2 N11.9994 O8 -","2","1","SE0292","Ohhara, Takashi; Harada, Jun; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct Observation of Deuterium Migration in Crystalline-State Reaction by Single Crystal Neutron Diffraction II. 3-1 Photoisomerization of a Cobaloxime Complex","Acta Crystallographica, Section B","2000","56","2","245","253","10.1107/S0108768199012008","","","0.71073","MoKa","","0.0566","0.0471","","","","0.1177","","","0.976","1.072","1.072","","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102054","9.1579","0.0001","13.9694","0.0002","9.2757","0.0001","90","0.005","99.954","0.001","90","0.005","1168.78","0.02","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","(3-cyanopropyl)[(R)-1-phenylethylamine]cobaloxime","","- C20 H4 Co D27 N6 O4 -","- C20 H3.7196 Co D24.9376 N6 O4 -","- C40 H7.4392 Co2 D49.8752 N12 O8 -","2","1","SE0292","Ohhara, Takashi; Harada, Jun; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo","Direct Observation of Deuterium Migration in Crystalline-State Reaction by Single Crystal Neutron Diffraction II. 3-1 Photoisomerization of a Cobaloxime Complex","Acta Crystallographica, Section B","2000","56","2","245","253","10.1107/S0108768199012008","","neutron","1.06","Neutron","","0.1076","0.1065","","","","0.2853","","","1.108","1.107","1.107","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102055","16.2219","0.0011","8.1468","0.0003","16.334","0.0007","90","","112.911","0.005","90","","1988.35","0.19","295","2","295","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C13 H10 O -","- C13 H10 O -","- C104 H80 O8 -","8","1","AN0561","Kutzke, Hartmut; Klapper, Helmut; Hammond, Robert B.; Roberts, Kevin J.","Metastable β-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies","Acta Crystallographica, Section B: Structural Science","2000","56","3","486","496","10.1107/S0108768100000355","","","1.54178","CuKα","","","","","","","","","","2.94","","","","","","","has coordinates","199441","2020-10-21","18:00:00",""
"2102056","16.2","0.004","8.104","0.001","16.248","0.004","90","","112.82","0.02","90","","1966.2","0.7","223","","223","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C13 H10 O -","- C13 H10 O -","- C104 H80 O8 -","8","1","AN0561","Kutzke, Hartmut; Klapper, Helmut; Hammond, Robert B.; Roberts, Kevin J.","Metastable β-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies","Acta Crystallographica, Section B: Structural Science","2000","56","3","486","496","10.1107/S0108768100000355","","","1.54178","CuKα","","","","","","","","","","","","","","","","","has coordinates","199439","2020-10-21","18:00:00",""
"2102057","13.3202","0.0007","12.7223","0.0006","7.05854","0.00003","90","","90","","90","","1196.17","0.08","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","cis-diammine dibromide palladium(II)","","- Br2 H6 N2 Pd -","- Br2 H6 N2 Pd -","- Br16 H48 N16 Pd8 -","8","1","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.6","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102058","6.7854","0.0003","7.1057","0.0003","6.6241","0.0002","103.221","0.003","102.514","0.002","100.386","0.003","294.52","0.02","293","","293","","","","","","","","","4","P -1","-P 1","2","","trans-diammine dibromide palladium(II)","","- Br2 H6 N2 Pd -","- Br2 H6 N2 Pd -","- Br4 H12 N4 Pd2 -","2","1","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.96","","","","","","","has coordinates","209628","2020-10-21","18:00:00",""
"2102059","8.4315","0.0003","8.4206","0.0003","8.0916","0.0002","90","","90","","90","","574.49","0.04","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","beta-trans-diammine dibromide palladium(II)","","- Br2 H6 N2 Pd -","- Br2 H6 N2 Pd -","- Br8 H24 N8 Pd4 -","4","0.5","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.89","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102060","13.906","0.0008","13.5035","0.0008","7.505","0.0004","90","","90","","90","","1409.29","0.09","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","cis-diammine diiodide palladium(II)","","- H6 I2 N2 Pd -","- H6 I2 N2 Pd -","- H48 I16 N16 Pd8 -","8","1","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.81","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102061","8.8347","0.0005","8.841","0.0005","8.6081","0.0002","90","","90","","90","","672.36","0.05","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","beta-trans-diammine diiodide palladium(II)","","- H6 I2 N2 Pd -","- H6 I2 N2 Pd -","- H24 I8 N8 Pd4 -","4","0.5","AV0024","Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.","Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state","Acta Crystallographica, Section B: Structural Science","2000","56","3","419","425","10.1107/S0108768100000252","","","1.5418","CuKα","","","","","","","","","","1.82","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102062","3.54807","0.00005","10.81599","0.00016","18.9943","0.0002","90","","90","","90","","728.92","","","","","","","","","","","","","4","P b c 21","P 2c -2b","29","","","","- C8 H4 Na2 O4 -","- C8 H4 Na2 O4 -","- C32 H16 Na8 O16 -","4","1","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","1.14968","","","","","","","","","","","2.6","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102063","4.0053","0.0005","11.814","0.002","20.186","0.002","90","","90","","90","","955.17","","","","","","","","","","","","","4","P b c 21","P 2c -2b","29","","","","- C8 H16 N2 O4 -","- C8 H12 N2 O4 -","- C32 H48 N8 O16 -","4","1","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","1.54063","","","","","","","","","","","2.71","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102064","10.561","0.004","3.944","0.0012","11.535","0.005","90","","113.08","0.03","90","","442","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dipotassium terephthalate","","","- C8 H4 K2 O4 -","- C8 H4 K2 O4 -","- C16 H8 K4 O8 -","2","0.5","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","0.71073","MoKα","","0.0336","0.0248","","","","0.0607","","","","","","1.074","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102065","18.825","0.004","3.77","0.0008","11.179","0.002","90","","94.56","0.03","90","","790.9","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H5 K O4 -","- C8 H5 K O4 -","- C32 H20 K4 O16 -","4","0.5","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","0.71073","MoKα","","0.0455","0.0302","","","","0.0715","","","","","","1.018","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102066","18.924","0.004","3.7967","0.0008","11.481","0.002","90","","98.04","0.03","90","","816.8","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C8 H9 N O4 -","- C8 H9 N O4 -","- C32 H36 N4 O16 -","4","0.5","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","0.71073","MoKα","","0.0405","0.0293","","","","0.0755","","","","","","0.995","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102067","8.35918","0.00005","5.13212","0.00003","8.48489","0.00005","90","","93.1555","0.0004","90","","363.45","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H4 Li2 O4 -","- C2.5 H1.5 Li O2 -","- C10 H6 Li4 O8 -","4","1","BK0069","Kaduk, James A.","Terephthalate salts: salts of monopositive cations","Acta Crystallographica Section B","2000","56","3","474","485","10.1107/S0108768199014718","","","1.14968","","","","","","","","","","","1.42","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102068","5.5191","0.0001","5.5191","0.0001","3.9085","0.0005","90","","90","","90","","119.055","0.005","","","698","","","","","","","","","4","P 4 b m","P 4 -2ab","100","","sodium bismuth titanate","","- Bi0.5 Na0.5 O3 Ti -","- Bi0.5 Na0.5 O3 Ti -","- Bi Na O6 Ti2 -","2","0.25","BM0024","Jones, G. O.; Thomas, P. A.","The tetragonal phase of Na~0.5~Bi~0.5~TiO~3~ – a new variant of the perovskite structure","Acta Crystallographica Section B","2000","56","3","426","430","10.1107/S0108768100001166","","","1.595","","","","","","","","","","","0.069","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102069","16.008","0.002","15.004","0.002","7.2794","0.0007","90","","90","","90","","1748.4","0.4","293","2","293","2","","","","","","","","5","P b a m","-P 2 2ab","","","","","- H4 K3 Nd O17 Si6 -","- K3 Nd O20 Si6 -","- K12 Nd4 O80 Si24 -","4","0.5","BS0005","Haile, S. M.; Wuensch, B. J.","Structure, phase transitions and ionic conductivity of K~3~NdSi~6~O~15~·<i>x</i>H~2~O. I. α-K~3~NdSi~6~O~15~·2H~2~O and its polymorphs","Acta Crystallographica Section B","2000","56","3","335","348","10.1107/S0108768199015785","","","0.71073","MoKα","","0.0578","0.0528","","0.1571","","0.1562","","","1.016","","","1.016","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102070","14.37","0.002","15.518","0.002","14.265","0.002","90","","90","","90","","3181","0.8","293","2","293","2","","","","","","","","4","B b 21 m","B -2 -2b","36","","","","- K3 Nd O15 Si6 -","- K3.5 Nd O15 Si6 -","- K28 Nd8 O120 Si48 -","8","1","BS0008","Haile, S. M.; Wuensch, B. J.","Structure, phase transitions and ionic conductivity of K~3~NdSi~6~O~15~·<i>x</i>H~2~O. II. Structure of β-K~3~NdSi~6~O~15~","Acta Crystallographica Section B","2000","56","3","349","362","10.1107/S0108768199015797","","","0.71073","MoKα","","0.0419","0.0416","","0.1178","","0.1174","","","1.129","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102071","18.8492","0.001","18.8492","0.001","18.8492","0.001","90","","90","","90","","6697","0.6","100","2","100","2","","","","","","","","3","I 2 3","I 2 2 3","197","(C60)4(twin-TDAS)3","","","- C252 N12 S18 -","- C252 N12 S18 -","- C504 N24 S36 -","2","0.0833333","CF0010","Penicaud, Alain; Boubekeur, Kamal; Kotov, Alexander I.; Yagubskii, Eduard B.","Novel infinite three-dimensional network of neutral fullerene molecules in (C~60~)~8~(twin-TDAS)~6~","Acta Crystallographica Section B","2000","56","3","497","500","10.1107/S0108768199016560","","","0.71073","MoKα","","0.0637","0.0456","","0.1162","0.1045","","","","0.56","0.613","0.613","","","","","has coordinates,has Fobs","282213","2023-04-03","16:30:55",""
"2102072","10.033","0.002","7.9745","0.0016","29.552","0.006","90","","88.742","0.004","90","","2363.8","0.8","293","2","293","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","Arppe compound","","","- Bi24 Cl10 O31 -","- Bi24 Cl10 O31 -","- Bi48 Cl20 O62 -","2","0.5","JZ0008","Eggenweiler, U.; Keller, E.; Krämer, V.","Redetermination of the crystal structures of the `Arppe compound' Bi~24~O~31~Cl~10~ and the isomorphous Bi~24~O~31~Br~10~","Acta Crystallographica Section B","2000","56","3","431","437","10.1107/S0108768100000550","","","0.71073","MoKα","","0.1089","0.063","","","","0.1463","","","","","","0.9","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102073","10.141","0.007","4.005","0.003","29.977","0.019","90","","90.197","0.012","90","","1217.5","1.5","293","2","293","2","","","","","","","","3","A 1 2/m 1","-A 2y","12","","","","- Bi24 Br10 O31 -","- Bi24 Br10 O31 -","- Bi24 Br10 O31 -","1","0.125","JZ0008","Eggenweiler, U.; Keller, E.; Krämer, V.","Redetermination of the crystal structures of the `Arppe compound' Bi~24~O~31~Cl~10~ and the isomorphous Bi~24~O~31~Br~10~","Acta Crystallographica Section B","2000","56","3","431","437","10.1107/S0108768100000550","","","0.71073","MoKα","","0.1074","0.064","","","","0.1862","","","","","","0.913","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102074","6.2321","0.0003","9.9264","0.0006","12.812","0.0008","90","","97.079","0.005","90","","786.54","0.08","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","2-Oxa-4-androsten-3,17-dione","2-Oxa-4-androsten-3,17-dione","","- C18 H24 O3 -","- C18 H24 O3 -","- C36 H48 O6 -","2","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.0412","0.0342","","","","0.0919","","","","","","1.056","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102075","6.318","0.0004","6.4489","0.0005","38.841","0.003","90","","90","","90","","1582.5","0.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","2-Oxa-5-alpha-androstane-3,17-dione","2-Oxa-5-alpha-androstane-3,17-dione","","- C18 H26 O3 -","- C18 H26 O3 -","- C72 H104 O12 -","4","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.037","0.0307","","","","0.0886","","","","","","1.045","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102076","14.241","0.002","9.4401","0.0009","11.648","0.002","90","","90","","90","","1565.9","0.4","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","17-Hydroxy-2-oxaandrost-4-ene-3-one","17-Hydroxy-2-oxaandrost-4-ene-3-one","","- C18 H26 O3 -","- C18 H26 O3 -","- C72 H104 O12 -","4","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.034","0.0305","","","","0.0959","","","","","","1.068","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102077","6.2214","0.0007","12.05","0.001","10.888","0.001","90","","103.07","0.01","90","","795.1","0.14","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","6alpha-hydroxy-2-oxaandrost-4-ene-3,17-dione","6alpha-hydroxy-2-oxaandrost-4-ene-3,17-dione","","- C18 H24 O4 -","- C18 H24 O4 -","- C36 H48 O8 -","2","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.0377","0.0359","","0.1052","0.1013","","","","1.073","1.075","1.075","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102078","6.335","0.001","9.482","0.001","27.245","0.006","90","","90","","90","","1636.6","0.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","6-hydroxy-2-oxa-5beta-androstane-3,17-dione","6-hydroxy-2-oxa-5beta-androstane-3,17-dione","","- C18 H26 O4 -","- C18 H26 O4 -","- C72 H104 O16 -","4","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.115","0.0344","","","","0.1042","","","","","","0.982","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102079","9.3361","0.0007","9.6261","0.0007","17.764","0.002","90","","90","","90","","1596.5","0.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","6,17-dihydroxy-2-oxaandrost-4-ene-3-one","6,17-dihydroxy-2-oxaandrost-4-ene-3-one","","- C18 H26 O4 -","- C18 H26 O4 -","- C72 H104 O16 -","4","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.0351","0.0305","","0.1024","0.0859","","","","1.058","1.059","1.059","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102080","6.2246","0.0007","12.014","0.001","10.915","0.001","90","","103.09","0.01","90","","795.04","0.14","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","2-Oxa-4-androsten-3,17-dione and 2-Oxa-6beta-hydroxy-4-androsten-3,17-dione","2-Oxa-4-androsten-3,17-dione and 2-Oxa-6beta-hydroxy-4-androsten-3,17-dione","","- C18 H24 O4 -","- C18 H23.721 O3.721 -","- C36 H47.442 O7.442 -","2","1","KA0049","Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini","Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality","Acta Crystallographica Section B","2000","56","3","512","525","10.1107/S0108768199015542","","","1.54178","CuKα","","0.0334","0.0321","","","","0.088","","","","","","1.039","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102081","5.2945","0.0009","6.542","0.002","32.744","0.005","90","0.02","90.2","0.02","89.78","0.02","1134.1","0.4","293","","","","","","","","","","","3","P -1","-P 1","2","","","","- O62 P4 W18 -","- O62 P4 W18 -","- O62 P4 W18 -","1","0.5","LC0016","Pascal Roussel; Philippe Labbe; Daniel Groult","Symmetry and twins in the monophosphate tungsten bronze series (PO~2~)~4~(WO~3~)~2<i>m~</i> (2 {łeq} <i>m</i> {łeq} 14)","Acta Crystallographica Section B","2000","56","3","377","391","10.1107/S0108768199016195","","","0.71073","MoKα","","0.0572","0.0572","","0.0468","","0.0468","","","2.79","2.79","2.79","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102082","10.108","0.0004","10.108","0.0004","10.108","0.0004","90","","90","","90","","1032.75","0.12","293","","293","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Cu7 P Se6 -","- Cu7 P Se6 -","- Cu28 P4 Se24 -","4","0.333333","LC0017","Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.; Evain, M.","Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i>~=~Ag, Cu) argyrodite-type ionic conductors. II. β- and γ-Cu~7~PSe~6~","Acta Crystallographica Section B","2000","56","3","402","408","10.1107/S0108768199016614","","","0.5609","AgKα","","0.0297","0.0297","","0.0317","","0.0317","","","0.8","","","0.8","","","","has coordinates,has disorder","282068","2023-03-26","10:12:31",""
"2102083","10.113","0.001","10.113","0.001","10.113","0.001","90","","90","","90","","1034.28","0.18","353","","353","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cu7 P Se6 -","- Cu6.996 P Se6 -","- Cu27.984 P4 Se24 -","4","0.0416667","LC0017","Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.; Evain, M.","Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i>~=~Ag, Cu) argyrodite-type ionic conductors. II. β- and γ-Cu~7~PSe~6~","Acta Crystallographica Section B","2000","56","3","402","408","10.1107/S0108768199016614","","","0.71073","MoKα","","0.0201","0.0201","","0.0245","","0.0245","","","1.09","","","1.09","","","","has coordinates","282068","2023-03-26","10:12:31",""
"2102084","9.0964","0.0009","12.2225","0.0011","6.3447","0.0007","90","","106.295","0.007","90","","677.07","0.12","9.5","0.2","9.5","0.2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","Ammonium copper Tutton salt","","","- Cu H20 N2 O14 S2 -","- Cu H20 N2 O14 S2 -","- Cu2 H40 N4 O28 S4 -","2","0.5","TA0006","Figgis, Brian N.; Sobolev, Alexandre N.; Simmons, Charles J.; Hitchman, Michael A.; Stratemeier, Horst; Riley, Mark J.","Bonding effects and the crystal structures of (NH~4~)~2~[Cu(H~2~O)~6~](SO~4~)~2~ and its H~2~^18^O substituted form at 9.5K","Acta Crystallographica Section B","2000","56","3","438","443","10.1107/S0108768100000963","","","0.71073","MoKα","","0.0226","0.0213","","","","0.0597","","","","","","1.122","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102085","9.0921","0.0006","12.2195","0.0008","6.3442","0.0005","90","","106.277","0.005","90","","676.59","0.08","9.5","0.2","9.5","0.2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","Ammonium copper Tutton salt (18-O water)","","","- Cu H20 N2 O14 S2 -","- Cu H20 N2 O14 S2 -","- Cu2 H40 N4 O28 S4 -","2","0.5","TA0006","Figgis, Brian N.; Sobolev, Alexandre N.; Simmons, Charles J.; Hitchman, Michael A.; Stratemeier, Horst; Riley, Mark J.","Bonding effects and the crystal structures of (NH~4~)~2~[Cu(H~2~O)~6~](SO~4~)~2~ and its H~2~^18^O substituted form at 9.5K","Acta Crystallographica Section B","2000","56","3","438","443","10.1107/S0108768100000963","","","0.71073","MoKα","","0.0208","0.0199","","","","0.054","","","","","","1.184","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102086","40.68","0.07","40.68","0.07","12.546","0.001","90","","90","","120","","17980","4","293","2","293","2","","","","","","","","3","P 63/m","-P 6c","176","","","","- Al477.44 Cr63.42 Fe51.42 -","- Al477.44 Cr63.42 Fe51.42 -","- Al954.88 Cr126.84 Fe102.84 -","2","0.166667","ZH0020","Mo, Z.M.; Zhou, H.Y.; Kuo, K.H.","Structure of ν-Al~80.61~Cr~10.71~Fe~8.68~, a giant hexagonal approximant of a quasicrystal determined by a combination of electron microscopy and X-ray diffraction","Acta Crystallographica Section B","2000","56","3","392","401","10.1107/S0108768199015761","","","0.71069","MoKα","","0.125","0.0747","","","","0.2068","","","","","","1.085","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102087","3.9883","0.0002","3.9883","0.0002","3.9883","0.0002","90","","90","","90","","63.44","0.006","298","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- K O3 Ta -","- K O3 Ta -","- K O3 Ta -","1","0.0208333","BR0094","Zhurova, Elizabeth A.; Ivanov, Yury; Zavodnik, Valery; Tsirelson, Vladimir","Electron density and atomic displacements in KTaO~3~","Acta Crystallographica Section B","2000","56","4","594","600","10.1107/S0108768100003906","","","0.71069","MoKα","","","0.0043","","","","0.0053","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102088","7.984","0.002","9.535","0.003","18.352","0.005","90","","90","","90","","1397.1","0.7","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H19 N3 O6 -","- C13 H19 N3 O6 -","- C52 H76 N12 O24 -","4","1","BS0010","Pichon-Pesme, Virginie; Lachekar, Hassane; Souhassou, Mohamed; Lecomte, Claude","Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate","Acta Crystallographica Section B","2000","56","4","728","737","10.1107/S0108768100004390","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102089","9.659","0.001","9.672","0.001","10.739","0.001","90","","90","","90","","1003.26","0.17","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H14 N2 O7 -","- C6 H14 N2 O7 -","- C24 H56 N8 O28 -","4","1","BS0010","Pichon-Pesme, Virginie; Lachekar, Hassane; Souhassou, Mohamed; Lecomte, Claude","Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate","Acta Crystallographica Section B","2000","56","4","728","737","10.1107/S0108768100004390","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","191100","2020-10-21","18:00:00",""
"2102090","5.202","0.001","5.202","0.001","8.647","0.002","90","0.03","90","0.03","120","0.03","202.65","0.09","573","","","","","","","","","","","4","P 63","P 6c","173","","","","- K Li O4 S -","- K0.999999 Li0.999999 O4 S0.999999 -","- K2 Li2 O8 S2 -","2","0.333333","CA0003","Pinheiro, Carlos Basílio; Pimenta, Marcos Assunção; Chapuis, Gervais; Speziali, Nivaldo Lúcio","Analysis of LiKSO~4~ crystals in the temperature range from 573 to 943K","Acta Crystallographica Section B","2000","56","4","607","617","10.1107/S0108768100003219","","","0.71073","MoKα","","0.0223","0.0202","","0.0264","0.0263","","","","2.24","2.35","2.35","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102091","5.264","0.004","9.148","0.003","8.666","0.004","90","0.04","90","0.05","90","0.04","417.3","0.4","723","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","","","- K Li O4 S -","- K Li O4 S -","- K4 Li4 O16 S4 -","4","0.5","CA0003","Pinheiro, Carlos Basílio; Pimenta, Marcos Assunção; Chapuis, Gervais; Speziali, Nivaldo Lúcio","Analysis of LiKSO~4~ crystals in the temperature range from 573 to 943K","Acta Crystallographica Section B","2000","56","4","607","617","10.1107/S0108768100003219","","","0.71073","MoKα","","0.0685","0.0554","","0.063","0.0626","","","","3.55","4.06","4.06","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102092","5.27","0.002","9.193","0.002","8.751","0.002","90","","90","","90","","424","0.2","803","","","","","","","","","","","4","P m c n","-P 2n 2a","62","","","","- K Li O4 S -","- K Li O4 S -","- K4 Li4 O16 S4 -","4","0.5","CA0003","Pinheiro, Carlos Basílio; Pimenta, Marcos Assunção; Chapuis, Gervais; Speziali, Nivaldo Lúcio","Analysis of LiKSO~4~ crystals in the temperature range from 573 to 943K","Acta Crystallographica Section B","2000","56","4","607","617","10.1107/S0108768100003219","","","0.71073","MoKα","","0.0856","0.0593","","0.0647","0.0639","","","","2.95","3.63","3.63","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102093","10.231","0.003","12.878","0.004","16.804","0.002","92.39","0.02","104.31","0.02","106.17","0.03","2045.9","1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Tetrakis-μ-decylcarboxylato-bis(dodecylnicotinato)-dicopper (II)","","- C76 H134 Cu2 N2 O12 -","- C76 H134 Cu2 N2 O12 -","- C76 H134 Cu2 N2 O12 -","1","0.5","CA0004","Rusjan, Marcia; Chaia, Zulema D.; Piro, Oscar E.; Guillon, Daniel; Cukiernik, Fabio D.","Synthesis, structure and magnetic properties of tetrakis-μ-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes; crystal and molecular structure of the decyl carboxylate derivative","Acta Crystallographica Section B","2000","56","4","666","672","10.1107/S0108768100002056","","","0.71073","MoKα","","0.0799","0.0504","","0.1504","","0.1295","","","1.053","","","1.086","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102094","13.799","0.002","13.799","0.002","10.876","0.002","90","","90","","90","","2070.9","0.6","168","2","168","2","","","","","","","","3","I -4","I -4","82","2-Methylpyrazine","pyrazine, 2-methyl","","- C5 H6 N2 -","- C5 H6 N2 -","- C80 H96 N32 -","16","2","CF0007","Boese, Roland; Gehrke, Annette; Kapon, Moshe; Herbstein, Frank H.","Determining the crystal structure of twinned 2-methylpyrazine","Acta Crystallographica Section B","2000","56","4","677","681","10.1107/S0108768199016547","","","0.71073","MoKα","","0.0226","0.0213","","","","0.0501","","","","","","1.057","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102095","13.725","0.002","13.725","0.002","10.859","0.002","90","","90","","90","","2045.6","0.6","123","2","123","2","","","","","","","","3","I -4","I -4","82","2-Methylpyrazine","pyrazine, 2-methyl","","- C5 H6 N2 -","- C5 H6 N2 -","- C80 H96 N32 -","16","2","CF0007","Boese, Roland; Gehrke, Annette; Kapon, Moshe; Herbstein, Frank H.","Determining the crystal structure of twinned 2-methylpyrazine","Acta Crystallographica Section B","2000","56","4","677","681","10.1107/S0108768199016547","","","0.71073","MoKα","","0.027","0.0257","","","","0.0679","","","","","","1.082","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102096","14.6861","0.0004","13.9799","0.0003","16.7063","0.0005","90","","90","","90","","3429.97","0.16","298","2","298","2","","","","","","","","3","P b c n","-P 2n 2ab","60","meta-schoepite","","","- H16 O20 U4 -","- O20 U4 -","- O160 U32 -","8","1","CF0009","Weller, Mark T.; Light, Mark E.; Gelbrich, Thomas","Structure of uranium(VI) oxide dihydrate, UO~3~·2H~2~O; synthetic <i>meta</i>-schoepite (UO~2~)~4~O(OH)~6~·5H~2~O","Acta Crystallographica Section B","2000","56","4","577","583","10.1107/S0108768199016559","","","0.71073","MoKα","","0.0906","0.0482","","","","0.1035","","","","","","0.951","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102097","5.3893","0.0012","9.3851","0.0013","12.3681","0.0009","107.054","0.009","98.569","0.012","97.303","0.014","581.65","0.17","293","2","293","2","","","","","","","","4","P 1","P 1","1","L-histidine complexed with maleic acid","","","- C10 H13 N3 O6 -","- C10 H13 N3 O6 -","- C20 H26 N6 O12 -","2","2","HA0195","J.V. Pratap; R. Ravishankar; M.Vijayan","X-ray studies on crystalline complexes involving amino acids and peptides. XXXV. Invariance and variability in amino acid aggregation in the complexes of maleic acid with <small>L</small>-histidine and <small>L</small>-lysine","Acta Crystallographica Section B","2000","56","4","690","696","10.1107/S0108768100002202","","","1.5418","CuKα","","0.0527","0.0512","","0.1686","","0.1473","","","1.069","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102098","9.854","0.004","7.136","0.002","9.7388","0.0001","90","","115.887","0.012","90","","616.1","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-lysine complexed with maleic acid","","","- C10 H18 N2 O6 -","- C10 H18 N2 O6 -","- C20 H36 N4 O12 -","2","1","HA0195","J.V. Pratap; R. Ravishankar; M.Vijayan","X-ray studies on crystalline complexes involving amino acids and peptides. XXXV. Invariance and variability in amino acid aggregation in the complexes of maleic acid with <small>L</small>-histidine and <small>L</small>-lysine","Acta Crystallographica Section B","2000","56","4","690","696","10.1107/S0108768100002202","","","0.7093","MoKα","","0.1163","0.0573","","0.1689","0.1351","","","","1.064","1.053","1.053","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102099","10.0507","0.0005","14.2016","0.0008","8.7281","0.0008","90","","125.123","0.005","90","","1018.97","0.14","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- Al1.5 H9.4 N1.19 Na0.13 O10.32 Si2.5 -","- H3.808 N0.952 Na0.104 O8.256 Si3.2 -","- H19.04 N4.76 Na0.52 O41.28 Si16 -","5","1.25","NA0099","Gualtieri, A. F.","Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy","Acta Crystallographica Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","1.00473","x-raysynchrotron","","","","","","","","","","6.14","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102100","10.0122","0.0008","14.1943","0.0012","8.7284","0.0017","90","","125.024","0.011","90","","1015.8","0.3","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- Al1.2 H8.8 N Na0.1 O10.4 Si3 -","- H4.04 N1.01 Na0.1 O10.37 Si4 -","- H16.16 N4.04 Na0.4 O41.48 Si16 -","4","1","NA0099","Gualtieri, A. F.","Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy","Acta Crystallographica Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","1.00473","x-raysynchrotron","","","","","","","","","","11.34","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102101","9.9596","0.0003","14.2015","0.0004","8.7051","0.0005","90","","124.99","0.003","90","","1008.71","0.08","","","","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- Al0.96 H8 N0.85 Na0.1 O10.3 Si3 -","- H4.53333 N1.13333 Na0.133333 O14.12 Si5.33333 -","- H13.6 N3.4 Na0.4 O42.36 Si16 -","3","0.75","NA0099","Gualtieri, A. F.","Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy","Acta Crystallographica Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","1.00473","x-raysynchrotron","","","","","","","","","","2.68","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102102","7.537","0.001","10.183","0.001","20.843","0.001","90","","94.93","0.01","90","","1593.8","0.3","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C29 H44 O10 Si -","- C29 H44 O10 Si -","- C58 H88 O20 Si2 -","2","1","NS0003","Dillen, Jan L.M.; Bredenkamp, Martin W.; Prinsloo, Mare-Loe","Single crystal structure and molecular dynamics analysis of a <i>myo</i>-inositol derivative","Acta Crystallographica Section B","2000","56","4","738","743","10.1107/S0108768100005309","","","0.7107","MoKα","","0.0742","0.0513","","","","0.1281","","","","","","1.027","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102103","7.5722","0.0004","10.2402","0.0005","21.1352","0.0009","90","","96.188","0.002","90","","1629.29","0.14","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C29 H44 O10 Si -","- C29 H44 O10 Si -","- C58 H88 O20 Si2 -","2","1","NS0003","Dillen, Jan L.M.; Bredenkamp, Martin W.; Prinsloo, Mare-Loe","Single crystal structure and molecular dynamics analysis of a <i>myo</i>-inositol derivative","Acta Crystallographica Section B","2000","56","4","738","743","10.1107/S0108768100005309","","","0.7107","MoKα","","0.0839","0.0726","","","","0.198","","","","","","1.111","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102104","23.599","0.003","9.148","0.003","8.208","0.003","90","","87.69","0.02","90","","1770.5","0.9","298","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H11 N O -","- C10 H11 N O -","- C80 H88 N8 O8 -","8","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.038","","","","0.116","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2102105","22.444","0.001","9.557","0.002","8.632","0.001","90","","94.5","0.01","90","","1845.8","0.4","298","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H11 N O -","- C10 H11 N O -","- C80 H88 N8 O8 -","8","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.062","","","","0.212","","","","","","1.19","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102106","11.037","0.001","9.075","0.002","9.042","0.002","90","","108.42","0.01","90","","859.3","0.3","298","1","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H8 Cl N O -","- C9 H8 Cl N O -","- C36 H32 Cl4 N4 O4 -","4","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.038","","","","0.115","","","","","","1.02","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102107","11.398","0.003","9.33","0.004","8.698","0.003","90","","108.95","0.02","90","","874.8","0.5","298","1","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H8 Cl N O -","- C9 H8 Cl N O -","- C36 H32 Cl4 N4 O4 -","4","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.049","","","","0.145","","","","","","1.11","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102108","20.243","0.003","9.087","0.002","8.137","0.002","90","","90","","90","","1496.8","0.5","298","1","","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C7 H7 N O S -","- C7 H7 N O S -","- C56 H56 N8 O8 S8 -","8","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.049","","","","0.142","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2102109","16.047","0.002","5.084","0.002","9.584","0.002","90","","94.06","0.01","90","","779.9","0.4","298","1","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C9 H9 N O -","- C9 H9 N O -","- C36 H36 N4 O4 -","4","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.04","","","","0.121","","","","","","1.02","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102110","16.191","0.002","5.079","0.002","9.509","0.002","90","","93.37","0.02","90","","780.6","0.4","298","1","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C9 H9 N O -","- C9 H9 N O -","- C36 H36 N4 O4 -","4","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.051","","","","0.16","","","","","","1.05","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2102111","8.733","0.003","18.578","0.009","5.21","0.003","91.86","0.04","93.04","0.04","93.21","0.03","842.2","0.7","298","1","","","","","","","","","","5","P -1","-P 1","2","","","","- C18 H16 Cl2 N2 O2 -","- C18 H16 Cl2 N2 O2 -","- C36 H32 Cl4 N4 O4 -","2","1","OA0024","Hosomi, Hiroyuki; Ito, Yoshikatsu; Ohba, Shigeru","Crystal-to-crystal photodimerization of <i>trans</i>-cinnamamides","Acta Crystallographica Section B","2000","56","4","682","689","10.1107/S0108768100002329","","","0.71073","MoKα","","","0.091","","","","0.221","","","","","","1.6","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102112","5.20713","0.00005","5.20713","","7.40141","0.00012","90","","90","","90","","200.683","0.004","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","","","?","- Hf4 V8 -","- Hf4 V8 -","","","OS0043","Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing","Structural phase transitions of HfV~2~ at low temperatures","Acta Crystallographica Section B","2000","56","4","601","606","10.1107/S0108768100003633","","","0.7508","","","","","","","","","","","3.69","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102113","5.19096","0.00008","5.21235","0.00009","7.41751","0.0001","90","","90","","90","","200.696","0.005","","","","","","","","","","","","2","I m m a","-I 2b 2","74","","","","?","- Hf4 V8 -","- Hf4 V8 -","","","OS0043","Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing","Structural phase transitions of HfV~2~ at low temperatures","Acta Crystallographica Section B","2000","56","4","601","606","10.1107/S0108768100003633","","","0.7508","","","","","","","","","","","4.24","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102114","5.17349","0.0001","5.22109","0.00012","7.43197","0.00015","90","","90","","90","","200.747","0.007","","","","","","","","","","","","2","I m m a","-I 2b 2","74","","","","?","- Hf4 V8 -","- Hf4 V8 -","","","OS0043","Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing","Structural phase transitions of HfV~2~ at low temperatures","Acta Crystallographica Section B","2000","56","4","601","606","10.1107/S0108768100003633","","","0.7508","","","","","","","","","","","4.06","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102115","7.37515","0.00003","7.375154","","7.375154","","90","","90","","90","","401.156","0.0016","","","","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","","","","?","- Hf8 V16 -","- Hf8 V16 -","","","OS0043","Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing","Structural phase transitions of HfV~2~ at low temperatures","Acta Crystallographica Section B","2000","56","4","601","606","10.1107/S0108768100003633","","","0.7508","","","","","","","","","","","3.66","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102116","9.8588","0.0005","4.8125","0.0003","25.0546","0.0013","90","","90","","90","","1188.73","0.11","150","2","150","2","","","","","","","","4","P c a 21","P 2c -2ac","29","DL-Allylglycine","DL-2-amino-4-pentenoic acid","","- C5 H9 N O2 -","- C5 H9 N O2 -","- C40 H72 N8 O16 -","8","2","OS0044","Dalhus, Bjørn; Görbitz, Carl Henrik","Non-centrosymmetric racemates: space-group frequencies and conformational similarities between crystallographically independent molecules","Acta Crystallographica Section B","2000","56","4","715","719","10.1107/S0108768100002172","","","0.71073","MoKα","","0.0533","0.044","","","","0.1107","","","","","","1.054","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102117","8.1935","0.0002","7.709","0.0002","5.408","0.0001","90","","90","","90","","341.59","0.02","598","","","","","","","","","","","4","P n n m","-P 2 2n","58","Zirconium Hydrogen Phosphate","Zirconium Bis(hydrogenortophosphate)","","- H2 O8 P2 Zr -","- O8 P2 Zr -","- O16 P4 Zr2 -","2","0.25","OS0045","Krogh Andersen, Anne Marie; Norby, Poul","<i>Ab initio</i> structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from <i>in situ</i> temperature-resolved powder diffraction data","Acta Crystallographica Section B","2000","56","4","618","625","10.1107/S0108768100003645","","","0.9336","synchrotron","","","","","","","","","","2.34","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102118","8.3127","0.0004","6.6389","0.0004","5.3407","0.0003","90","","90","","90","","294.74","0.03","778","","","","","","","","","","","3","P n n m","-P 2 2n","58","Zirconium Pyrophosphate","Zirconium Pyrophosphate","","- O7 P2 Zr -","- O7 P2 Zr -","- O14 P4 Zr2 -","2","0.25","OS0045","Krogh Andersen, Anne Marie; Norby, Poul","<i>Ab initio</i> structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from <i>in situ</i> temperature-resolved powder diffraction data","Acta Crystallographica Section B","2000","56","4","618","625","10.1107/S0108768100003645","","","0.9336","synchrotron","","","","","","","","","","2.02","","","","","","","has coordinates","277834","2022-09-14","16:39:44",""
"2102119","5.2289","0.0001","5.4102","0.0001","13.1095","0.0003","96.332","0.001","90.622","0.001","109.493","0.001","347.02","0.012","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C12 H26 N2 O4 -","2","1","OS0046","Dalhus, Bjørn; Görbitz, Carl Henrik","Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid","Acta Crystallographica Section B","2000","56","4","720","727","10.1107/S0108768100002810","","","0.71073","MoKα","","0.0782","0.0576","","0.1698","0.1562","","","","1.056","1.11","1.11","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102120","5.2438","0.0002","5.3978","0.0002","13.2562","0.0006","93.042","0.001","92.811","0.001","109.897","0.001","351.42","0.02","140","2","140","2","","","","","","","","4","P 1","P 1","1","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C12 H26 N2 O4 -","2","2","OS0046","Dalhus, Bjørn; Görbitz, Carl Henrik","Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid","Acta Crystallographica Section B","2000","56","4","720","727","10.1107/S0108768100002810","","","0.71073","MoKα","","0.0359","0.0326","","0.0973","0.0934","","","","1.078","1.104","1.104","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102121","5.2493","0.0001","5.4006","0.0001","13.2778","0.0002","92.9433","0.0006","92.8659","0.0005","109.857","0.0007","352.657","0.011","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C12 H26 N2 O4 -","2","1","OS0046","Dalhus, Bjørn; Görbitz, Carl Henrik","Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid","Acta Crystallographica Section B","2000","56","4","720","727","10.1107/S0108768100002810","","","0.71073","MoKα","","0.0656","0.0605","","0.194","0.1915","","","","1.248","1.303","1.303","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102122","9.6706","0.0001","5.2583","0.0001","14.1018","0.0002","90","","98.033","0.001","90","","710.053","0.018","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","2","OS0046","Dalhus, Bjørn; Görbitz, Carl Henrik","Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid","Acta Crystallographica Section B","2000","56","4","720","727","10.1107/S0108768100002810","","","0.71073","MoKα","","0.0714","0.0483","","0.1237","0.108","","","","1.062","1.074","1.074","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102123","12.7853","0.0004","4.8537","0.0001","5.5276","0.0002","90","","104.264","0.002","90","","332.446","0.018","293","","293","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","B-Ta2O5","ditantalum penta oxide","","- O5 Ta2 -","- O5 Ta2 -","- O20 Ta8 -","4","0.5","OS0050","Zibrov, I. P.; Filonenko, V. P.; Sundberg, M.; Werner, P.-E.","Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~","Acta Crystallographica Section B","2000","56","4","659","665","10.1107/S0108768100005462","","","1.54056","CuKα~1~","","","","","","","","","","1.07","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102124","5.2252","0.0001","4.6991","0.0001","5.8534","0.0001","90","","108.2","0.002","90","","136.533","0.005","293","","293","","","","","","","","","2","C 1 2 1","C 2y","5","Z-Ta2O5","ditantalum penta oxide","","- O5 Ta2 -","- O5 Ta2 -","- O10 Ta4 -","2","0.5","OS0050","Zibrov, I. P.; Filonenko, V. P.; Sundberg, M.; Werner, P.-E.","Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~","Acta Crystallographica Section B","2000","56","4","659","665","10.1107/S0108768100005462","","","1.54056","CuKα~1~","","","","","","","","","","1.07","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102125","18.0525","0.0008","20.7374","0.001","3.8334","0.0002","90","","101.143","0.001","90","","1408.02","0.12","172","2","172","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","2,6-dichlorobenzonitrile","","- C7 H3 Cl2 N -","- C7 H3 Cl2 N -","- C56 H24 Cl16 N8 -","8","1","BK0072","Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J.","Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile","Acta Crystallographica Section B","2000","56","5","822","827","10.1107/S0108768100003773","","","0.71073","MoKα","","0.037","0.03","","0.081","0.077","","","","1.02","1.05","1.05","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102126","18.2269","0.0015","21.349","0.002","3.9663","0.0003","90","","101.446","0.002","90","","1512.7","0.2","174","2","174","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","2,6-dibromobenzonitrile","","- C7 H3 Br2 N -","- C7 H3 Br2 N -","- C56 H24 Br16 N8 -","8","1","BK0072","Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J.","Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile","Acta Crystallographica Section B","2000","56","5","822","827","10.1107/S0108768100003773","","","0.71073","MoKα","","0.045","0.036","","0.104","0.1","","","","1.13","1.19","1.19","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102127","24.47","","24.47","","24.47","","90","","90","","90","","14652","","293","","293","","","","","","","","","4","F m -3 c","-F 4a 2 3","226","Dehydrated Ca-A zeolite","","","- Al96 Ca48 O384 Si96 -","- Al96 Ca48 O384 Si96 -","- Al96 Ca48 O384 Si96 -","1","0.00520833","BR0095","Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude","Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data","Acta Crystallographica Section B","2000","56","5","766","772","10.1107/S0108768100006893","","","0.248","synchrotron","","0.0765","0.0765","","0.0744","0.0744","","","","2.96","2.96","2.96","","","","","has coordinates","281110","2023-02-23","13:17:20",""
"2102128","24.47","","24.47","","24.47","","90","","90","","90","","14652","","293","","293","","","","","","","","","4","F m -3 c","-F 4a 2 3","226","Dehydrated Ca-A zeolite","","","- Al96 Ca48 O384 Si96 -","- Al96 Ca48 O384 Si96 -","- Al96 Ca48 O384 Si96 -","1","0.00520833","BR0095","Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude","Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data","Acta Crystallographica Section B","2000","56","5","766","772","10.1107/S0108768100006893","","","0.248","synchrotron","","0.0699","0.0699","","0.0672","0.0672","","","","2.56","2.56","2.56","","","","","has coordinates","281110","2023-02-23","13:17:33",""
"2102129","24.47","","24.47","","24.47","","90","","90","","90","","14652","","293","","293","","","","","","","","","4","F m -3 c","-F 4a 2 3","226","Dehydrated Ca-A zeolite","","","- Al96 Ca48 O384 Si96 -","- Al96 Ca51.328 O384 Si96 -","- Al96 Ca51.328 O384 Si96 -","1","0.00520833","BR0095","Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude","Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data","Acta Crystallographica Section B","2000","56","5","766","772","10.1107/S0108768100006893","","","0.248","synchrotron","","0.066","0.066","","0.0623","0.0623","","","","2.38","2.38","2.38","","","","","has coordinates","281110","2023-02-23","13:17:36",""
"2102130","24.47","","24.47","","24.47","","90","","90","","90","","14652","","293","","293","","","","","","","","","4","F -4 3 c","F -4c 2 3","","Dehydrated Ca-A zeolite","","","- Al96 Ca48 O384 Si96 -","- Al96 Ca25.088 O384 Si96 -","- Al96 Ca25.088 O384 Si96 -","1","0.0104167","BR0095","Porcher, Florence; Souhassou, Mohamed; Graafsma, Heinz; Puig-Molina, Anna; Dusausoy, Yves; Lecomte, Claude","Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data","Acta Crystallographica Section B","2000","56","5","766","772","10.1107/S0108768100006893","","","0.248","synchrotron","","0.07","0.07","","0.0667","0.0667","","","","2.45","2.45","2.45","","","","warnings","has coordinates","281832","2023-03-13","07:46:03",""
"2102131","16.131","0.002","16.131","0.002","7.175","0.002","90","","90","","120","","1616.9","0.5","293","2","293","2","","","","","","","","4","P -3","-P 3","147","","","","- K3 Nd O17 Si7 -","- K3 Nd O17 Si7 -","- K12 Nd4 O68 Si28 -","4","0.666667","BS0011","Haile, S. M.; Wuensch, B. J.","X-ray diffraction study of K~3~NdSi~7~O~17~: a new framework silicate with a linear Si—O—Si bond","Acta Crystallographica Section B","2000","56","5","773","779","10.1107/S0108768100006704","","","0.71073","MoKα","","0.0264","0.026","","0.071","0.0702","","","","1.265","1.277","1.277","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102132","5.9556","0.0005","8.0972","0.0005","11.896","0.0008","90","","90","","90","","573.67","0.07","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(+)-Tartaric acid monoamide","","- C4 H7 N O5 -","- C4 H7 N O5 -","- C16 H28 N4 O20 -","4","1","CF0011","Rychlewska, Urszula; Warżajtis, Beata","Packing modes of (<i>R</i>,<i>R</i>)-tartaric acid esters and amides","Acta Crystallographica Section B","2000","56","5","833","848","10.1107/S0108768100004274","","","0.71073","MoKα","","0.0357","0.0328","","0.0986","0.0845","","","","1.008","1.02","1.02","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102133","10.594","0.001","10.594","0.001","13.771","0.003","90","","90","","90","","1545.6","0.4","293","2","293","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","(R,R)-(+)-Tartaric acid N-methyldiamide","","- C5 H10 N2 O4 -","- C5 H8.8 N2 O4 -","- C40 H70.4 N16 O32 -","8","1","CF0011","Rychlewska, Urszula; Warżajtis, Beata","Packing modes of (<i>R</i>,<i>R</i>)-tartaric acid esters and amides","Acta Crystallographica Section B","2000","56","5","833","848","10.1107/S0108768100004274","","","0.71073","MoKα","","0.0596","0.0415","","0.1223","0.1121","","","","1.103","1.118","1.118","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102134","5.094","0.001","11.243","0.002","16.295","0.004","90","","90","","90","","933.2","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(R,R)-(+)-Tartaric acid N,N'-dimethyldiamide monohydrate","","- C6 H14 N2 O5 -","- C6 H14 N2 O5 -","- C24 H56 N8 O20 -","4","1","CF0011","Rychlewska, Urszula; Warżajtis, Beata","Packing modes of (<i>R</i>,<i>R</i>)-tartaric acid esters and amides","Acta Crystallographica Section B","2000","56","5","833","848","10.1107/S0108768100004274","","","0.71073","MoKα","","0.0815","0.0571","","0.1627","0.146","","","","1.042","1.041","1.041","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102135","13.427","0.003","13.689","0.003","6.946","0.002","90","","90","","90","","1276.7","0.5","123","0.3","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.0673","0.0531","","0.1565","0.1439","","","","1.104","1.127","1.127","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102136","13.426","0.004","13.69","0.004","6.987","0.002","90","","90","","90","","1284.2","0.6","170","0.1","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71069","MoKα","","0.0471","0.04","","0.1181","0.1148","","","","1.04","1.087","1.087","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102137","13.466","0.004","13.691","0.004","7.053","0.002","90","","90","","90","","1300.3","0.7","180","0.2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.1421","0.0923","","0.2777","0.2356","","","","1.148","1.22","1.22","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102138","13.466","0.004","13.691","0.004","7.053","0.002","90","","90","","90","","1300.3","0.7","220","0.5","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.055","0.044","","0.1353","0.1307","","","","1.044","1.109","1.109","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102139","13.472","0.004","13.692","0.004","7.062","0.002","90","","90","","90","","1302.6","0.7","225","0.2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.1474","0.0912","","0.2724","0.2296","","","","1.171","1.248","1.248","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102140","13.472","0.004","13.692","0.004","7.09","0.002","90","","90","","90","","1307.8","0.7","239","2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.1721","0.1069","","0.3291","0.2769","","","","1.258","1.346","1.346","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102141","13.492","0.004","13.692","0.004","7.091","0.002","90","","90","","90","","1309.9","0.7","240","0.2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.2831","0.1962","","0.4904","0.4352","","","","1.314","1.545","1.545","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102142","13.498","0.004","13.691","0.004","7.095","0.002","90","","90","","90","","1311.2","0.7","242","0.2","293","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","1","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71073","MoKα","","0.2924","0.1859","","0.5103","0.4327","","","","1.288","1.48","1.48","","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102143","13.51","0.003","13.69","0.003","7.111","0.001","90","","90","","90","","1315.2","0.5","250","0.5","293","2","","","","","","","","3","I b a m","-I 2 2c","72","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","0.5","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71069","MoKα","","0.0666","0.0447","","0.1379","0.1307","","","","1.027","1.144","1.144","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102144","13.558","0.003","13.696","0.003","7.174","0.001","90","","90","","90","","1332.1","0.5","293","0.5","293","2","","","","","","","","3","I b a m","-I 2 2c","72","2-methyl-1,3-cyclohexanedione","","","- C7 H10 O2 -","- C7 H10 O2 -","- C56 H80 O16 -","8","0.5","HR0044","Katrusiak, A.","Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals","Acta Crystallographica Section B","2000","56","5","872","881","10.1107/S0108768100005905","","","0.71069","MoKα","","0.0466","0.0439","","0.1162","0.1119","","","","1.032","1.039","1.039","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102145","3.458","0.0001","3.458","0.0001","25.647","0.003","90","","90","","120","","265.59","0.03","293","2","293","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Fe Mn O3.945 Yb0.963 -","- Fe Mn O3.94 Yb0.963 -","- Fe3 Mn3 O11.82 Yb2.889 -","3","0.0833333","NA0104","Nespolo, Massimo; Isobe, Mitsumasa; Iida, Junji; Kimizuka, Noboru","Crystal structure and charge distribution of YbFeMnO~4~","Acta Crystallographica Section B","2000","56","5","805","810","10.1107/S0108768100005383","","","0.71073","MoKα","","0.0216","0.0175","","","","0.0437","","","","","","1.184","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102146","8.9136","0.0006","11.2501","0.0006","13.0585","0.0012","90","","90","","90","","1309.49","0.16","294","1","294","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) Valine","","- C10 H15 N5 O4 -","- C10 H15 N5 O4 -","- C40 H60 N20 O16 -","4","1","NA0105","Low, John N.; Ferguson, George; Glidewell, Christopher","<i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, valine, serine, threonine and methionine: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2000","56","5","882","892","10.1107/S0108768100005437","","","0.7093","MoKα","","0.0567","0.044","","","","0.126","","","","","","1.036","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102147","6.5574","0.0007","7.686","0.002","22.222","0.003","90","","90","","90","","1120","0.3","294","1","294","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) Serine Monohydrate","","- C8 H13 N5 O6 -","- C8 H13 N5 O6 -","- C32 H52 N20 O24 -","4","1","NA0105","Low, John N.; Ferguson, George; Glidewell, Christopher","<i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, valine, serine, threonine and methionine: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2000","56","5","882","892","10.1107/S0108768100005437","","","0.7107","MolybdenumKα","","0.0877","0.052","","","","0.1113","","","","","","0.977","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102148","8.3686","0.0003","6.7077","0.0003","11.123","0.0004","90","","111.265","0.002","90","","581.87","0.04","150","0.1","150","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) Threonine","","- C9 H13 N5 O5 -","- C9 H13 N5 O5 -","- C18 H26 N10 O10 -","2","1","NA0105","Low, John N.; Ferguson, George; Glidewell, Christopher","<i>N</i>-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, valine, serine, threonine and methionine: interplay of molecular, molecular‒electronic and supramolecular structures","Acta Crystallographica Section B","2000","56","5","882","892","10.1107/S0108768100005437","","","0.71073","MoKα","","0.0498","0.0367","","","","0.0946","","","","","","1.029","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102149","9.149","0.002","27.081","0.003","7.29","0.001","90","","90.82","0.01","90","","1806","0.5","290","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H16 N O4 P -","- C5 H16 N O4 P -","- C40 H128 N8 O32 P8 -","8","2","NA0106","Fábry, Jan; Petrícek, Václav; Kroupa, Jan; Císarová, Ivana","Ferroelastic structures of <i>n</i>-pentyl-, <i>n</i>- hexyl- and <i>n</i>-nonylammonium dihydrogenphosphate crystals","Acta Crystallographica Section B","2000","56","5","906","914","10.1107/S0108768100007941","","","0.71073","MoKα","","","0.0403","","","","0.0549","","","2.58","2.96","2.96","2.58","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102150","9.143","0.001","29.637","0.008","7.299","0.001","90","","90.86","0.01","90","","1977.6","0.6","290","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H18 N O4 P -","- C6 H18 N O4 P -","- C48 H144 N8 O32 P8 -","8","2","NA0106","Fábry, Jan; Petrícek, Václav; Kroupa, Jan; Císarová, Ivana","Ferroelastic structures of <i>n</i>-pentyl-, <i>n</i>- hexyl- and <i>n</i>-nonylammonium dihydrogenphosphate crystals","Acta Crystallographica Section B","2000","56","5","906","914","10.1107/S0108768100007941","","","0.71073","MoKα","","","0.0499","","","","0.0556","","","1.71","1.99","1.99","1.71","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102151","9.138","0.003","36.984","0.009","7.383","0.002","90","","90.88","0.02","90","","2494.9","1.2","290","2","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H24 N O4 P -","- C9 H24 N O4 P -","- C72 H192 N8 O32 P8 -","8","2","NA0106","Fábry, Jan; Petrícek, Václav; Kroupa, Jan; Císarová, Ivana","Ferroelastic structures of <i>n</i>-pentyl-, <i>n</i>- hexyl- and <i>n</i>-nonylammonium dihydrogenphosphate crystals","Acta Crystallographica Section B","2000","56","5","906","914","10.1107/S0108768100007941","","","0.71073","MoKα","","","0.0534","","","","0.0576","","","1.91","2.31","2.31","1.91","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102152","6.6384","0.0002","24.4389","0.0007","7.9478","0.0003","90","","93.6346","0.001","90","","1286.82","0.07","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Nitro-4'-methyldiphenyl disulfide","","- C13 H11 N O2 S2 -","- C13 H11 N O2 S2 -","- C52 H44 N4 O8 S8 -","4","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.1078","0.0459","","","","0.1465","","","","","","1.028","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102153","7.0434","0.0005","7.8315","0.0005","11.3709","0.0008","82.576","0.004","80.69","0.003","83.189","0.003","610.71","0.07","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","2-Nitro-4'-chlorodiphenyl disulfide","","- C12 H8 Cl N O2 S2 -","- C12 H8 Cl N O2 S2 -","- C24 H16 Cl2 N2 O4 S4 -","2","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.0635","0.044","","","","0.1159","","","","","","1.049","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102154","10.1301","0.0002","6.3474","0.0001","11.1133","0.0002","90","","106.644","0.008","90","","684.64","0.04","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","2,4-Dinitro-4'-methyldiphenyl disulfide","","- C13 H10 N2 O4 S2 -","- C13 H10 N2 O4 S2 -","- C26 H20 N4 O8 S4 -","2","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.0437","0.0392","","","","0.1069","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102155","8.1655","0.0003","8.2415","0.0003","9.3887","0.0004","72.1417","0.0015","83.3965","0.0014","80.332","0.003","591.48","0.04","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","2,4-Dinitrophenyl-2'-methoxycarbonylmethyl disulfide","","- C9 H8 N2 O6 S2 -","- C9 H8 N2 O6 S2 -","- C18 H16 N4 O12 S4 -","2","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.0684","0.0435","","","","0.1105","","","","","","1.044","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102156","7.1028","0.0011","22.925","0.004","7.7769","0.0014","90","","95.536","0.012","90","","1260.4","0.4","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis-(2-nitrophenyl) disulfide","","- C12 H8 N2 O4 S2 -","- C12 H8 N2 O4 S2 -","- C48 H32 N8 O16 S8 -","4","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.1163","0.0557","","","","0.1352","","","","","","1.027","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102157","14.1617","0.0005","5.3367","0.0002","22.6233","0.001","90","","91.7376","0.0013","90","","1709.01","0.12","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis-(2-nitro-4-trifluoromethylphenyl) disulfide","","- C14 H6 F6 N2 O4 S2 -","- C14 H6 F6 N2 O4 S2 -","- C56 H24 F24 N8 O16 S8 -","4","1","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.1578","0.0534","","","","0.1492","","","","","","0.941","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102158","8.8211","0.0018","11.042","0.002","21.258","0.004","101.06","0.03","91.97","0.03","91.07","0.03","2030.3","0.7","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","S-(2-Nitrophenyl) 2-nitrobenzene thiosulfonate","","- C12 H8 N2 O6 S2 -","- C12 H8 N2 O6 S2 -","- C72 H48 N12 O36 S12 -","6","3","NA0107","Glidewell, Christopher; Low, John N; Wardell, James L","Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates","Acta Crystallographica Section B","2000","56","5","893","905","10.1107/S0108768100007114","","","0.71073","MoKα","","0.247","0.0788","","","","0.1892","","","","","","0.917","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102159","13.2352","0.0011","6.6666","0.0007","10.7483","0.0009","90","0.008","90","0.008","90","0.008","948.36","0.15","293","","293","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- As O5 Rb Ti -","- As O5 Rb2 Ti -","- As8 O40 Rb16 Ti8 -","8","2","OS0048","Streltsov, Victor A.; Nordborg, Jenni; Albertsson, Jörgen","Synchrotron X-ray analysis of RbTiOAsO~4~","Acta Crystallographica Section B","2000","56","5","785","792","10.1107/S0108768100006285","","","0.75","synchrotron_xray_vertical_wiggler","","0.0179","0.0179","","0.0152","","0.0152","","","1.22","","","1.22","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102160","7.8743","0.0004","7.8743","0.0004","5.0417","0.0002","90","","90","","90","","312.61","0.03","","","","","","","","","","","","5","P -4 21 m","P -4 2ab","","","","","- Ca1.74 Co O7 Si2 Sr0.26 -","- Ca1.744 Co O7 Si2 Sr0.256 -","- Ca3.488 Co2 O14 Si4 Sr0.512 -","2","0.25","SN0002","Bagautdinov, B.; Hagiya, K.; Kusaka, K.; Ohmasa, M.; Iishi, K.","Two-dimensional incommensurately modulated structure of (Sr~0.13~Ca~0.87~)~2~CoSi~2~O~7~ crystals","Acta Crystallographica Section B","2000","56","5","811","821","10.1107/S0108768100006716","","","0.71073","MoKα","","0.0701","0.0701","","0.0524","","","","","","2.34","2.34","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102161","7.8177","0.0007","14.943","0.001","9.4845","0.0007","90","","90","","90","","1108","0.1","","","","","","","","","","","","4","C 2 2 21","C 2c 2","20","yttrium oxalate-carbonate","","","- C4 H4 O12 Y2 -","- C4 H4 O12 Y2 -","- C16 H16 O48 Y8 -","4","0.5","AN0567","Bataille, Thierry; Louër, Daniel","Powder and single-crystal X-ray diffraction study of the structure of [Y(H~2~O)]~2~(C~2~O~4~)(CO~3~)~2~","Acta Crystallographica Section B","2000","56","6","998","1002","10.1107/S0108768100010004","","","1.5406","CuKα","","","","","","","","","","","","","","","","","has coordinates","191101","2020-10-21","18:00:00",""
"2102162","7.8198","0.0005","14.949","0.001","9.4908","0.0005","90","","90","","90","","1109.46","0.12","293","2","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","yttrium oxalate-carbonate","","","- C4 H4 O12 Y2 -","- C4 H4 O12 Y2 -","- C16 H16 O48 Y8 -","4","0.5","AN0567","Bataille, Thierry; Louër, Daniel","Powder and single-crystal X-ray diffraction study of the structure of [Y(H~2~O)]~2~(C~2~O~4~)(CO~3~)~2~","Acta Crystallographica Section B","2000","56","6","998","1002","10.1107/S0108768100010004","","","0.71073","MoKα","","0.093","0.0464","","","0.0817","0.1039","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102163","16.212","0.002","16.212","0.002","13.873","0.002","90","","90","","120","","3157.7","0.7","373","","373","","","","","","","","","3","R -3 m :H","-R 3 2""","166","tris-hydroquinone fullerene","","","- C78 H18 O6 -","- C198 H24 O6 -","- C594 H72 O18 -","3","0.0833333","BK0080","Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto","Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~","Acta Crystallographica Section B","2000","56","6","1003","1010","10.1107/S0108768100007564","","","0.710769","MoKα","","","0.0471","","","","0.0733","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102164","16.177","0.002","16.177","0.002","13.813","0.002","90","","90","","120","","3130.5","0.7","293","","293","","","","","","","","","3","R -3 m :H","-R 3 2""","166","tris-hydroquinone fullerene","","","- C78 H18 O6 -","- C198 H24 O6 -","- C594 H72 O18 -","3","0.0833333","BK0080","Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto","Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~","Acta Crystallographica Section B","2000","56","6","1003","1010","10.1107/S0108768100007564","","","0.710769","MoKα","","","0.0422","","","","0.0565","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102165","16.152","0.002","16.152","0.002","13.75","0.002","90","","90","","120","","3106.6","0.7","200","","200","","","","","","","","","3","R -3 m :H","-R 3 2""","166","tris-hydroquinone fullerene","","","- C78 H18 O6 -","- C198 H24 O6 -","- C594 H72 O18 -","3","0.0833333","BK0080","Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto","Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~","Acta Crystallographica Section B","2000","56","6","1003","1010","10.1107/S0108768100007564","","","0.710769","MoKα","","","0.0322","","","","0.0565","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102166","16.119","0.002","16.119","0.002","13.687","0.002","90","","90","","120","","3079.7","0.7","100","","100","","","","","","","","","3","R -3 m :H","-R 3 2""","166","tris-hydroquinone fullerene","","","- C78 H18 O6 -","- C198 H24 O6 -","- C594 H72 O18 -","3","0.0833333","BK0080","Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto","Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~","Acta Crystallographica Section B","2000","56","6","1003","1010","10.1107/S0108768100007564","","","0.710769","MoKα","","","0.0355","","","","0.0574","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102167","11.929","0.0002","11.7639","0.0002","9.0612","0.0002","90","","103.95","0.001","90","","1234.07","0.04","150","2","150","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","5H, 10H-dithiolo[2,3-b][2,5]benzodithiocine-2-thione [low temperature (150 K) P monoclinic form]","","- C11 H8 S5 -","- C11 H8 S5 -","- C44 H32 S20 -","4","1","BM0027","Chohan, Zahid H.; Harrison, William T. A.; Howie, R. Alan; Milne, Bruce F.; Wardell, James L.","Crystallographic and molecular mechanics investigation of an order‒disorder transition and dimorphism in 5<i>H</i>,10<i>H</i>-dithiolo[2,3-<i>b</i>]-2,5-benzodithiocine-2-thione","Acta Crystallographica Section B","2000","56","6","1011","1017","10.1107/S0108768100010636","","","0.71073","MoKα","","0.0328","0.0278","","","0.0687","0.0712","","","","","","1.051","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102168","12.075","0.008","11.825","0.008","9.063","0.006","90","","102.8","0.05","90","","1261.9","1.5","298","2","298","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","5H,10H-Dithiolo[2,3-b][2,5]benzodithiocine-2-thione (C-centred monoclinic form)","","- C11 H8 S5 -","- C11 H8 S5 -","- C44 H32 S20 -","4","0.5","BM0027","Chohan, Zahid H.; Harrison, William T. A.; Howie, R. Alan; Milne, Bruce F.; Wardell, James L.","Crystallographic and molecular mechanics investigation of an order‒disorder transition and dimorphism in 5<i>H</i>,10<i>H</i>-dithiolo[2,3-<i>b</i>]-2,5-benzodithiocine-2-thione","Acta Crystallographica Section B","2000","56","6","1011","1017","10.1107/S0108768100010636","","","0.71073","MoKα","","0.137","0.0862","","","0.1847","0.2153","","","","","","1.053","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102169","8.5683","0.0002","16.208","0.0004","17.898","0.0004","90","","97.1103","0.0014","90","","2466.47","0.1","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","5H,10H-Dithiolo[2,3-b][2,5]benzodithiocine-2-thione (P monoclinic form)","","- C11 H8 S5 -","- C11 H8 S5 -","- C88 H64 S40 -","8","2","BM0027","Chohan, Zahid H.; Harrison, William T. A.; Howie, R. Alan; Milne, Bruce F.; Wardell, James L.","Crystallographic and molecular mechanics investigation of an order‒disorder transition and dimorphism in 5<i>H</i>,10<i>H</i>-dithiolo[2,3-<i>b</i>]-2,5-benzodithiocine-2-thione","Acta Crystallographica Section B","2000","56","6","1011","1017","10.1107/S0108768100010636","","","0.71073","MoKα","","0.0562","0.0363","","","0.083","0.0918","","","","","","1.032","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102170","6.618","0.003","6.618","0.003","6.019","0.003","90","","90","","90","","263.6","0.2","293","2","293","2","","","","","","","","4","I 41/a m d :2","-I 4bd 2","141","","","","- Hf0.01 O24 Si Zr0.99 -","- Hf0.01 O4 Si Zr0.99 -","- Hf0.04 O16 Si4 Zr3.96 -","4","0.125","BM0029","Ríos, Susana; Malcherek, Thomas; Salje, Ekhard K. H.; Domeneghetti, Chiara","Localized defects in radiation-damaged zircon","Acta Crystallographica Section B","2000","56","6","947","952","10.1107/S0108768100008582","","","0.71073","MoKα","","0.0162","0.0157","","","0.0392","0.0395","","","","","","1.204","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102171","14.111","0.006","7.567","0.003","15.338","0.006","90","","99.967","0.01","90","","1613","1.1","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H16 N4 O4 -","- C17 H16 N4 O4 -","- C68 H64 N16 O16 -","4","1","BM0031","Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.","Comparison of the structural motifs of acetoacetanilides and related azo pigments","Acta Crystallographica Section B","2000","56","6","1046","1053","10.1107/S0108768100010946","","","0.6891","synchrotron","","0.1045","0.0659","","","0.1554","0.1663","","","","","","0.998","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102172","8.8636","0.0015","6.605","0.003","9.2381","0.0017","90","","97.804","0.014","90","","535.8","0.3","123","2","123","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C12 H15 N O2 -","- C12 H15 N O2 -","- C24 H30 N2 O4 -","2","0.5","BM0031","Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.","Comparison of the structural motifs of acetoacetanilides and related azo pigments","Acta Crystallographica Section B","2000","56","6","1046","1053","10.1107/S0108768100010946","","","0.71069","MoKα","","0.0467","0.0333","","","0.0915","0.0985","","","","","","1.066","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102173","26.766","0.005","9.3754","0.0018","8.1729","0.0013","90","","90","","90","","2050.9","0.6","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C11 H13 N O2 -","- C11 H13 N O2 -","- C88 H104 N8 O16 -","8","1","BM0031","Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.","Comparison of the structural motifs of acetoacetanilides and related azo pigments","Acta Crystallographica Section B","2000","56","6","1046","1053","10.1107/S0108768100010946","","","0.71069","MoKα","","0.0929","0.0349","","","0.0872","0.1026","","","","","","0.986","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102174","7.3247","0.001","12.108","0.002","10.7479","0.0014","90","","99.357","0.013","90","","940.5","0.2","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H13 N O2 -","- C11 H13 N O2 -","- C44 H52 N4 O8 -","4","1","BM0031","Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.","Comparison of the structural motifs of acetoacetanilides and related azo pigments","Acta Crystallographica Section B","2000","56","6","1046","1053","10.1107/S0108768100010946","","","0.71069","MoKα","","0.1137","0.0428","","","0.1098","0.128","","","","","","1.072","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102175","8.9002","0.0018","9.2388","0.0018","9.6721","0.0019","93.73","0.03","98.73","0.03","114.46","0.03","708.3","0.3","150","","150","","","","","","","","","4","P -1","-P 1","2","","2,3,5,6-tetrafluoro-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol","","- C10 H4 F4 O2 -","- C10 H4 F4 O2 -","- C30 H12 F12 O6 -","3","1.5","BM0033","Madhavi, N. N. L.; Desiraju, Gautam R.; Bilton, Claire; Howard, Judith A. K.; Allen, Frank H.","Crystal engineering in the <i>gem</i>-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-<i>trans</i>-1,4-diethynylcyclohexa-2,5-diene-1,4-diols","Acta Crystallographica Section B","2000","56","6","1063","1070","10.1107/S0108768100011496","","","0.71073","MoKα","","0.0371","0.0336","","","0.0895","0.0928","","","","","","1.031","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102176","16.758","0.002","16.758","0.002","8.865","0.002","90","","90","","90","","2489.6","0.7","150","","150","","","","","","","","","4","I 41/a :2","-I 4ad","88","","2,3,5,6-tetrachloro-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol","","- C10 H4 Cl4 O2 -","- C10 H4 Cl4 O2 -","- C80 H32 Cl32 O16 -","8","0.5","BM0033","Madhavi, N. N. L.; Desiraju, Gautam R.; Bilton, Claire; Howard, Judith A. K.; Allen, Frank H.","Crystal engineering in the <i>gem</i>-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-<i>trans</i>-1,4-diethynylcyclohexa-2,5-diene-1,4-diols","Acta Crystallographica Section B","2000","56","6","1063","1070","10.1107/S0108768100011496","","","0.71073","MoKα","","0.059","0.0489","","","0.116","0.1245","","","","","","1.091","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102177","8.9147","0.0003","12.6402","0.0005","12.6547","0.0005","85.738","0.001","69.625","0.001","72.72","0.01","1275.75","0.11","150","","150","","","","","","","","","4","P -1","-P 1","2","","2,3,5,6-tetrabromo-trans-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol","","- C10 H4 Br4 O2 -","- C10 H4 Br4 O2 -","- C40 H16 Br16 O8 -","4","2","BM0033","Madhavi, N. N. L.; Desiraju, Gautam R.; Bilton, Claire; Howard, Judith A. K.; Allen, Frank H.","Crystal engineering in the <i>gem</i>-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-<i>trans</i>-1,4-diethynylcyclohexa-2,5-diene-1,4-diols","Acta Crystallographica Section B","2000","56","6","1063","1070","10.1107/S0108768100011496","","","0.71073","MoKα","","0.0439","0.0336","","","0.073","0.0781","","","","","","1.148","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102178","6.8286","0.0014","8.2407","0.0016","12.658","0.003","106.73","0.03","98.71","0.03","101.39","0.03","652","0.3","150","","150","","","","","","","","","3","P -1","-P 1","2","","","","- C17 H16 O -","- C17 H16 O -","- C34 H32 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","","0.71073","MoKα","","0.0634","0.0478","","","0.1199","0.1317","","","","","","1.033","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102179","5.7082","0.0001","11.3645","0.0002","11.5167","0.0001","117.268","0.001","99.257","0.001","96.726","0.001","639.735","0.019","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 Cl2 O -","- C15 H10 Cl2 O -","- C30 H20 Cl4 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","","0.71073","MoKα","","0.0431","0.0378","","","0.0987","0.1043","","","","","","1.11","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102180","5.728","0.0001","11.362","0.0002","11.521","0.0001","117.24","0.001","99.25","0.001","96.86","0.001","641.866","0.019","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 Cl2 O -","- C15 H10 Cl2 O -","- C30 H20 Cl4 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","neutron","","neutron","","0.0668","0.0668","","","0.1281","0.1281","","","","","","5.444","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102181","5.7906","0.0012","11.325","0.002","11.907","0.002","115.67","0.03","99.43","0.03","97.91","0.03","674.9","0.3","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 Br2 O -","- C15 H10 Br2 O -","- C30 H20 Br4 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","","0.71073","MoKα","","0.0367","0.0276","","","0.0691","0.0718","","","","","","1.071","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102182","5.6413","0.0003","10.2599","0.0005","17.3238","0.0009","100.45","0.002","97.79","0.002","95.477","0.002","969.51","0.09","150","","150","","","","","","","","","3","P -1","-P 1","2","","","","- C27 H20 O -","- C27 H15 O -","- C54 H30 O2 -","2","1","BM0034","Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.","Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds","Acta Crystallographica Section B","2000","56","6","1071","1079","10.1107/S010876810001154X","","","0.71073","MoKα","","0.1171","0.0759","","","0.2025","0.2336","","","","","","1.038","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102183","15.25","0.002","15.25","0.002","6.8149","0.0014","90","","90","","120","","1372.6","0.4","150","2","150","2","","","","","","","","6","P 63","P 6c","173","","2,4,6-tris-(4-chlorophenoxy)-1,3,5-triazine tribromobenzene","","- C27 H15 Br3 Cl3 N3 O3 -","- C27 H15 Br3 Cl3 N3 O3 -","- C54 H30 Br6 Cl6 N6 O6 -","2","0.333333","BM0035","Broder, Charlotte K.; Howard, Judith A. K.; Keen, David A.; Wilson, Chick C.; Allen, Frank H.; Jetti, Ram K. R.; Nangia, Ashwini; Desiraju, Gautam R.","Halogen trimer synthons in crystal engineering: low-temperature X-ray and neutron diffraction study of the 1:1 complex of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene","Acta Crystallographica Section B","2000","56","6","1080","1084","10.1107/S0108768100011551","","","0.71073","MoKα","","0.0328","0.0267","","","0.0623","0.0642","","","","","","1.037","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102184","15.166","0.006","15.166","0.006","6.743","0.002","90","","90","","120","","1343.2","0.9","100","5","100","5","","","","","","","","6","P 63","P 6c","173","","","","- C27 H15 Br3 Cl3 N3 O3 -","- C27 H15 Br3 Cl3 N3 O3 -","- C54 H30 Br6 Cl6 N6 O6 -","2","0.333333","BM0035","Broder, Charlotte K.; Howard, Judith A. K.; Keen, David A.; Wilson, Chick C.; Allen, Frank H.; Jetti, Ram K. R.; Nangia, Ashwini; Desiraju, Gautam R.","Halogen trimer synthons in crystal engineering: low-temperature X-ray and neutron diffraction study of the 1:1 complex of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene","Acta Crystallographica Section B","2000","56","6","1080","1084","10.1107/S0108768100011551","","neutron","","neutron","","0.0834","0.0834","","","0.2121","0.2121","","","","","","1.23","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102185","6.6158","0.0002","6.6604","0.0002","12.0551","0.0004","94.373","0.002","90.836","0.002","91.512","0.002","529.39","0.03","293","2","293","2","","","","","","","hydrothermal synthesis, 0.10 GPa, 1008 K","3","P -1","-P 1","2","dysprosium disilicate","dysprosium disilicate","","- Dy2 O7 Si2 -","- Dy2 O7 Si2 -","- Dy8 O28 Si8 -","4","2","BR0099","Fleet, Michael E.; Liu, Xiaoyang","Structure and complex twinning of dysprosium disilicate (Dy~2~Si~2~O~7~), Type B","Acta Crystallographica Section B","2000","56","6","940","946","10.1107/S0108768100008545","","","0.70926","MoKα","","0.1313","0.0325","","0.0407","","0.0407","","","","","","0.978","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102186","11.079","0.002","11.262","0.001","12.195","0.002","64.843","0.01","76.119","0.01","66.059","0.01","1254.6","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","hexa(thiourea)dicopper(I) sulphate monohydrate","","- C12 H52 Cu4 N24 O10 S14 -","- C12 H52 Cu4 N24 O10 S14 -","- C12 H52 Cu4 N24 O10 S14 -","1","0.5","CA0005","Piro, O. E.; Piatti, R. C. V.; Bolzán, A. E.; Salvarezza, R. C.; Arvia, A. J.","X-ray diffraction study of copper(I) thiourea complexes formed in sulfate-containing acid solutions","Acta Crystallographica Section B","2000","56","6","993","997","10.1107/S0108768100008028","","","0.71073","MoKα","","0.0305","0.0255","","0.0676","0.0646","","","","1.08","1.094","1.094","","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2102187","11.5945","0.0003","12.2912","0.0004","7.8944","0.0002","90","","90.018","0.001","90","","1125.03","0.05","90","2","90","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","","0.71073","MoKα","","0.0412","0.0348","","0.085","","0.0787","","","1.158","","","1.117","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102188","11.5972","0.0002","12.2873","0.0002","7.8877","0.0001","90","","90.021","0.001","90","","1123.98","0.03","100","2","100","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","","0.71073","MoKα","","0.1245","0.0763","","0.0814","","0.0745","","","2.382","","","2.846","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102189","11.7304","0.0004","12.3278","0.0002","7.8844","0.0002","90","","90.173","0.002","90","","1140.16","0.05","200","2","200","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","","0.71073","MoKα","","0.0636","0.0463","","0.0743","","0.0678","","","1.668","","","1.721","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102190","11.8751","0.0005","12.3735","0.0005","7.8876","0.0003","90","","90.412","0.002","90","","1158.95","0.08","290","2","290","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","","0.71073","MoKα","","0.0826","0.0514","","0.1106","","0.0886","","","1.305","","","1.297","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102191","11.571","0.002","12.258","0.003","7.868","0.002","90","","90.11","0.03","90","","1116","0.4","100","2","100","2","","","","","","","","3","C 1 c 1","C -2yc","9","DCNP","","","- C13 H10 N4 -","- C13 H10 N4 -","- C52 H40 N16 -","4","1","HA0196","Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.","Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction","Acta Crystallographica Section B","2000","56","6","1085","1093","10.1107/S0108768100008855","","neutron","","PulsedneutronsatISIS,UK","","0.0737","0.0731","","0.1073","","0.0832","","","4.016","","","4.016","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102192","14.3179","0.0004","7.1112","0.0002","10.1023","0.0003","90","","90","","90","","1028.59","0.05","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- Cu7 P Se6 -","- Cu7 P Se6 -","- Cu28 P4 Se24 -","4","1","LC0028","Gaudin, E.; Petricek, V.; Boucher, F.; Taulelle, F.; Evain, M.","Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) argyrodite-type ionic conductors. III. α-Cu~7~PSe~6~","Acta Crystallographica Section B","2000","56","6","972","979","10.1107/S0108768100010260","","x-ray","0.71073","MoKα","","0.2954","0.0466","","","0.0486","0.0804","","","","0.62","0.62","1.06","","","","has coordinates","277836","2022-09-14","17:02:02",""
"2102193","10.356","0.004","10.35","0.002","10.353","0.006","90","","90","","90.04","0.03","1109.7","0.8","121","","","","","","","","","","","4","P 1 1 21","P 2c","4","","","","- Cd2 O12 S3 Tl2 -","- Cd2 O12 S3 Tl2 -","- Cd8 O48 S12 Tl8 -","4","2","NA0103","Guelylah, A.; Madariaga, G.; Morgenroth, W.; Aroyo, M. I.; Breczewski, T.; Bocanegra, E. H.","X-ray structure determination of the monoclinic (121K) and orthorhombic (85K) phases of langbeinite-type dithallium dicadmium sulfate","Acta Crystallographica Section B","2000","56","6","921","935","10.1107/S0108768100009514","","x-ray","0.5502","Synchrotron","","0.0442","0.0442","","0.0639","","0.0639","","","13.78","","","13.78","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102194","10.327","0.003","10.345","0.004","10.406","0.005","90","","90","","90","","1111.7","0.8","85","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- Cd2 O12 S3 Tl2 -","- Cd2 O12 S3 Tl2 -","- Cd8 O48 S12 Tl8 -","4","1","NA0103","Guelylah, A.; Madariaga, G.; Morgenroth, W.; Aroyo, M. I.; Breczewski, T.; Bocanegra, E. H.","X-ray structure determination of the monoclinic (121K) and orthorhombic (85K) phases of langbeinite-type dithallium dicadmium sulfate","Acta Crystallographica Section B","2000","56","6","921","935","10.1107/S0108768100009514","","x-ray","0.71073","MoKα","","0.0888","0.0573","","0.0804","","0.0602","","","1.94","","","2.33","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2102195","8.7336","0.0003","10.9388","0.0003","11.0284","0.0003","114.58","0.0017","91.966","0.0018","111.674","0.0018","868.09","0.05","150","2","150","2","","","","","","","Synthesised by authors, see text","4","P -1","-P 1","2","","meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane‒3,5- dinitrobenzoic acid(1/2)","","- C30 H44 N8 O12 -","- C30 H44 N8 O12 -","- C30 H44 N8 O12 -","1","0.5","NA0108","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions","Acta Crystallographica Section B","2000","56","6","1054","1062","10.1107/S0108768100008302","","","0.71073","MoKα","","0.0756","0.049","","","0.1167","0.1329","","","","","","1.071","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102196","11.876","0.0005","13.8395","0.0006","15.8571","0.0007","90","","90","","90","","2606.2","0.2","100","2","100","2","","","","","","","Synthesised by authors, see text","4","P 21 21 21","P 2ac 2ab","19","","meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane‒5- hydroxyisophthalic acid‒water (1/1/1)","","- C24 H44 N4 O6 -","- C24 H44 N4 O6 -","- C96 H176 N16 O24 -","4","1","NA0108","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions","Acta Crystallographica Section B","2000","56","6","1054","1062","10.1107/S0108768100008302","","","0.71073","MoKα","","0.075","0.0579","","","0.1169","0.1243","","","","","","1.044","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102197","16.0262","0.0004","11.6461","0.0003","15.7907","0.0003","90","","118.652","0.0012","90","","2586.33","0.11","100","2","100","2","","","","","","","Synthesised by authors, see text","4","P 1 21/c 1","-P 2ybc","14","","racemic-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane‒5- hydroxyisophthalic acid‒water (1/1/1)","","- C24 H44 N4 O6 -","- C24 H44 N4 O6 -","- C96 H176 N16 O24 -","4","1","NA0108","Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions","Acta Crystallographica Section B","2000","56","6","1054","1062","10.1107/S0108768100008302","","","0.71073","MoKα","","0.0661","0.0485","","","0.116","0.1257","","","","","","1.017","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2102198","57.368","0.001","22.783","0.001","5.6945","0.0005","90","","90","","90","","7442.8","0.7","293","","293","","","","","","","","","3","I b a 2","I 2 -2c","45","","","","- C35 H66 O6 -","- C35 H66 O6 -","- C280 H528 O48 -","8","1","NA0109","Van Langevelde, Arjen; Van Malssen, Kees; Driessen, René; Goubitz, Kees; Hollander, Frank; Peschar, René; Zwart, Peter; Schenk, Henk","Structure of C~<i>n~</i>C~<i>n~+2</i>C~<i>n~</i>-type (<i>n</i> = even) β'-triacylglycerols","Acta Crystallographica Section B","2000","56","6","1103","1111","10.1107/S0108768100009927","","","0.5061","synchrotron","","0.312","0.175","","0.323","","0.165","","","1.547","","","1.163","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102199","76.21","0.04","22.63","0.01","5.673","0.002","90","","90","","90","","9784","8","295","","295","2","","","","","","","","3","I b a 2","I 2 -2c","45","","","","- C47 H90 O6 -","- C47 H90 O6 -","- C376 H720 O48 -","8","1","NA0109","Van Langevelde, Arjen; Van Malssen, Kees; Driessen, René; Goubitz, Kees; Hollander, Frank; Peschar, René; Zwart, Peter; Schenk, Henk","Structure of C~<i>n~</i>C~<i>n~+2</i>C~<i>n~</i>-type (<i>n</i> = even) β'-triacylglycerols","Acta Crystallographica Section B","2000","56","6","1103","1111","10.1107/S0108768100009927","powder diffraction","","0.650515","","","","","","","","","7.4","5.7","2.92","","","","","","","has coordinates","296843","2024-12-11","14:15:26",""
"2102200","12.287","0.006","7.511","0.003","10.775","0.005","90","","112.542","0.014","90","","918.4","0.7","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca2 H8 O11 P2 -","- Ca2 O11 P2 -","- Ca8 O44 P8 -","4","1","OS0054","Balić-Zunić, Tonci; Christoffersen, Margaret R.; Christoffersen, Jørgen","Structure of the β form of calcium pyrophosphate tetrahydrate","Acta Crystallographica Section B","2000","56","6","953","958","10.1107/S0108768100009447","","","0.71073","MoKα","","0.1751","0.0695","","","0.1344","0.1651","","","","","","0.874","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2102201","5.8838","0.0011","16.0925","0.0019","14.929","0.002","90","","95.547","0.015","90","","1406.9","0.4","122","0.5","122","0.5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","dihydroxy phenylselenonium 4-methylphenyl sulfonate","","- C13 H14 O5 S Se -","- C13 H14 O5 S Se -","- C52 H56 O20 S4 Se4 -","4","1","OS0057","Sørensen, Henning Osholm; Stuhr-Hansen, Nicolai; Henriksen, Lars; Larsen, Sine","Structural characterization of protonated benzeneseleninic acid, the dihydroxyselenonium ion","Acta Crystallographica Section B","2000","56","6","1029","1034","10.1107/S0108768100010697","","","1.54184","CuKα","","0.0276","0.0269","","","0.075","0.0752","","","","","","2.386","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102202","40.641","0.005","22.268","0.003","5.7881","0.0013","90","","90","","90","","5238.2","1.5","122","0.5","122","0.5","","","","","","","","5","F d d 2","F 2 -2d","43","","dihydroxy phenylselenonium benzene sulfonate","","- C12 H12 O5 S Se -","- C12 H10 O5 S Se -","- C192 H160 O80 S16 Se16 -","16","1","OS0057","Sørensen, Henning Osholm; Stuhr-Hansen, Nicolai; Henriksen, Lars; Larsen, Sine","Structural characterization of protonated benzeneseleninic acid, the dihydroxyselenonium ion","Acta Crystallographica Section B","2000","56","6","1029","1034","10.1107/S0108768100010697","","","1.54184","CuKα","","0.0772","0.0737","","","0.1416","0.1425","","","","","","5.839","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2102203","12.786","0.002","6.3927","0.0008","10.5585","0.0009","90","","90","","90","","863.02","0.19","293","1","293","1","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- Cr0.05 K0.87 O5 P Sr0.06 Ti0.95 -","- Cr0.0485 K0.8695 O5 P Sr0.058 Ti0.9515 -","- Cr0.388 K6.956 O40 P8 Sr0.464 Ti7.612 -","8","2","OS0060","Norberg, Stefan T.; Streltsov, Victor A.; Svensson, Göran; Albertsson, Jörgen","Dopant positions in strontium/chromium- and barium-doped KTP, determined with synchrotron X-radiation","Acta Crystallographica Section B","2000","56","6","980","987","10.1107/S0108768100012866","","","0.75","synchrotronx-rayverticalwiggler","","0.028","0.028","","0.032","","0.032","","","2.493","","","2.493","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2102204","12.851","0.006","6.418","0.003","10.62","0.005","90","","90","","90","","875.9","0.7","120","1","120","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- Ba0.06 K0.88 O5 P Ti -","- Ba0.0615 K0.8775 O5 P Ti -","- Ba0.492 K7.02 O40 P8 Ti8 -","8","2","OS0060","Norberg, Stefan T.; Streltsov, Victor A.; Svensson, Göran; Albertsson, Jörgen","Dopant positions in strontium/chromium- and barium-doped KTP, determined with synchrotron X-radiation","Acta Crystallographica Section B","2000","56","6","980","987","10.1107/S0108768100012866","","","0.75","synchrotronx-rayverticalwiggler","","0.033","0.031","","0.051","","0.045","","","3.34","","","2.97","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2102205","7.5866","0.0002","8.9294","0.0002","13.4851","0.0003","95.762","0.001","106.263","0.001","101.386","0.001","847.87","0.04","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","diethylstilbestrol acetonitrile solvate (1/1)","","- C20 H23 N O2 -","- C20 H23 N O2 -","- C40 H46 N2 O4 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0734","0.0512","","","0.1385","0.16","","","","","","1.065","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2102206","7.8841","0.0005","9.1401","0.0005","13.6505","0.0008","90.975","0.002","105.924","0.002","100.892","0.002","926.41","0.1","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","diethylstilbestrol dimethylsulfoxide solvate (1/1)","","- C20 H26 O3 S -","- C20 H26 O3 S -","- C40 H52 O6 S2 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0507","0.0404","","","0.111","0.1214","","","","","","1.065","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102207","7.6393","0.0001","9.9833","0.0003","13.3161","0.0001","91.883","0.002","104.036","0.001","104.311","0.001","950","0.03","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","diethylstilbestrol N,N-dimethylformamide solvate (1/1)","","- C21 H27 N O3 -","- C21 H27 N O3 -","- C42 H54 N2 O6 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0605","0.0468","","","0.1334","0.1467","","","","","","1.035","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102208","9.6266","0.0015","13.662","0.002","15.365","0.002","69.979","0.002","77.853","0.002","83.927","0.003","1854.9","0.5","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol acetone solvate (1/1)","","- C21 H26 O3 -","- C21 H26 O3 -","- C84 H104 O12 -","4","2","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0902","0.0527","","","0.1125","0.1336","","","","","","1.042","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102209","5.6981","0.0002","21.1274","0.0007","16.0891","0.0006","90","","90.914","0.002","90","","1936.66","0.12","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethylstilbestrol 2-propanol solvate (1/1)","","- C21 H28 O3 -","- C21 H28 O3 -","- C84 H112 O12 -","4","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0655","0.0491","","","0.1234","0.1346","","","","","","1.044","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102210","6.2717","0.0006","7.433","0.0008","20.364","0.002","85.14","0.002","85.031","0.002","82.626","0.002","935.32","0.16","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol tert-butanol solvate (1/4)","","- C34 H60 O6 -","- C33.984 H59.964 O5.996 -","- C33.984 H59.964 O5.996 -","1","0.5","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0734","0.0572","","","0.1491","0.1648","","","","","","1.046","","","warnings","has coordinates,has disorder","249446","2020-10-21","18:00:00",""
"2102211","7.7092","0.0004","8.932","0.0005","15.3466","0.0008","93.797","0.002","100.629","0.002","98.866","0.002","1021.32","0.09","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol etanol solvate dihydrate (1/1/2)","","- C20 H30 O5 -","- C19.994 H29.985 O4.997 -","- C39.988 H59.97 O9.994 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0626","0.0463","","","0.1344","0.1465","","","","","","1.027","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102212","7.7102","0.0002","8.9295","0.0002","15.4299","0.0003","94.337","0.001","100.071","0.001","98.291","0.001","1029.46","0.04","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol 1-propanol solvate dihydrate (1/1/2)","","- C21 H32 O5 -","- C21.006 H32.014 O5 -","- C42.012 H64.028 O10 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0584","0.0418","","","0.1101","0.1219","","","","","","1.048","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102213","7.5712","0.0006","9.1543","0.0007","13.5964","0.001","73.691","0.003","75.46","0.003","80.517","0.003","870.95","0.12","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","diethylstilbestrol methanol solvate hydrate (1/1/0.79)","","- C19 H25.58 O3.79 -","- C19.001 H24.301 O3.799 -","- C38.002 H48.602 O7.598 -","2","1","OS0062","Görbitz, Carl Henrik; Hersleth, Hans-Petter","Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example","Acta Crystallographica Section B","2000","56","6","1094","1102","10.1107/S0108768100012805","","","0.71073","MoKα","","0.0767","0.0618","","","0.1692","0.1875","","","","","","1.047","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2102214","4.988","0.003","4.988","0.003","9.997","0.007","90","","90","","120","","215.4","0.2","298","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- D K S -","- D K S -","- D3 K3 S3 -","3","0.0833333","SN0007","Haarmann, Frank; Jacobs, Herbert; Reehuis, Manfred; Loose, Anja","Anharmonicity of potentials of atoms in potassium hydrogensulfide (KDS) determined by neutron single-crystal diffraction","Acta Crystallographica Section B","2000","56","6","988","992","10.1107/S0108768100011952","","neutron","0.912","neutron","","","0.0582","","","0.0293","0.0309","","","2.24","","","1.76","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105357","29.21999","","12.67","","5.62","","90","","90","","90","","2080.62","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Ag2 Sn O3","","- Ag2 O3 Sn -","- Ag2 O3 Sn -","- Ag48 O72 Sn24 -","24","6","","Carlsson, A.; Linke, C.; Svensson, C.; Bovin, J.O.; Oku, T.; Wallenberg, L.R.; Jansen, M.","Modulated structure of Ag2 Sn O3 studied by high-resolution electron microscopy","Acta Crystallographica B (39,1983-)","2000","56","","363","368","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2106073","4.905","","5.112","","29.857","","90","","93.45","","90","","747.288","","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","Bi0.868 Sr O2","","- Bi0.868 O2 Sr -","- Bi0.868 O2 Sr -","- Bi6.944 O16 Sr8 -","8","1","","Leligny, H.; Grebille, D.; Perez, O.; Masset, A.C.; Hervieu, M.; Raveau, B.","A five-dimensional structural investigation of the misfit layer compound (Bi0.87 Sr O2)2 (Co O2)1.82","Acta Crystallographica B (39,1983-)","2000","56","","173","182","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"6000092","7.9602","","5.6779","","5.6967","","90","","90.047","","90","","257.47","","","","","","","","","","","","","4","I2/m","","","","","","- Co O6 Pb2 W -","","","","","","Baldinozzi, G.; Calvarin, G.; Sciau, P.; Grebille, D.; Suard, E.","Neutron Rietveld refinement of the incommensurate phase of the ordered perovskite Pb2CoWO6","Acta Crystallographica B","2000","56","4","570","576","10.1107/S0108768100000677","","","","","","","","","","","","","","","","","","","","","","188498","2020-10-21","18:00:00",""
"9007697","9.314","","9.314","","9.314","","90","","90","","90","","807.995","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","Murdochite","- Cu6 O8 Pb -","- Cu6 O8 Pb -","- Cu24 O32 Pb4 -","4","0.0208333","","Winkler, B.; Chall, M.; Pickard, C. J.; Milman, V.; White, J.","Structure of Cu6PbO8 Note: these are model structure derived from quantum calculations This model appears to be the stable phase at ambient conditions","Acta Crystallographica, Section B","2000","56","1","22","26","10.1107/S0108768199011015","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007698","8.623","","8.623","","8.623","","90","","90","","90","","641.173","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","Murdochite","- Cu6 O8 Pb -","- Cu6 O8 Pb -","- Cu24 O32 Pb4 -","4","0.0208333","","Winkler, B.; Chall, M.; Pickard, C. J.; Milman, V.; White, J.","Structure of Cu6PbO8 Note: these are model structure derived from quantum calculations This model appears to be the stable phase at high pressure","Acta Crystallographica, Section B","2000","56","1","22","26","10.1107/S0108768199011015","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9011298","14.6861","","13.9799","","16.7063","","90","","90","","90","","3429.97","","","","150","","","","","","","","Synthetic","3","P b c n","-P 2n 2ab","60","","","Metaschoepite","- H34 O40 U8 -","- H32 O40 U8 -","- H128 O160 U32 -","4","0.5","","Weller, M. T.; Light, M. E.; Gelbrich, T.","Structure of uranium (VI) oxide dihydrate UO3*2H2O; synthetic meta-schoepite (UO2)4O(OH)6*5H2O Sample: T = 150 K","Acta Crystallographica, Section B","2000","56","4","577","583","10.1107/S0108768199016559","","","","","","","","","","","","","","","","","","","","","has coordinates","284046","2023-05-28","13:40:51",""
"9011299","10.0507","","14.2016","","8.7281","","90","","125.123","","90","","1018.97","","","","","","","","","","","","Vallerano, Rome, Italy","6","P 1 21/m 1","-P 2yb","11","","","","- Al3 H21.52 N2.38 Na0.26 O20.64 Si5 -","- Al3 H18.8 N2.38 Na0.26 O20.64 Si5 -","- Al6 H37.6 N4.76 Na0.52 O41.28 Si10 -","2","0.5","","Gualtieri, A. F.","Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 1","Acta Crystallographica, Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:11",""
"9011300","10.0122","","14.1943","","8.7284","","90","","125.024","","90","","1015.82","","","","","","","","","","","","Perrier, Puy du Dome, France","6","P 1 21/m 1","-P 2yb","11","","","","- Al2.2 H20.08 N2.02 Na0.2 O20.74 Si5.8 -","- Al2.2 H17.56 N2.02 Na0.2 O20.74 Si5.8 -","- Al4.4 H35.12 N4.04 Na0.4 O41.48 Si11.6 -","2","0.5","","Gualtieri, A. F.","Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 2","Acta Crystallographica, Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:11",""
"9011301","9.9596","","14.2015","","8.7051","","90","","124.99","","90","","1008.71","","","","","","","","","","","","Monte Lungo, M. Berici, Vicenza, Italy","6","P 1 21/m 1","-P 2yb","11","","","","- Al1.9 H18.8 N1.7 Na0.2 O21.18 Si6.1 -","- Al1.9 H17.16 N1.7 Na0.2 O21.18 Si6.1 -","- Al3.8 H34.32 N3.4 Na0.4 O42.36 Si12.2 -","2","0.5","","Gualtieri, A. F.","Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 3","Acta Crystallographica, Section B","2000","56","4","584","593","10.1107/S0108768100002032","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:11",""