# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T15:58:27+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: Structural Science') AND volume = 54 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
"1001821","5.312","0.001","6.5557","0.0008","42.196","0.008","90","","90","","90","","1469.4","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Phosphorus tungsten oxide (4/24/80)","","- O80 P4 W24 -","- O80 P4 W24 -","- O80 P4 W24 -","1","0.25","","Roussel, P; Mather, G; Domenges, B; Groult, D; Labbe, P","Structural investigation of P4 W24 O80: A new monophosphate tungsten bronze","Acta Crystallographica B (39,1983-)","1998","54","","365","375","","","","","","","0.0284","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2002890","11.211","0.005","12.862","0.003","23.05","0.01","90","","94.37","0.03","90","","3314","2","293","","293","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H66 Mo12 N4 O50 P2 -","- C24 Mo12 N4 O50 P2 -","- C48 Mo24 N8 O100 P4 -","2","0.5","AB0384","Lyxell,D-G.; Bostrom,D.; Hashimoto,M.; Pettersson,L.","Multicomponent Polyanions. 53. Structure of Tetrakis(trimethylammonium) Tetra-μ-oxo-bis(triaquahexadecaoxo(trioxophenylphosphato)hexamolybdate) Dihydrate, [NH(CH~3~)~3~]~4~[{(C~6~H~5~P)Mo~6~O~21~(H~2~O)~3~}~2~].2H~2~O","Acta Crystallographica Section B","1998","54","4","424","430","10.1107/S010876819701776X","","","0.71073","MoKα","","0.049","0.037","","0.07","0.059","","","","1.189","1.12","1.12","","","","","has coordinates","209447","2020-10-21","18:00:00",""
"2002891","6.1676","0.0001","6.1661","0.0001","20.8093","0.0003","90","","91","0.01","90","","791.26","0.02","295","","295","","","","","","","","","3","A 1 2/a 1","-A 2ya","15","","","","- Al4.5 Fe Si -","- Al5.5 Fe -","- Al44 Fe8 -","8","1","AB0388","Hansen, Vidar; Hauback, Bjørn; Sundberg, M.; Rømming, Chr.; Gjønnes, Jon","β-Al~4.5~FeSi: A Combined Synchrotron Powder Diffraction, Electron Diffraction, High-Resolution Electron Microscopy and Single-Crystal X-ray Diffraction Study of a Faulted Structure","Acta Crystallographica Section B","1998","54","4","351","357","10.1107/S0108768197017047","","","1.0983","synchrotronX-ray","","","","","","","","","","4.452","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002892","5.2997","0.0006","5.2997","0.0006","7.0758","0.0009","90","","90","","90","","198.74","0.04","293","","293","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- Al1.95 Na1.95 O4 Si0.05 -","- Al1.95 Na1.95 O4 Si0.05 -","- Al3.9 Na3.9 O8 Si0.1 -","2","0.25","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002893","10.416","0.003","14.25","0.003","5.2038","0.0009","90","","90","","90","","772.4","0.3","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Al1.75 Na1.75 O4 Si0.25 -","- Al0.07 Na0.372 O0.184 Si0.07 -","- Al0.56 Na2.976 O1.472 Si0.56 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002894","10.3872","0.0007","10.3872","0.0007","7.1589","0.0008","90","","90","","90","","772.4","0.11","293","","293","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- Al1.65 Na1.65 O4 Si0.35 -","- Al1.65 Na1.616 O4 Si0.35 -","- Al13.2 Na12.928 O32 Si2.8 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","192015","2020-10-21","18:00:00",""
"2002895","10.385","0.001","14.198","0.003","5.1925","0.0006","90","","90","","90","","765.6","0.2","293","","293","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Al1.55 Na1.55 O4 Si0.45 -","- Al0.116 Na0.456 O0.26 Si0.116 -","- Al0.928 Na3.648 O2.08 Si0.928 -","8","1","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002896","10.214","0.002","14.226","0.007","10.308","0.001","90","","90","","90","","1497.8","0.8","293","","293","","","","","","","","","4","P b 21 a","P -2a -2ab","29","","","","- Al1.15 Na1.15 O4 Si0.85 -","- Al0.066 Na0.154 O0.112 Si0.066 -","- Al1.056 Na2.464 O1.792 Si1.056 -","16","4","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002897","14.553","0.001","14.553","0.001","14.553","0.001","90","","90","","90","","3082","0.6","293","","293","","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- Al1.45 Na1.45 O4 Si0.55 -","- Al1.45 Na1.45025 O4 Si0.55 -","- Al46.4 Na46.408 O128 Si17.6 -","32","2.66667","","Withers, Ray L.; Thompson, John G.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-related phases in the NaAlO2-NaAlSiO4 system II. A commensurately modulated cubic structure","Acta Crystallographica, Section B","1998","54","","547","557","","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002899","7.392","0.004","8.895","0.004","15.115","0.008","89.12","0.02","87.46","0.02","84.54","0.02","988.3","0.9","295","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H6 N4 Na2 Ni O3 -","- C4 H6 N4 Na2 Ni O3 -","- C16 H24 N16 Na8 Ni4 O12 -","4","2","AB0396","Ptasiewicz-Bąk, H.; Olovsson, I.; McIntyre, G.J.","Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K","Acta Crystallographica Section B","1998","54","5","600","612","10.1107/S0108768198002286","","","0.71069","MoKα","","","0.0201","","","0.03","","","","","1.283","1.283","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002900","7.32","0.002","8.902","0.002","15.204","0.004","89.333","0.006","87.336","0.007","83.621","0.006","983.5","0.4","30","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H6 N4 Na2 Ni O3 -","- C4 H6 N4 Na2 Ni O3 -","- C16 H24 N16 Na8 Ni4 O12 -","4","2","AB0396","Ptasiewicz-Bąk, H.; Olovsson, I.; McIntyre, G.J.","Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K","Acta Crystallographica Section B","1998","54","5","600","612","10.1107/S0108768198002286","","neutron","0.8417","neutron","","","0.0493","","","0.0685","","","","","2.191","2.191","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002907","13.2691","0.0006","6.6848","0.0004","10.7629","0.0006","90","","90","","90","","954.68","0.09","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.05)Rb(0.95)TiOAsO4","","- As2 Cs0.14 O10 Rb1.86 Ti2 -","- As2 Cs0.136 O10 Rb1.864 Ti2 -","- As8 Cs0.544 O40 Rb7.456 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0206","","","0.0213","","","","","1.0901","1.0901","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002908","13.33","0.002","6.7181","0.0009","10.762","0.001","90","","90","","90","","963.8","0.2","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.31)Rb(0.69)TiOAsO4","","- As2 Cs0.62 O10 Rb1.38 Ti2 -","- As2 Cs0.62 O10 Rb1.38 Ti2 -","- As8 Cs2.48 O40 Rb5.52 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0375","","","0.0425","","","","","1.0882","1.0882","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002909","13.392","0.004","6.769","0.002","10.7524","0.0008","90","","90","","90","","974.7","0.4","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.58)Rb(0.42)TiOAsO4","","- As2 Cs1.15 O10 Rb0.85 Ti2 -","- As2 Cs1.145 O10 Rb0.855 Ti2 -","- As8 Cs4.58 O40 Rb3.42 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0224","","","0.0231","","","","","1.118","1.118","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002910","13.426","0.001","6.8054","0.0006","10.7205","0.0009","90","","90","","90","","979.52","0.14","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.71)Rb(0.29)TiOAsO4","","- As2 Cs1.43 O10 Rb0.57 Ti2 -","- As2 Cs1.429 O10 Rb0.571 Ti2 -","- As8 Cs5.716 O40 Rb2.284 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0287","","","0.0349","","","","","1.873","1.873","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002911","13.467","0.004","6.836","0.001","10.704","0.002","90","","90","","90","","985.4","0.4","293","","293","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.86)Rb(0.14)TiOAsO4","","- As2 Cs1.73 O10 Rb0.27 Ti2 -","- As2 Cs1.732 O10 Rb0.268 Ti2 -","- As8 Cs6.928 O40 Rb1.072 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0279","","","0.0323","","","","","1.4451","1.4451","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002912","13.43","0.001","6.8","0.001","10.762","0.002","90","","90","","90","","982.8","0.2","153","","153","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.71)Rb(0.29)TiOAsO4","","- As2 Cs1.4 O10 Rb0.6 Ti2 -","- As2 Cs1.396 O10 Rb0.604 Ti2 -","- As8 Cs5.584 O40 Rb2.416 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0231","","","0.0321","","","","","1.7816","1.7816","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002913","13.442","0.005","6.816","0.002","10.735","0.002","90","","90","","90","","983.5","0.5","120","","120","","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.86)Rb(0.14)TiOAsO4","","- As2 Cs1.72 O10 Rb0.28 Ti2 -","- As2 Cs1.719 O10 Rb0.281 Ti2 -","- As8 Cs6.876 O40 Rb1.124 Ti8 -","4","1","AN0545","Womersley, M. N.; Thomas, P. A.; Corker, D. L.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry","Acta Crystallographica Section B","1998","54","5","635","644","10.1107/S0108768198002985","","","0.71073","MoKα","","","0.0197","","","0.0303","","","","","1.7631","1.7631","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002914","13.466","0.003","6.837","0.0008","10.704","0.002","90","","90","","90","","985.5","0.3","293","2","293","2","","","","","","","","5","P n a 21","P 2c -2n","33","","Cs(0.9)Rb(0.1)TiOAsO4","","- As2 Cs1.8 O10 Rb0.16 Ti2 -","- As2 Cs1.8025 O10 Rb0.15 Ti2 -","- As8 Cs7.21 O40 Rb0.6 Ti8 -","4","1","AN0546","Thomas, P. A.; Womersley, M. N.","Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. II. The Problems of Interpretation of Residual Electron Densities in a Polar Space Group","Acta Crystallographica Section B","1998","54","5","645","651","10.1107/S0108768198002997","","","0.71073","MoKα","","0.0306","0.0279","","0.0591","0.0579","","","","1.123","1.128","1.128","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002919","18.281","0.0018","5.379","0.0005","8.155","0.0008","90","","91.25","0.009","90","","801.72","0.13","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2 phenol","(1,4-diaminobenzene).2(hydroxybenzene)","","- C18 H20 N2 O2 -","- C18 H20 N2 O2 -","- C36 H40 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.132","0.04","","0.138","0.091","","","","1.059","1.118","1.118","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002920","26.629","0.005","5.426","0.001","8.095","0.002","90","","95.15","0.02","90","","1164.9","0.4","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2 p-phenylphenol","1,4-diaminobenzene.2 4-phenylphenol","","- C30 H28 N2 O2 -","- C30 H28 N2 O2 -","- C60 H56 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0758","0.0477","","0.1382","0.1197","","","","1.03","1.102","1.102","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002921","14.94","0.002","5.4816","0.0005","8.372","0.001","90","","90.25","0.01","90","","685.62","0.14","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-phenylenediamine.2,6-dihydroxynaphthalene","(1,4-diaminobenzene).(2,6-dihydroxynaphthalene)","","- C16 H16 N2 O2 -","- C16 H16 N2 O2 -","- C32 H32 N4 O4 -","2","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0997","0.0495","","0.1125","0.0922","","","","1.05","1.129","1.129","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002922","31.2595","0.0011","5.1534","0.0002","8.2639","0.0005","90","","104.189","0.004","90","","1290.64","0.11","295","","295","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","p-phenylenediamine.1,6-hexanediol","(1,4-diaminobenzene).(1,6-dihydroxyhexane)","","- C12 H22 N2 O2 -","- C12 H22 N2 O2 -","- C48 H88 N8 O8 -","4","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.06","0.041","","0.089","0.072","","","","0.845","0.778","0.778","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002923","4.4878","0.0007","8.785","0.002","11.987","0.001","70","0.01","86.67","0.01","82.18","0.01","439.93","0.13","295","2","295","2","","","","","","","","5","P -1","-P 1","2","1,4-phenylenediamine.2p-chlorophenol","(1,4-diaminobenzene).2(4-chloro,1-hydroxybenzene)","","- C18 H18 Cl2 N2 O2 -","- C18 H18 Cl2 N2 O2 -","- C18 H18 Cl2 N2 O2 -","1","0.5","BK0047","Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.","Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns","Acta Crystallographica Section B","1998","54","5","695","704","10.1107/S0108768198003231","","","0.71073","MoKα","","0.0624","0.0401","","0.1082","0.0952","","","","1.04","1.09","1.09","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002924","13.585","0.002","5.806","0.003","5.603","0.002","90","","90","","90","","441.9","0.3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","","","","","- C5 H5 N O -","- C20 H20 N4 O4 -","- C20 H20 N4 O4 -","1","0.25","BK0048","Yang, H.W.; Craven, B.M.","Charge Density Study of 2-Pyridone","Acta Crystallographica Section B","1998","54","6","912","920","10.1107/S0108768198006545","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002931","17.674","0.003","17.674","0.003","12.516","0.003","90","","90","","120","","3385.8","1.1","","","","","","","","","","","","3","P 63/m","-P 6c","","","","","- Al177 Cr49 Ni -","- Al182 Cr52 Ni4 -","- Al182 Cr52 Ni4 -","1","0.0833333","BK0060","Marsh, R. E.","Concerning the κ Phase of Al‒Cr‒Ni","Acta Crystallographica Section B","1998","54","6","925","926","10.1107/S0108768198007393","","","0.71073","MoKα","","","0.041","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002950","32.456","0.005","5.674","0.002","3.995","0.002","90","","90","","90","","735.7","0.5","295","2","295","2","","","","","","","","3","P n n m","-P 2 2n","58","","strontium niobium oxide","","- Nb5 O17 Sr5 -","- Nb5 O17 Sr5 -","- Nb10 O34 Sr10 -","2","0.25","","Abrahams, Sidney C.; Schmalle, Helmut W.; Williams, Tim; Reller, Armin; Lichtenberg, Frank; Widmer, Daniel; Bednorz, J. Georg; Spreiter, Rolf; Bosshard, Christian; Günter, Peter","Centrosymmetric or Noncentrosymmetric? Case Study and Structural Redetermination of Sr~5~Nb~5~O~17~","Acta Crystallographica, Section B","1998","54","","399","416","","","","0.71073","MoKα","","0.0987","0.0221","","0.0779","0.0551","","","","0.716","0.809","0.809","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2002951","32.456","0.005","5.674","0.002","3.995","0.002","90","","90","","90","","735.7","0.5","295","2","295","2","","","","","","","","3","P n n m","-P 2 2n","58","","strontium niobium oxide","","- Nb5 O17 Sr5 -","- Nb5 O17 Sr5 -","- Nb10 O34 Sr10 -","2","0.25","","Abrahams, Sidney C.; Schmalle, Helmut W.; Williams, Tim; Reller, Armin; Lichtenberg, Frank; Widmer, Daniel; Bednorz, J. Georg; Spreiter, Rolf; Bosshard, Christian; Günter, Peter","Centrosymmetric or Noncentrosymmetric? Case Study and Structural Redetermination of Sr~5~Nb~5~O~17~","Acta Crystallographica, Section B","1998","54","","399","416","","","","0.71073","MoKα","","0.0611","0.0221","","0.0655","0.0575","","","","0.764","0.925","0.925","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2002952","12.377","0.0007","9.7522","0.0006","13.8543","0.0011","90","","97.326","0.006","90","","1658.6","0.19","295","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Aminoguanidinium hexafluorozirconate hydrate","","","- C H10 F6 N4 O Zr -","- C H8 F6 N4 O Zr -","- C8 H64 F48 N32 O8 Zr8 -","8","2","BR0070","Ross II, C. R.; Paulsen, B. L.; Nielson, R. M.; Abrahams, S. C.","Aminoguanidinium(2+) Hexafluorozirconate Monohydrate: A Co-Product of Preparing the Ferroelectric Anhydrous Salt","Acta Crystallographica Section B","1998","54","4","417","423","10.1107/S0108768197020090","","","0.71073","MoKα","","0.0337","0.0299","","0.087","0.0842","","","","1.119","1.143","1.143","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002983","26.296","","26.296","","26.296","","90","","90","","90","","18183.1","","298","","","","","","","","","","","3","P a -3","-P 2ac 2ab 3","","","","","- O7 V2 Zr -","- O7 V2 Zr -","- O756 V216 Zr108 -","108","4.5","CR0528","Evans, J.S.O.; Hanson, J.C.; Sleight, A.W.","Room-Temperature Superstructure of ZrV~2~O~7~","Acta Crystallographica Section B","1998","54","6","705","713","10.1107/S0108768198000962","","","1.088","synchrotron","","","0.0366","","","0.0414","","","","","0.905","0.905","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002985","10.5","0.004","11.617","0.003","28.622","0.003","83.15","0.02","83.41","0.02","68.48","0.02","3215.2","1.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C17 H22 N2 O3 -","- C17 H22 N2 O3 -","- C136 H176 N16 O24 -","8","4","DE0004","Kálmán, A.; Argay, Gy.","Topological Description of Pseudosymmetries in <i>trans</i>-2,3,4,5,5a,6,7,8,9,9a-Decahydro-2-methyl-4-phenylaminocarbonylbenzo[<i>f</i>][1,4]oxazepin-3-one and Other Structures which Crystallize in Space Group <i>P</i>-1 with <i>Z</i> = 8","Acta Crystallographica Section B","1998","54","6","877","888","10.1107/S0108768198005114","","","1.5418","CuKα","","0.111","0.0457","","0.1631","0.1137","","","","1.038","0.978","0.978","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002987","8.054","0.001","8.054","0.001","6.805","0.003","90","","90","","90","","441.4","0.2","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In1.4 Se2 Tl0.6 -","- In1.4 Se2 Tl0.6 -","- In5.6 Se8 Tl2.4 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0798","0.0619","","","0.1242","0.1298","","","","","","1.221","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002988","8.056","0.001","8.056","0.001","6.826","0.002","90","","90","","90","","443","0.15","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In1.2 Se2 Tl0.8 -","- In1.2 Se2 Tl0.8 -","- In4.8 Se8 Tl3.2 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0495","0.0426","","","0.0942","0.0969","","","","","","1.172","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002989","8.057","0.001","8.057","0.001","6.83","0.001","90","","90","","90","","443.37","0.1","293","2","293","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- In0.8 Se2 Tl1.2 -","- In0.8 Se2 Tl1.2 -","- In3.2 Se8 Tl4.8 -","4","0.125","HA0154","Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.","X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9","Acta Crystallographica Section B","1998","54","4","358","364","10.1107/S0108768197017886","","","0.7107","MoKa","","0.0998","0.087","","","0.2233","0.2332","","","","","","1.105","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002995","7.304","0.003","9.981","0.003","19.956","0.006","90","","90","","90","","1454.8","0.9","298","","298","2","","","","","","","","4","P c c a","-P 2a 2ac","54","","","","- C8 H18 Cd O11 -","- C8 H14 Cd O11 -","- C32 H56 Cd4 O44 -","4","0.5","HR0036","Michaelides, O. A.; Tsaousis, D.; Skoulika, S.; Raptopoulou, C. P.; Terzis, A.","An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H~2~O)~3~].4H~2~O","Acta Crystallographica Section B","1998","54","5","657","662","10.1107/S0108768197020107","","","0.71073","MoKα","","0.0303","0.0277","","0.0743","0.0716","","","","1.119","1.143","1.143","","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2002996","7.5355","0.0009","7.5355","0.0009","10.991","0.0014","90","","90","","90","","624.11","0.14","223","2","223","2","","","","","","","","5","P 42/n m c :1","P 4n 2n -1n","137","","Tetramethylammonium Sulfate","","- C8 H24 N2 O4 S -","- C8 H24 N2 O4 S -","- C16 H48 N4 O8 S2 -","2","0.125","JZ2003","Malchus, Michael; Jansen, Martin","Structural Investigations of the Phase Transitions of Tetramethylammonium Sulfate","Acta Crystallographica, Section B","1998","54","4","494","502","10.1107/S0108768197018351","","","0.7107","MoKα","","0.0407","0.0364","","0.0921","0.0888","","","","1.174","1.194","1.194","","","","","has coordinates","188597","2020-10-21","18:00:00",""
"2002997","10.8948","0.0009","10.8948","0.0009","10.789","0.002","90","","90","","90","","1280.6","0.3","293","2","293","2","","","","","","","","5","P 4/n b m :1","P 4 2 -1ab","125","","Tetramethylammonium Sulfate","","- C8 H24 N2 O4 S -","- C8 H24 N2 O4 S -","- C32 H96 N8 O16 S4 -","4","0.25","JZ2003","Malchus, Michael; Jansen, Martin","Structural Investigations of the Phase Transitions of Tetramethylammonium Sulfate","Acta Crystallographica Section B","1998","54","4","494","502","10.1107/S0108768197018351","","","0.7107","MoKα","","0.0786","0.0667","","0.1233","0.1181","","","","1.312","1.344","1.344","","","","","has coordinates","188597","2020-10-21","18:00:00",""
"2002998","12.623","0.002","12.623","0.002","26.325","0.005","90","","90","","120","","3632.7","1.1","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C57 H52 Cl O2 Os P3 -","- C57 H51 Cl O2 Os P3 -","- C171 H153 Cl3 O6 Os3 P9 -","3","1","JZ0004","Herbst-Irmer, Regine; Sheldrick, George M.","Refinement of Twinned Structures with <i>SHELXL</i>97","Acta Crystallographica Section B","1998","54","4","443","449","10.1107/S0108768197018454","","","0.71073","MoKα","","0.0589","0.0462","","","","0.1019","","","","","","1.067","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2002999","12.8417","0.0012","14.4195","0.0013","7.4622","0.0009","90","","90","","90","","1381.8","0.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","titanium(IV) oxide phosphate","Pentatitanium(IV)-tetroxide-tetrakis(phosphate)","","- O20 P4 Ti5 -","- O20 P4 Ti4.999 -","- O80 P16 Ti19.996 -","4","1","JZ0005","Glaum, Robert; Reinauer, Felix","Ideal and Real Structure of Ti~5~O~4~(PO~4~)~4~: X-ray and HRTEM Investigations","Acta Crystallographica Section B","1998","54","6","722","731","10.1107/S0108768198003590","","","0.71069","MoKα","","0.0569","0.0418","","0.143","0.1364","","","","1.112","1.213","1.213","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003003","23.808","0.004","23.808","0.004","23.14","0.003","90","","90","","90","","13116","4","293","2","293","2","","","","","","","","3","P 4 21 2","P 4ab 2ab","90","gamma-Cyclodextrin methanol","","","?","- C48 H56 O53.28 -","- C288 H336 O319.68 -","6","0.75","KA0038","Steiner, T.; Saenger, W.","Channel-Type Crystal Packing in the Very Rare Space Group <i>P</i>42~1~2 with <i>Z</i>' = 3/4: Crystal Structure of the Complex γ-Cyclodextrin‒Methanol‒<i>n</i>-Hydrate","Acta Crystallographica Section B","1998","54","4","450","455","10.1107/S0108768197014547","","","1.54176","CuKα","","0.152","0.086","","0.2618","0.2201","","","","1.009","1.339","1.339","","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2003004","5.312","0.001","6.5557","0.0008","42.196","0.008","90","","90","","90","","1469.5","0.8","295","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","","","","","- O80 P4 W24 -","- O80 P4 W24 -","- O80 P4 W24 -","1","0.25","","Roussel, P.; Mather, G.; Domengès, B.; Groult, D.; Labbé, P.","Structural Investigation of P~4~W~24~O~80~: A New Monophosphate Tungsten Bronze","Acta Crystallographica, Section B: Structural Science","1998","54","4","365","375","10.1107/s0108768197013785","","","0.71073","MoKα","","","0.0284","","","0.0272","","","","","1.8","1.8","","","","","has coordinates","206175","2020-10-21","18:00:00",""
"2003005","10.772","0.002","10.772","0.002","10.772","0.002","90","","90","","90","","1249.9","0.4","293","","293","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Ag7 P Se6 -","- Ag7 P Se6 -","- Ag28 P4 Se24 -","4","0.333333","LC0002","Evain, M.; Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.","Structures and Phase Transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) Argyrodite-Type Ionic Conductors. I. Ag~7~PSe~6~","Acta Crystallographica Section B","1998","54","4","376","383","10.1107/S0108768197019654","","","0.5609","AgK-L~2,3~","","","0.0267","","","0.0266","","","","","0.76","0.76","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003006","10.838","0.003","10.838","0.003","10.838","0.003","90","","90","","90","","1273.1","0.6","473","","473","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Ag7 P Se6 -","- Ag7.012 P Se6 -","- Ag28.048 P4 Se24 -","4","0.0416667","LC0002","Evain, M.; Gaudin, E.; Boucher, F.; Petricek, V.; Taulelle, F.","Structures and Phase Transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) Argyrodite-Type Ionic Conductors. I. Ag~7~PSe~6~","Acta Crystallographica Section B","1998","54","4","376","383","10.1107/S0108768197019654","","","0.5609","AgK-L~2,3~","","","0.0326","","","0.0372","","","","","1.4","1.4","","","","","has coordinates","198389","2020-10-21","18:00:00",""
"2003007","9.07","0.006","15","0.01","6.575","0.005","90","","90","","106.92","0.05","855.8","1.1","300","","","","","","","","","","","4","P 1 1 21/b","-P 2bc","14","","thallium dideuterium phosphate","","- D2 O4 P Tl -","- D2 O4 P Tl -","- D16 O32 P8 Tl8 -","8","2","LC0004","Ríos, Susana; Paulus, Werner; Cousson, Alain; Quilichini, Marguerite; Heger, Gernot","Isotope Effect in TlH~2~PO~4~ and TlD~2~PO~4~","Acta Crystallographica Section B","1998","54","6","790","797","10.1107/S0108768198005254","","neutron","0.8308","neutron","","","0.04","","","0.038","","","","","1.2","1.2","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003016","14.005","0.008","13.697","0.006","15.755","0.008","90","","110.88","0.03","90","","2824","3","233","2","233","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C6 H14 I2 N2 O2 Zn -","- C5.81 H13.43 I2 N2 O2 Zn -","- C46.48 H107.44 I16 N16 O16 Zn8 -","8","1","MU0321","Edwards, R. A.; Easteal, A. J.; Gladkikh, O. P.; Robinson, W. T.; Turnbull, M. M.; Wilkins, C. J.","A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide Dimethylformamide Complex ZnI~2~(dmf)~2~","Acta Crystallographica Section B","1998","54","5","663","670","10.1107/S0108768198000536","","","0.71073","MoKα","","0.0766","0.049","","0.1183","0.1059","","","","1.081","1.153","1.153","","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2003017","13.819","0.003","13.543","0.003","15.559","0.005","90","","110.29","0.02","90","","2731.2","1.3","131","2","131","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H14 I2 N2 O2 Zn -","- C6 H14 I2 N2 O2 Zn -","- C48 H112 I16 N16 O16 Zn8 -","8","2","MU0321","Edwards, R. A.; Easteal, A. J.; Gladkikh, O. P.; Robinson, W. T.; Turnbull, M. M.; Wilkins, C. J.","A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide Dimethylformamide Complex ZnI~2~(dmf)~2~","Acta Crystallographica Section B","1998","54","5","663","670","10.1107/S0108768198000536","","","0.71073","MoKα","","0.0583","0.0389","","0.2139","0.1263","","","","1.122","1.118","1.118","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003018","5.941","0.003","10.08","0.003","8.282","0.002","90","","95.87","0.03","90","","493.4","0.3","293","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H6 N2 O2 -","- C4 H6 N2 O2 -","- C16 H24 N8 O8 -","4","1","MU0323","Lenstra; Bracke; Van Dijk; Maes; Vanhulle; Desseyn","Net Intensities: Accuracy Improvement Through a Bayesian Perspective on the Measuring Strategy and Their Persistent Lack of Precision. An Illustration","Acta Crystallographica Section B","1998","54","6","851","858","10.1107/S0108768198004637","","","0.71073","MoKα","","","0.034","","","0.037","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003019","7.858","0.003","14.442","0.002","16.807","0.003","90","","92.26","0.02","90","","1905.9","0.8","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C21 H15 Bi O6 -","- C42 H30 Bi2 O12 -","- C168 H120 Bi8 O48 -","4","1","MU0326","Rae, A. D.; Gainsford, G. J.; Kemmitt, T.","Disordered Structure of Polymeric Bismuth Tribenzoate, [Bi(C~6~H~5~COO)~3~]~<i>n~</i>","Acta Crystallographica Section B","1998","54","4","438","442","10.1107/S0108768197017862","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003020","12.532","","12.532","","12.717","","90","","90","","120","","1729.64","","","","","","","","","","","","","3","R 3","R 3","","","","","- B2 Ba O2 -","- B6 Ba3 O12 -","- B36 Ba18 O72 -","6","","MU0327","Xue, D. F.; Zhang, S. Y.","Structure and Non-linear Optical Properties of β -Barium Borate","Acta Crystallographica Section B","1998","54","5","652","656","10.1107/S0108768198004649","","","0.71","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003021","8.9346","0.0001","8.9346","0.0001","8.9346","0.0001","90","","90","","90","","713.22","","","","","","","","","","","","","5","I -4 3 m","I -4 2 3","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8.04 H7.92 O32 Si3.96 -","- Ca8 Ga8.04 H7.92 O32 Si3.96 -","1","0.0208333","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003022","8.9346","0.0002","8.9346","0.0002","8.9346","0.0002","90","","90","","90","","713.22","","","","","","","","","","","","","5","I -4","I -4","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","1","0.125","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003023","8.9345","0.0001","8.9345","0.0001","8.9345","0.0001","90","","90","","90","","713.2","","","","","","","","","","","","","5","I -4","I -4","","","","","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","- Ca8 Ga8 H8 O32 Si4 -","1","0.125","","Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.","","Acta Crystallographica, Section B","1998","54","","558","563","","","neutron","1.594","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003024","12.083","0.004","18.854","0.006","10.76","0.003","90","","107.29","0.03","90","","2340.5","1.3","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","2-phenyl-4-hydroxyphthalazin-1-one","2,3-dihydro-2-phenyl-1,4-phthalazinedione","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C112 H80 N16 O16 -","8","2","MU1320","Becker, Dan; Botoshansky, Mark; Gasper, Noga; Herbstein, Frank H.; Karni, Miriam","2-Phenyl-4-hydroxyphthalazin-1-one: A Benzoannelated Derivative of Maleic Hydrazide","Acta Crystallographica Section B","1998","54","5","671","676","10.1107/S0108768197015760","","","0.71069","MoKα","","0.0802","0.05","","0.1324","0.1131","","","","1.009","1.072","1.072","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003025","7.14","0.03","8.05","0.04","7.84","0.04","90","","118.1","0.4","90","","398","4","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 Se -","- Fe O5 Se -","- Fe4 O20 Se4 -","4","0.5","NA0082","Aleksovska, S.; Petrusevski, V. M.; Soptrajanov, B.","Calculation of Structural Parameters in Isostructural Series: the Kieserite Group","Acta Crystallographica Section B","1998","54","5","564","567","10.1107/S0108768198000974","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003026","16.3224","0.0015","11.243","0.002","9.919","0.001","90","","115.972","0.011","90","","1636.4","0.4","150","","150","","","","","","","","","3","C 1 c 1","C -2yc","9","","Potassium disilicate","","- K2 O5 Si2 -","- K2 O5 Si2 -","- K24 O60 Si24 -","12","3","NA0083","de Jong, B. H. W. S.; Supèr, H. T. J.; Spek, A. L.; Veldman, N.; Nachtegaal, G.; Fischer, J. C.","Mixed Alkali Systems: Structure and ^29^Si MASNMR of Li~2~Si~2~O~5~ and K~2~Si~2~O~5~","Acta Crystallographica Section B","1998","54","5","568","577","10.1107/S0108768198001062","","","0.71073","MoKα","","0.038","0.038","","0.079","","0.079","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003027","5.807","0.002","14.582","0.007","4.773","0.003","90","","90","","90","","404.2","0.3","293","","293","","","","","","","","","3","C c c 2","C 2 -2c","37","","Lithium Disilicate","","- Li2 O5 Si2 -","- Li2 O5 Si2 -","- Li8 O20 Si8 -","4","0.5","NA0083","de Jong, B. H. W. S.; Supèr, H. T. J.; Spek, A. L.; Veldman, N.; Nachtegaal, G.; Fischer, J. C.","Mixed Alkali Systems: Structure and ^29^Si MASNMR of Li~2~Si~2~O~5~ and K~2~Si~2~O~5~","Acta Crystallographica Section B","1998","54","5","568","577","10.1107/S0108768198001062","","","0.71073","MoKα","","0.0464","0.045","","","","0.1138","","","","","","1.133","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003028","16.481","0.002","16.481","0.002","7.131","0.004","90","","90","","90","","1936.9","1.1","293","2","293","2","","","","","","","","3","I -4","I -4","82","","Tetrakis(p-ter-butylbenzyl)Zirconium","","- C44 H60 Zr -","- C44 H60 Zr -","- C88 H120 Zr2 -","2","0.25","NA0084","Tedesco, C.; Immirzi, A.; Proto, A.","Structures of Homoleptic Benzyl Derviatives of Zirconium","Acta Crystallographica Section B","1998","54","4","431","437","10.1107/S0108768197017771","","","0.71069","MoKα","","0.0561","0.033","","0.0919","0.0822","","","","1.017","1.053","1.053","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003029","16.387","0.001","20.022","0.001","13.758","0.006","90","","90","","90","","4514","2","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","Tetrakis(benzyl)Zirconium","","","- C28 H28 Zr -","- C28 H28 Zr -","- C224 H224 Zr8 -","8","1","NA0084","Tedesco, C.; Immirzi, A.; Proto, A.","Structures of Homoleptic Benzyl Derviatives of Zirconium","Acta Crystallographica Section B","1998","54","4","431","437","10.1107/S0108768197017771","","","0.71069","MoKα","","0.1634","0.0362","","0.2267","0.0969","","","","1.001","1.084","1.084","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003032","8.23","0.005","35.82","0.01","8.042","0.002","90","","103.11","0.03","90","","2309","1.7","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Z)-3-[3-(3,5-dichloro-2,4,6-trimethylphenyl)isoxazol-4-yl]but-2-enal (ethoxycarbonyl)hydrazone - ethyl acetate solvate","","- C20.36 H23.72 Cl2 N3 O3.68 -","- C20 H26 Cl2 N3 O3 -","- C80 H104 Cl8 N12 O12 -","4","1","NA0086","Pani, M.; Carnasciali, M. M.; Mugnoli, A.; Beltrame, P.; Cadoni, E.; Gelli, G.","Energetic Study of the Disordered Solvent in the Crystal Structure of an Isoxazole Derivative","Acta Crystallographica Section B","1998","54","6","872","876","10.1107/S0108768198003577","","","0.7107","MoKα","","","0.072","","","","0.228","","","","","","0.96","","","","has coordinates,has Fobs","176759","2020-10-21","18:00:00",""
"2003035","7.456","0.001","8.813","0.002","4.6806","0.0005","91.74","0.01","92.85","0.01","101.11","0.01","301.17","0.09","80","","","","","","","","","","","4","P -1","-P 1","2","","Ammonium Hydrogen Succinate","","- C4 H9 N O4 -","- C4 H9 N O4 -","- C8 H18 N2 O8 -","2","1","OA0011","Kashino, Setsuo; Taka, Jun-ichiro; Yoshida, Tadanori; Kubozono, Yoshihiro; Ishida, Hiroyuki; Maeda, Hironobu","Structure of Ammonium Hydrogen Succinate at 80 and 20 K","Acta Crystallographica Section B","1998","54","6","889","894","10.1107/S0108768198005448","","","0.71073","MoKα","","","0.035","","","","0.033","","","","","","1.77","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003036","7.46","0.001","8.805","0.002","4.6768","0.0005","91.84","0.01","92.73","0.01","101.2","0.01","300.74","0.09","20","","","","","","","","","","","4","P -1","-P 1","2","","Ammonium Hydrogen Succinate","","- C4 H9 N O4 -","- C4 H9 N O4 -","- C8 H18 N2 O8 -","2","1","OA0011","Kashino, Setsuo; Taka, Jun-ichiro; Yoshida, Tadanori; Kubozono, Yoshihiro; Ishida, Hiroyuki; Maeda, Hironobu","Structure of Ammonium Hydrogen Succinate at 80 and 20 K","Acta Crystallographica Section B","1998","54","6","889","894","10.1107/S0108768198005448","","","0.71073","MoKα","","","0.034","","","","0.034","","","","","","1.79","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003037","13.293","0.002","16.657","0.002","8.944","0.002","90","","93.09","0.01","90","","1977.5","0.6","297","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,4,6-triisopropylbenzophenone","","- C22 H28 O -","- C22 H28 O -","- C88 H112 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.072","","","0.069","","","","","1.21","1.21","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003038","10.765","0.003","17.292","0.004","11.228","0.004","90","","91.61","0.03","90","","2089.2","1.1","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3'-methoxy-2,4,6-triisopropylbenzophenone","","- C23 H30 O2 -","- C23 H30 O2 -","- C92 H120 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.066","","","0.063","","","","","1.18","1.18","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003039","10.915","0.002","17.606","0.002","11.629","0.001","90","","108.49","0.01","90","","2119.4","0.5","293","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3'-chloroformyl-2,4,6-triisopropylbenzophenone","","- C23 H27 Cl O2 -","- C23 H27 Cl O2 -","- C92 H108 Cl4 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.074","","","0.073","","","","","1.32","1.32","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003040","11.274","0.001","13.348","0.002","14.786","0.001","90","","95.67","0.01","90","","2214.2","0.4","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3'-methoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C24 H30 O3 -","- C24 H30 O3 -","- C96 H120 O12 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.077","","","0.071","","","","","1.27","1.27","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003041","10.789","0.002","14.804","0.002","13.528","0.002","90","","104.62","0.01","90","","2090.7","0.6","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4'-methyl-2,4,6-triisopropylbenzophenone","","- C23 H30 O -","- C23 H30 O -","- C92 H120 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.074","","","0.07","","","","","1.23","1.23","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003042","10.033","0.002","22.856","0.002","11.227","0.001","90","","113.73","0.01","90","","2356.8","0.6","293","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4'-tert-butyl-2,4,6-triisopropylbenzophenone","","- C26 H36 O -","- C26 H36 O -","- C104 H144 O4 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.081","","","0.075","","","","","1.33","1.33","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003043","9.312","0.002","12.005","0.002","18.804","0.002","90","","90","0.01","90","","2102.1","0.6","297","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","4'-methoxy-2,4,6-triisopropylbenzophenone","","- C23 H30 O2 -","- C23 H30 O2 -","- C92 H120 O8 -","4","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.072","","","0.066","","","","","1.21","1.21","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003044","11.71","0.001","15.01","0.002","6.224","0.001","95.55","0.01","97.05","0.01","77.79","0.01","1058.3","0.2","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-carboxyl-2,4,6-triisopropylbenzophenone","","- C23 H28 O3 -","- C23 H28 O3 -","- C46 H56 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.068","","","0.064","","","","","1.08","1.08","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003045","17.466","0.002","20.537","0.002","11.749","0.002","90","","90","","90","","4214.4","1","293","","","","","","","","","","","4","P c a b","-P 2bc 2ac","61","","4'-chloroformyl-2,4,6-triisopropylbenzophenone","","- C23 H27 Cl O2 -","- C23 H27 Cl0.735 O2.562 -","- C184 H216 Cl5.88 O20.496 -","8","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.076","","","0.069","","","","","1.4","1.4","","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2003046","8.679","0.001","20.893","0.003","6.16","0.001","93.96","0.02","103.14","0.02","78.22","0.01","1064.5","0.3","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-methoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C24 H30 O3 -","- C24 H30 O3 -","- C48 H60 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.052","","","0.056","","","","","1.05","1.05","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003047","10.83","0.002","12.717","0.002","9.379","0.001","104.53","0.01","99.15","0.01","105.14","0.01","1171.6","0.3","293","","","","","","","","","","","3","P -1","-P 1","2","","4'-ethoxycarbonyl-2,4,6-triisopropylbenzophenone","","- C25 H32 O3 -","- C25 H32 O3 -","- C50 H64 O6 -","2","1","OA0012","Fukushima, S.; Ito, Y.; Hosomi, H.; Ohba, S.","Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones","Acta Crystallographica Section B","1998","54","6","895","906","10.1107/S0108768198005515","","","0.71073","MoKα","","","0.068","","","0.072","","","","","1.16","1.16","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2003048","10.798","0.003","30.042","0.003","9.407","0.003","90","","90","","90","","3051.6","1.3","293","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,4,6-Triisopropyl-4'-(S)-phenylalaninocarbonylbenzophenone Methyl Ester","","- C33 H39 N O4 -","- C33 H39 N O4 -","- C132 H156 N4 O16 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.08","","","0.07","","","","","1.34","1.34","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003049","11.525","0.009","28.238","0.011","9.317","0.008","90","","90","","90","","3032","4","298","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2,4-diisopropyl-1-{4'-(S)-phenylalaninocarbonylphenyl}-2,2-dimethyl- 1,2-dihydrobenzocyclobuten-1-ol Methyl Ester","","- C33 H39 N O4 -","- C33 H39 N O4 -","- C132 H156 N4 O16 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.077","","","0.066","","","","","1.31","1.31","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2003050","11.691","0.002","17.51","0.003","10.683","0.002","90","","90","","90","","2186.9","0.7","293","","","","","","","","","","","3","P 21 n b","P -2bc 2a","33","","2,4-diisopropyl-1-(3'-methoxycarbonylphenyl)-2,2-dimethyl- 1,2-dihydrobenzocyclobuten-1-ol","","- C24 H30 O3 -","- C24 H30 O3 -","- C96 H120 O12 -","4","1","OA0013","Hosomi, H.; Ito, Y.; Ohba, S.","Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(<i>S</i>)-phenylalaninocarbonylbenzophenone Methyl Ester","Acta Crystallographica Section B","1998","54","6","907","911","10.1107/S0108768198005503","","","0.71073","MoKα","","","0.049","","","0.047","","","","","1.16","1.16","","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2003071","5.8884","0.0019","11.771","0.004","8.226","0.003","90","","90","","90","","570.2","0.3","300","","","","","","","","","","","3","P b a m","-P 2 2ab","","","","","- O3 Pb Zr -","- O3 Pb Zr -","- O24 Pb8 Zr8 -","8","1","OH0059","Yamasaki, K.; Soejima, Y.","Superstructure Determination of PbZrO~3~","Acta Crystallographica Section B","1998","54","5","524","530","10.1107/S0108768197018466","","","0.35","synchrotron","","","0.047","","","0.045","","","","","0.06","0.06","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003072","13","0.004","29.1","0.004","11.6","0.004","90","","90","","90","","4388","2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","geraniin","","","- C41 H42 O34 -","- C41 H42 O34 -","- C164 H168 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","0.86","synchrotron","","0.0614","0.0557","","0.1599","0.1535","","","","1.046","1.074","1.074","","","","","has coordinates","288306","2023-12-14","12:32:33",""
"2003073","12.96","0.002","29.11","0.002","11.51","0.002","90","","90","","90","","4342.3","1.1","120","2","120","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","geraniin","","","- C41 H42 O34 -","- C41 H42 O34 -","- C164 H168 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","0.928","synchrotron","","0.0439","0.0379","","0.143","0.0978","","","","1.071","1.032","1.032","","","","","has coordinates","288306","2023-12-14","12:32:43",""
"2003074","13.055","0.002","29.139","0.004","11.576","0.001","90","","90","","90","","4403.6","1","295","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C41 H42 O34 -","- C41 H29 O34 -","- C164 H116 O136 -","4","1","OH0063","Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew","Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K","Acta Crystallographica Section B","1998","54","5","687","694","10.1107/S0108768198000081","","","1.5418","CuKα","","","0.046","","","0.064","","","","","1.25","1.25","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003108","9.8136","0.0009","7.6018","0.0006","13.4201","0.0009","90","","90","","90","","1001.15","0.14","295","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Cl4 Cs2 Hg -","- Cl4 Cs2 Hg -","- Cl16 Cs8 Hg4 -","4","0.5","SE0229","Bagautdinov, B.; Luedecke, J.; Schneider, M.; van Smaalen, S.","Disorder in the Crystal Structure of Cs~2~HgCl~4~ Studied by the Maximum Entropy Method","Acta Crystallographica Section B","1998","54","5","626","634","10.1107/S010876819800233X","","","0.71073","MoKα","","","0.032","","","0.031","","","","","1.93","1.93","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003111","4.6511","0.0008","8.802","0.001","8.402","0.001","90","","90","","90","","343.97","0.08","293","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","","","- Al2 F2 O4 Si -","- Al2 F2 O4 Si -","- Al8 F8 O16 Si4 -","4","0.5","SH0101","Ivanov, Yu.V.; Belokoneva, E.L.; Protas, J.; Hansen, N.K.; Tsirelson, V.G.","Multipole Analysis of the Electron Density in Topaz Using X-ray Diffraction Data","Acta Crystallographica Section B","1998","54","6","774","781","10.1107/S0108768198004108","","","0.71069","MoKα","","","0.0091","","","0.011","","","","","1.13","1.13","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003113","9.9645","0.0004","7.1801","0.0003","7.8897","0.0003","90","","96.243","0.003","90","","561.13","0.04","","","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C H8 N O4 P -","- C H8 N O4 P -","- C4 H32 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","187339","2020-10-21","18:00:00",""
"2003114","12.6453","0.0004","7.1502","0.0002","7.9738","0.0002","90","","108.875","0.002","90","","682.19","0.03","","","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2 H10 N O4 P -","- C2 H10 N O4 P -","- C8 H40 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","187339","2020-10-21","18:00:00",""
"2003115","6.2475","0.0002","29.3825","0.0006","4.6305","0.0001","90","","100.904","0.002","90","","834.66","0.04","","","293","2","","","","","","","","5","A 1 n 1","A -2yab","9","","","","- C3 H12 N O4 P -","- C3 H12 N O4 P -","- C12 H48 N4 O16 P4 -","4","1","SH0104","Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary","<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data","Acta Crystallographica Section B","1998","54","4","478","484","10.1107/S0108768197015589","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","198390","2020-10-21","18:00:00",""
"2003116","3.6097","0.0004","18.632","0.002","7.289","0.001","90","","90","","90","","490.23","0.1","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","1","0.125","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0652","0.0501","","0.133","0.0682","","","","3.614","3.746","3.746","","","","","has coordinates","175462","2020-10-21","18:00:00",""
"2003117","3.6097","0.0004","18.632","0.002","7.289","0.001","90","","90","","90","","490.23","0.1","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","1","0.125","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0427","0.031","","0.0632","0.0606","","","","1.287","1.28","1.28","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003118","14.578","0.002","7.2194","0.0008","10.004","0.002","90","","111.36","0.05","90","","980.5","0.3","293","2","293","2","","","","","","","","3","C 1 m 1","C -2y","8","B-Er10Ru10C19","","","- C19 Er10 Ru10 -","- C19 Er10 Ru10 -","- C38 Er20 Ru20 -","2","0.5","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.0844","0.0604","","0.162","0.144","","","","1.049","1.053","1.053","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2003119","37.264","0.004","7.219","0.002","14.578","0.002","90","","90","","90","","3921.6","1.3","293","2","293","2","","","","","","","","3","A m m 2","A 2 -2","38","","","","- C19 Er10 Ru10 -","- C19.5695 Er10.3 Ru10.206 -","- C156.556 Er82.4 Ru81.648 -","8","1","SH0107","Hoffmann, R.-D.; Jeitschko, W.","The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~","Acta Crystallographica Section B","1998","54","6","834","850","10.1107/S0108768198004984","","","0.71073","MoKα","","0.1218","0.0745","","0.0285","0.0271","","","","4.819","5.992","5.992","","","","","has coordinates,has disorder","277834","2022-09-14","16:39:43",""
"2003120","7.348","0.001","7.348","0.001","7.274","0.008","90","","90","","120","","340.1","0.4","291","","291","","","","","","","","","3","R -3 :H","-R 3","148","","potassium hexafluoroarsenate","","- As F6 K -","- As F6 K -","- As3 F18 K3 -","3","0.166667","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","0.024","0.024","","0.031","0.031","","","","","1.82","1.82","","","","","has coordinates","198391","2020-10-21","18:00:00",""
"2003121","9.391","0.002","11.336","0.003","28.173","0.008","90","","90","","90","","2999.2","1.3","291","","291","","","","","","","","","5","P n a b","-P 2bc 2n","60","","potassium hydroxopentafluoroarsenate","","- As F5 H K O -","- As F5 H K O -","- As24 F120 H24 K24 O24 -","24","3","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","0.08","0.047","","0.085","0.077","","","","","1.55","1.55","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003122","4.818","0.001","16.001","0.004","6.374","0.002","90","","99.36","0.02","90","","484.8","0.2","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","","","","","- As F4 H2 K O2 -","- As F4 H2 K O2 -","- As4 F16 H8 K4 O8 -","4","0.5","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","","","","","","","","","","","","","","","","has coordinates","189208","2020-10-21","18:00:00",""
"2003123","18.489","0.002","18.959","0.002","6.519","0.001","90","","90.611","0.013","90","","2284.8","0.5","293","2","","","","","","","","","","5","F 1 d 1","","","","","","- Al2 Ca H6 O13 Si3 -","- Al2 Ca H6 O13 Si3 -","- Al16 Ca8 H48 O104 Si24 -","8","","","Kuntzinger, Sandrine; Ghermani, Nour Eddine; Dusausoy, Yves; Lecomte, Claude","Distribution and Topology of the Electron Density in an Aluminosilicate Compound From High Resolution X-Ray Diffraction Data : The Case of Scolecite","Acta Crystallographica, Section B","1998","54","","819","833","","","","0.5609","AgKα","","","0.0265","","","","0.0237","","","","","","0.85","","","","has coordinates","277835","2022-09-14","16:54:50",""
"2003138","5.8779","0.0004","11.7846","0.0006","8.2042","0.0006","90","","90","","90","","568.27","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003139","5.8822","0.0004","11.7813","0.0006","8.2293","0.0004","90","","90","","90","","570.28","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003140","5.8779","0.0004","11.7846","0.0006","8.2042","0.0006","90","","90","","90","","568.27","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003141","5.8775","0.0003","11.7835","0.0004","8.2088","0.0004","90","","90","","90","","568.5","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003142","5.8797","0.0003","11.7827","0.0004","8.2162","0.0003","90","","90","","90","","569.17","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003143","5.8819","0.0004","11.782","0.0006","8.2294","0.0006","90","","90","","90","","570.3","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003144","5.8808","0.0005","11.7703","0.0006","8.2539","0.0005","90","","90","","90","","571.31","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003145","5.8822","0.0004","11.7813","0.0006","8.2293","0.0004","90","","90","","90","","570.28","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003146","5.8775","0.0003","11.7835","0.0004","8.2088","0.0004","90","","90","","90","","568.5","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb2 Zr4 -","- O40 Pb8 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003147","5.8797","0.0003","11.7827","0.0004","8.2162","0.0003","90","","90","","90","","569.17","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003148","5.8819","0.0004","11.782","0.0006","8.2294","0.0006","90","","90","","90","","570.3","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003149","5.8808","0.0005","11.7703","0.0006","8.2539","0.0005","90","","90","","90","","571.31","","","","","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- O3 Pb Zr -","- O10 Pb4 Zr4 -","- O40 Pb16 Zr16 -","4","0.5","","","","Acta Crystallographica, Section B","1998","54","","750","765","","","neutron","0.71073","neutron","","","","","","","","","","","","","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2003150","7.072","0.001","7.072","0.001","27.144","0.005","90","","90","","120","","1175.7","0.3","293","2","293","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- Cl4 Co H22 N7 O8 -","- Cl4 Co H22 N7 O8 -","- Cl12 Co3 H66 N21 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0264","0.0261","","","","0.0581","","","","","","1.131","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003151","7.025","0.001","7.025","0.001","26.988","0.012","90","","90","","120","","1153.4","0.6","92","2","92","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- Cl4 Co H22 N7 O8 -","- Cl4 Co H22 N7 O8 -","- Cl12 Co3 H66 N21 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0191","0.0187","","","","0.0533","","","","","","1.206","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2003152","7.239","0.001","7.239","0.001","27.119","0.006","90","","90","","120","","1230.7","0.4","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Co Cs H18 N6 O8 -","- Cl4 Co Cs H18 N6 O8 -","- Cl12 Co3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0159","0.0158","","","","0.0437","","","","","","1.187","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003153","7.129","0.001","7.129","0.001","27.56","0.004","90","","90","","120","","1213","0.3","293","2","293","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- Cl4 H22 N7 O8 Ru -","- Cl4 H22 N7 O8 Ru -","- Cl12 H66 N21 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0194","0.0187","","","","0.0457","","","","","","1.169","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003154","7.027","0.001","7.027","0.001","27.57","0.004","90","","90","","120","","1179","0.3","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 K N6 O8 Ru -","- Cl4 H18 K N6 O8 Ru -","- Cl12 H54 K3 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0166","0.0157","","","","0.0407","","","","","","1.241","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003155","6.965","0.002","6.965","0.002","27.333","0.009","90","","90","","120","","1148.3","0.6","92","2","92","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 K N6 O8 Ru -","- Cl4 H18 K N6 O8 Ru -","- Cl12 H54 K3 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.016","0.0149","","","","0.0425","","","","","","1.202","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003156","7.1392","0.0006","7.1392","0.0006","27.599","0.004","90","","90","","120","","1218.2","0.2","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0151","0.0148","","0.041","0.0408","","","","1.095","1.1","1.1","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003157","7.104","0.001","7.104","0.001","27.408","0.007","90","","90","","120","","1197.9","0.4","92","2","92","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0271","0.0245","","","","0.0592","","","","","","1.068","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003158","7.09","0.001","7.09","0.001","27.351","0.005","90","","90","","120","","1190.7","0.3","9.5","0.3","10","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 H18 N6 O8 Rb Ru -","- Cl4 H18 N6 O8 Rb Ru -","- Cl12 H54 N18 O24 Rb3 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0268","0.0198","","","","0.0511","","","","","","1.05","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003159","7.311","0.001","7.311","0.001","27.513","0.004","90","","90","","120","","1273.6","0.3","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Cs H18 N6 O8 Ru -","- Cl4 Cs H18 N6 O8 Ru -","- Cl12 Cs3 H54 N18 O24 Ru3 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0169","0.016","","","","0.0419","","","","","","1.148","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003160","7.29","0.001","7.29","0.001","27.282","0.006","90","","90","","120","","1255.6","0.4","92","2","92","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 Cs H18 N6 O8 Ru -","- Cl4 Cs H18 N6 O8 Ru -","- Cl12 Cs3 H54 N18 O24 Ru3 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0117","0.0114","","","","0.0299","","","","","","1.116","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003161","7.323","0.001","7.323","0.001","27.599","0.008","90","","90","","120","","1281.7","0.4","293","2","293","2","","","","","","","","6","R -3 m :H","-R 3 2""","166","","","","- Cl4 Cr Cs H18 N6 O8 -","- Cl4 Cr Cs H18 N6 O8 -","- Cl12 Cr3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0249","0.0236","","","","0.067","","","","","","1.177","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003162","7.294","0.001","7.294","0.001","27.311","0.006","90","","90","","120","","1258.3","0.4","10","2","10","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- Cl4 Cr Cs H18 N6 O8 -","- Cl4 Cr Cs H18 N6 O8 -","- Cl12 Cr3 Cs3 H54 N18 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.016","0.0146","","","","0.0436","","","","","","1.112","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003163","7.413","0.001","7.413","0.001","27.78","0.007","90","","90","","120","","1322.1","0.4","293","2","293","2","","","","","","","","7","R -3 m :H","-R 3 2""","166","","","","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br6 Cl6 Cr3 Cs3 H54 N18 O24 -","3","0.0833333","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0155","0.015","","","","0.0396","","","","","","1.13","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003164","7.369","0.001","7.369","0.001","27.578","0.005","90","","90","","120","","1296.9","0.3","10","2","10","2","","","","","","","","7","R -3 :H","-R 3","148","","","","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br2 Cl2 Cr Cs H18 N6 O8 -","- Br6 Cl6 Cr3 Cs3 H54 N18 O24 -","3","0.166667","TA0002","Figgis, B. N.; Sobolev, A. N.; Reynolds, P. A.","Phase Transitions and Structures at 10, 92 and 293 K in Eight Trigonal Double Salts <i>M</i>^I^[<i>M</i>^III^(NH~3~)~6~](ClO~4~)~2~<i>X</i>~2~","Acta Crystallographica Section B","1998","54","5","613","625","10.1107/S0108768198002328","","","0.71073","MoKα","","0.0098","0.0098","","","","0.024","","","","","","1.156","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105507","6.8093","0.0008","13.3936","0.001","7.2786","0.001","90","","92.827","0.011","90","","663.01","0.13","30","","30","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- H2 Na O4 P -","- H2 Na O4 P -","- H16 Na8 O32 P8 -","8","2","AB0376","Ichikawa, M.; Gustafsson, T.; Olovsson, I.","Experimental Electron Density Study of NaH~2~PO~4~ at 30 K","Acta Crystallographica Section B","1998","54","1","29","34","10.1107/S0108768197009622","","","0.71073","MoKα","","0.0207","0.0207","","0.0303","0.0303","","","","1.202","1.202","1.202","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105508","6.9026","0.0008","9.7086","0.0009","12.201","0.002","77.138","0.009","74.345","0.01","75.477","0.008","751.55","0.17","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","Phenylphosphonic acid‒4,4'-bipyridyl (1/1).","","- C16 H15 N2 O3 P -","- C16 H15 N2 O3 P -","- C32 H30 N4 O6 P2 -","2","1","AB0379","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Chain, Sheet and Framework Structures in the Adducts of Phenylphosphonic Acid with 4,4'-Bipyridyl (1/1), Piperazine (2/1) and 1,4-Diazabicyclo[2.2.2]octane (2/1)","Acta Crystallographica Section B","1998","54","2","129","138","10.1107/S0108768197010124","","","0.7107","MoKα","","0.0672","0.0465","","0.1328","","0.125","","","1.066","","","1.192","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105509","6.0042","0.0009","19.746","0.003","8.651","0.002","90","","105.63","0.02","90","","987.7","0.3","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Phenylphosphonic acid‒piperazine (2/1)","","- C16 H24 N2 O6 P2 -","- C16 H24 N2 O6 P2 -","- C32 H48 N4 O12 P4 -","2","0.5","AB0379","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Chain, Sheet and Framework Structures in the Adducts of Phenylphosphonic Acid with 4,4'-Bipyridyl (1/1), Piperazine (2/1) and 1,4-Diazabicyclo[2.2.2]octane (2/1)","Acta Crystallographica Section B","1998","54","2","129","138","10.1107/S0108768197010124","","","0.7107","MoKα","","0.1055","0.0565","","0.1516","","0.1339","","","0.969","","","1.121","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105510","6.3607","0.0003","21.83","0.0011","14.5965","0.0009","90","","92.558","0.006","90","","2024.76","0.19","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Phenylphosphonic acid‒1,4-diazabicyclo[2.2.2]octane (2/1)","","- C18 H26 N2 O6 P2 -","- C18 H26 N2 O6 P2 -","- C72 H104 N8 O24 P8 -","4","1","AB0379","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Chain, Sheet and Framework Structures in the Adducts of Phenylphosphonic Acid with 4,4'-Bipyridyl (1/1), Piperazine (2/1) and 1,4-Diazabicyclo[2.2.2]octane (2/1)","Acta Crystallographica Section B","1998","54","2","129","138","10.1107/S0108768197010124","","","0.7107","MoKα","","0.0563","0.0377","","0.1006","","0.0939","","","1.036","","","1.122","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105511","11.1602","0.0012","10.8084","0.0012","14.001","0.002","90","","103.127","0.01","90","","1644.7","0.4","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,4'-Thiodiphenol-1,4,8,11-tetraazacyclotetradecane (2/1)","","- C34 H44 N4 O4 S2 -","- C34 H44 N4 O4 S2 -","- C68 H88 N8 O8 S4 -","2","0.5","AB0380","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Crystal Engineering Using Bis- and Tris-phenols. Adducts with 1,4,8,11-Tetraazacyclotetradecane (Cyclam): Isolated Ladders in the Adduct with 4,4'-Thiodiphenol, Tethered Ladders in the Adduct with 4,4'-Sulfonyldiphenol and Two Interwoven Three-Dimensional Networks in the Adduct with 1,1,1-Tris(4-hydroxyphenyl)ethane","Acta Crystallographica Section B","1998","54","2","139","150","10.1107/S0108768197010136","","","0.7107","MoKα","","0.1067","0.0454","","0.116","","0.1029","","","0.964","","","1.192","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105512","10.9345","0.001","11.006","0.001","14.35","0.002","79.532","0.01","86.739","0.01","87.471","0.01","1694.5","0.3","294","1","294","1","","","","","","","","5","P -1","-P 1","2","","4,4'-Sulfonyldiphenol-1,4,8,11-tetraazacyclotetradecane (2/1)","","- C34 H44 N4 O8 S2 -","- C34 H44 N4 O8 S2 -","- C68 H88 N8 O16 S4 -","2","1","AB0380","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Crystal Engineering Using Bis- and Tris-phenols. Adducts with 1,4,8,11-Tetraazacyclotetradecane (Cyclam): Isolated Ladders in the Adduct with 4,4'-Thiodiphenol, Tethered Ladders in the Adduct with 4,4'-Sulfonyldiphenol and Two Interwoven Three-Dimensional Networks in the Adduct with 1,1,1-Tris(4-hydroxyphenyl)ethane","Acta Crystallographica Section B","1998","54","2","139","150","10.1107/S0108768197010136","","","0.7107","MoKα","","0.1116","0.0437","","","","0.1234","","","","","","0.972","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105513","8.2208","0.0011","16.245","0.002","17.337","0.002","81.694","0.013","89.656","0.014","86.468","0.012","2286.7","0.5","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","1,1,1-Tris(4-hydroxyphenyl)ethane-1,4,8,11-tetraazacyclotetradecane-methanol (2/1/1)","","- C51 H64 N4 O7 -","- C51 H64 N4 O7 -","- C102 H128 N8 O14 -","2","1","AB0380","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Crystal Engineering Using Bis- and Tris-phenols. Adducts with 1,4,8,11-Tetraazacyclotetradecane (Cyclam): Isolated Ladders in the Adduct with 4,4'-Thiodiphenol, Tethered Ladders in the Adduct with 4,4'-Sulfonyldiphenol and Two Interwoven Three-Dimensional Networks in the Adduct with 1,1,1-Tris(4-hydroxyphenyl)ethane","Acta Crystallographica Section B","1998","54","2","139","150","10.1107/S0108768197010136","","","0.7107","MoKα","","0.0942","0.0516","","","","0.1223","","","","","","1.001","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105514","12.151","0.0009","6.3202","0.0004","21.051","0.002","90","","98.875","0.01","90","","1597.3","0.2","294","1","294","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-Biphenol‒1,4-diazabicyclo[2.2.2]octane (1/1).","","- C18 H22 N2 O2 -","- C18 H22 N2 O2 -","- C72 H88 N8 O8 -","4","0.5","AB0381","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J.","Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane","Acta Crystallographica Section B","1998","54","2","151","161","10.1107/S0108768197010148","","","0.7107","MoKα","","0.0753","0.0433","","0.1081","","0.0976","","","1.022","","","1.2","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105515","9.4592","0.0007","10.6311","0.001","12.2085","0.0014","91.812","0.009","93.091","0.006","90.652","0.006","1225.2","0.2","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","4,4'-Biphenol‒1,2-diaminoethane‒methanol (2/1/1)","","- C27 H32 N2 O5 -","- C27 H32 N2 O5 -","- C54 H64 N4 O10 -","2","1","AB0381","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J.","Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane","Acta Crystallographica Section B","1998","54","2","151","161","10.1107/S0108768197010148","","","0.7107","MoKα","","0.0595","0.0427","","0.1266","","0.1189","","","1.07","","","1.168","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105516","8.2121","0.0005","5.3401","0.0003","14.6014","0.0009","90","","99.962","0.007","90","","630.67","0.07","294","1","294","1","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","4,4'-Biphenol‒1,2-diaminoethane (1/1)","","- C14 H18 N2 O2 -","- C14 H18 N2 O2 -","- C28 H36 N4 O4 -","2","0.5","AB0381","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J.","Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane","Acta Crystallographica Section B","1998","54","2","151","161","10.1107/S0108768197010148","","","0.7107","MoKα","","0.1035","0.0478","","0.1446","0.1297","","","","1.017","1.266","1.266","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105517","9.6781","0.0009","9.6781","0.0009","9.6781","0.0009","90","","90","","90","","906.51","0.15","98","","98","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","1.0462","neutron","","0.056","","","0.051","","","","","1.98","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105518","9.6555","0.0003","9.6555","0.0003","9.6555","0.0003","90","","90","","90","","900.17","0.05","20","","20","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","1.0462","neutron","","0.048","","","0.045","","","","","1.95","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105519","9.7525","0.0013","9.7525","0.0013","9.7525","0.0013","90","","90","","90","","927.6","0.2","295","","295","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","0.7023","neutron","","0.036","","","0.028","","","","","1.44","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105520","9.7799","0.001","9.7799","0.001","9.7799","0.001","90","","90","","90","","935.41","0.17","380","","380","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","0.7023","neutron","","0.032","","","0.03","","","","","1.58","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105521","9.6489","0.0009","9.6489","0.0009","9.6489","0.0009","90","","90","","90","","898.32","0.15","8","","8","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.5608","xray_tube","","0.016","","","0.02","","","","","1.782","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105522","9.6654","0.0003","9.6654","0.0003","9.6654","0.0003","90","","90","","90","","902.94","0.05","22","","22","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","1.0863","neutron","","","","","","","","","","1.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105523","9.7537","0.0005","9.7537","0.0005","9.7537","0.0005","90","","90","","90","","927.91","0.08","295","","295","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","neutron","1.0863","neutron","","","","","","","","","","1.42","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105524","9.743","0.003","9.743","0.003","9.743","0.003","90","","90","","90","","924.9","0.5","293","","293","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.56087","xray_tube","","0.012","0.012","","0.016","0.016","","","","2.08","2.08","2.08","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105525","9.673","0.002","9.673","0.002","9.673","0.002","90","","90","","90","","905.1","0.3","100","","100","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.56087","xray_tube","","0.016","0.016","","0.02","0.02","","","","1.828","1.828","1.828","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105526","9.6911","0.0007","9.6911","0.0007","9.6911","0.0007","90","","90","","90","","910.16","0.11","120","","120","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.56087","xray_tube","","0.016","0.016","","0.021","0.021","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105527","9.6862","0.0003","9.6862","0.0003","9.6862","0.0003","90","","90","","90","","908.78","0.05","120","","120","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Potassium hexachloroplatinate(IV)","","- Cl6 K2 Pt -","- Cl6 K2 Pt -","- Cl24 K8 Pt4 -","4","0.0208333","AB0382","Schefer, J.; Schwarzenbach, D.; Fischer, P.; Koetzle, Th.; Larsen, F. K.; Haussühl, S.; Rüdlinger, M.; McIntyre, G.; Birkedal, H.; Bürgi, H.-B.","Neutron and X-ray Diffraction Study of the Thermal Motion in K~2~PtCl~6~ as a Function of Temperature","Acta Crystallographica Section B","1998","54","2","121","128","10.1107/S0108768197011956","","","0.71073","xray_tube","","0.011","0.011","","0.015","0.015","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105528","14.564","0.003","14.564","0.003","20.282","0.005","90","","90","","120","","3725.7","1.4","198","2","198","2","","","","","","","","4","P 61","P 61","169","5-β-Cholanic acid -3-oxime","","","- C24 H39 N O3 -","- C24 H39 N O3 -","- C144 H234 N6 O18 -","6","1","AB0387","Maurin, J. K.","Oxime‒Carboxyl Hydrogen Bonds: the Preferred Interaction Determining Crystal Packing of `Carboxyoximes'","Acta Crystallographica Section B","1998","54","6","866","871","10.1107/S0108768198002171","","","0.71073","MoKα","","0.1253","0.0653","","0.2831","0.1489","","","","0.914","1.411","1.411","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105529","10.943","0.0012","11.1075","0.0012","15.249","0.002","98.672","0.015","96.312","0.01","98.377","0.013","1796.2","0.4","294","1","294","1","","","","","","","","4","P -1","-P 1","2","","1,1,1-Tris(4-hydroxyphenyl)ethane‒1,2-diaminoethane (2/1).","","- C42 H44 N2 O6 -","- C42 H44 N2 O6 -","- C84 H88 N4 O12 -","2","1","AB0389","Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.","Crystal Engineering Using Tris-phenols. Cross-Linked, Pairwise-Interwoven Two-Dimensional Nets in the 2:1 Adduct of 1,1,1-Tris(4-hydroxyphenyl)ethane with 1,2-Diaminoethane","Acta Crystallographica Section B","1998","54","3","330","338","10.1107/S010876819701495X","","","0.7107","MoKα","","0.1037","0.0517","","0.1338","","0.1203","","","1.025","","","1.252","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105535","8.489","0.001","13.433","0.002","15.802","0.001","90","","97.431","0.008","90","","1786.8","0.4","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4,8-dimethoxy-5-(tosyloxy)-1-naphthaldehyde","","- C20 H18 O6 S -","- C20 H18 O6 S -","- C80 H72 O24 S4 -","4","1","BK0045","Gallucci, J. C.; Hart, D. J.; Young, D. G. J.","Nucleophile‒Electrophile Interactions in 1,8-Disubstituted Naphthalenes: Structures of Three 1-Naphthaldehydes and a 1-Naphthyl Methyl Ketone","Acta Crystallographica Section B","1998","54","1","73","81","10.1107/S0108768197009440","","","0.71073","MoKα","","","0.0508","","","0.0516","","","","","1.536","1.536","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105536","7.922","0.001","14.664","0.002","14.473","0.002","90","","94.26","0.01","90","","1676.7","0.4","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","8-methoxy-5-(tosyloxy)-1-naphthaldehyde","","- C19 H16 O5 S -","- C19 H16 O5 S -","- C76 H64 O20 S4 -","4","1","BK0045","Gallucci, J. C.; Hart, D. J.; Young, D. G. J.","Nucleophile‒Electrophile Interactions in 1,8-Disubstituted Naphthalenes: Structures of Three 1-Naphthaldehydes and a 1-Naphthyl Methyl Ketone","Acta Crystallographica Section B","1998","54","1","73","81","10.1107/S0108768197009440","","","0.71073","MoKα","","","0.0477","","","0.0494","","","","","1.535","1.535","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105537","8.075","0.001","15.441","0.001","12.239","0.002","90","","102.43","0.01","90","","1490.3","0.3","296","","296","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","8-benzoyloxy-4-methoxy-1-naphthaldehyde","","- C19 H14 O4 -","- C19 H14 O4 -","- C76 H56 O16 -","4","1","BK0045","Gallucci, J. C.; Hart, D. J.; Young, D. G. J.","Nucleophile‒Electrophile Interactions in 1,8-Disubstituted Naphthalenes: Structures of Three 1-Naphthaldehydes and a 1-Naphthyl Methyl Ketone","Acta Crystallographica Section B","1998","54","1","73","81","10.1107/S0108768197009440","","","0.71073","MoKα","","","0.0553","","","0.0457","","","","","1.64","1.64","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105538","10.586","0.002","7.727","0.001","24.361","0.002","90","","99.29","0.01","90","","1966.5","0.5","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4,8-dimethoxy-5-(tosyloxy)-1-acetonaphthone","","- C21 H20 O6 S -","- C21 H20 O6 S -","- C84 H80 O24 S4 -","4","1","BK0045","Gallucci, J. C.; Hart, D. J.; Young, D. G. J.","Nucleophile‒Electrophile Interactions in 1,8-Disubstituted Naphthalenes: Structures of Three 1-Naphthaldehydes and a 1-Naphthyl Methyl Ketone","Acta Crystallographica Section B","1998","54","1","73","81","10.1107/S0108768197009440","","","0.71073","MoKα","","","0.048","","","0.0486","","","","","1.508","1.508","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105539","19.655","0.006","10.677","0.003","5.503","0.002","90","","90","","90","","1154.8","0.6","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-anilinophthalimide (orthorhombic)","1H-Isoindole-1,3-(2H)-dione, 2-aminophenyl (please check)","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C56 H40 N8 O8 -","4","1","BK0046","Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.","Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide","Acta Crystallographica Section B","1998","54","3","277","290","10.1107/S0108768197012135","","","0.7107","MoKα","","0.084","0.0555","","0.12","0.1051","","","","1.084","1.203","1.203","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105540","14.724","0.004","12.664","0.003","13.97","0.003","90","","115.38","0.03","90","","2353.5","1.1","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","N-anilinophthalimide (monoclinic)","1H-Isoindole-1,3-(2H)-dione, 2-aminophenyl (please check)","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C112 H80 N16 O16 -","8","2","BK0046","Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.","Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide","Acta Crystallographica Section B","1998","54","3","277","290","10.1107/S0108768197012135","","","0.7107","MoKα","","0.0906","0.064","","0.1968","0.1734","","","","1.068","1.159","1.159","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105541","7.752","0.003","14.567","0.004","11.118","0.003","90","","92.25","0.02","90","","1254.5","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","N-(N'-Methylanilino)-phthalimide, monoclinic","1H-Isoindole-1,3-(2H)-dione, 2-(N-methyl-N-phenyl)amino (please check)","","- C15 H12 N2 O2 -","- C15 H12 N2 O2 -","- C60 H48 N8 O8 -","4","1","BK0046","Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.","Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide","Acta Crystallographica Section B","1998","54","3","277","290","10.1107/S0108768197012135","","","0.71073","MoKα","","0.0734","0.045","","0.1495","0.1294","","","","1.066","1.216","1.216","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105542","5.745","0.002","8.347","0.003","14.213","0.004","74.45","","87.75","","75.39","","635.1","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","N-(N'-Methylanilino)-phthalimide, triclinic","1H-Isoindole-1,3-(2H)-dione, 2-(N-methyl-N-phenyl)amino (please check)","","- C15 H12 N2 O2 -","- C15 H12 N2 O2 -","- C30 H24 N4 O4 -","2","1","BK0046","Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.","Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide","Acta Crystallographica Section B","1998","54","3","277","290","10.1107/S0108768197012135","","","0.71073","MoKα","","0.0691","0.0403","","0.1175","0.1097","","","","1.056","1.248","1.248","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105543","7.237","0.003","6.363","0.004","17.449","0.011","90","","90.51","0.04","90","","803.5","0.8","120","1","120","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","uric acid dihydrate","","","- C5 H8 N4 O5 -","- C5 H8 N4 O5 -","- C20 H32 N16 O20 -","4","1","BK0050","Parkin, S.; Hope, H.","Uric Acid Dihydrate Revisited","Acta Crystallographica Section B","1998","54","3","339","344","10.1107/S0108768197015218","","","1.54178","CuKα","","0.0496","0.0406","","0.1094","0.103","","","","1.078","1.119","1.119","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105544","14.453","0.0014","6.054","0.0002","16.1117","0.0014","90","","105.332","0.007","90","","1359.58","0.19","170","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1,1-bis(4-tert-butylphenyl)-2-phenylethan-1,2-diol dimethylformamide 1:1 complex","","- C31 H41 N O3 -","- C50 H70 N O3 -","- C100 H140 N2 O6 -","2","1","BM0010","Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.","Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid","Acta Crystallographica Section B","1998","54","1","82","93","10.1107/S0108768197010471","","","1.5418","CuKα","","0.073","0.052","","0.069","0.057","","","","1.071","1.085","1.085","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105545","24.811","0.002","6.0739","0.0002","18.8645","0.001","90","","98.1","0.006","90","","2814.5","0.3","250","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1,1-bis(4-tert-butylphenyl)-2-phenylethan-1,2-diol dimethylformamide 1:1 complex","","- C31 H41 N O3 -","- C33 H47 N O3 -","- C132 H188 N4 O12 -","4","2","BM0010","Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.","Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid","Acta Crystallographica Section B","1998","54","1","82","93","10.1107/S0108768197010471","","","1.5418","CuKα","","0.117","0.08","","0.142","0.101","","","","0.949","0.9","0.9","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105546","24.446","0.004","5.9519","0.0006","20.461","0.004","90","","101.954","0.012","90","","2912.5","0.8","170","","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","(R)-1,1-bis(4-tert-butylphenyl)-2-(4-methylphenyl)ethan-1,2-diol dimethylformamide 1:1 complex","","- C32 H43 N O3 -","- C32 H43 N O3 -","- C128 H172 N4 O12 -","4","2","BM0010","Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.","Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid","Acta Crystallographica Section B","1998","54","1","82","93","10.1107/S0108768197010471","","","1.5418","CuKα","","0.067","0.054","","0.071","0.063","","","","1.029","1.023","1.023","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105547","14.417","0.003","6.0303","0.0004","17.564","0.006","88.736","0.01","101.43","0.02","93.135","0.01","1494.4","0.6","270","","293","","","","","","","","","4","P 1","P 1","1","","(R)-1,1-bis(4-tert-butylphenyl)-2-(4-methylphenyl)ethan-1,2-diol dimethylformamide 1:1 complex","","- C32 H43 N O3 -","- C33 H46 N O3 -","- C66 H92 N2 O6 -","2","2","BM0010","Hager, O.; Foces-Foces, C.; Llamas-Saiz, A. L.; Weber, E.","Temperature-Dependent Phase Transitions in Two Crystalline Host‒Guest Complexes Derived from Mandelic Acid","Acta Crystallographica Section B","1998","54","1","82","93","10.1107/S0108768197010471","","","1.5418","CuKα","","0.093","0.071","","0.102","0.083","","","","0.95","0.952","0.952","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105548","5.856","0.001","11.729","0.003","8.212","0.002","90","","90","","90","","564","0.2","100","","","","","","","","","","","3","P b a m","-P 2 2ab","","","","","- Hf O3 Pb -","- Hf O3 Pb -","- Hf8 O24 Pb8 -","8","1","BM0011","Corker, D. L.; Glazer, A. M.; Kaminsky, W.; Whatmore, R. W.; Dec, J.; Roleder, K.","Investigation into the Crystal Structure of the Perovskite Lead Hafnate, PbHfO~3~","Acta Crystallographica Section B","1998","54","1","18","28","10.1107/S0108768197009208","","","0.71069","MoKα","","","0.0383","","","0.0447","","","","","1.07","1.07","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105549","5.8582","0.0003","11.7224","0.0005","8.2246","0.0003","90","","90","","90","","564.8","0.04","","","","","","","","","","","","3","P b a m","-P 2 2ab","","","","","- Hf O3 Pb -","- Hf O3 Pb -","- Hf8 O24 Pb8 -","8","1","BM0011","Corker, D. L.; Glazer, A. M.; Kaminsky, W.; Whatmore, R. W.; Dec, J.; Roleder, K.","Investigation into the Crystal Structure of the Perovskite Lead Hafnate, PbHfO~3~","Acta Crystallographica Section B","1998","54","1","18","28","10.1107/S0108768197009208","","neutron","1.90788","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105551","10.164","0.001","10.164","0.001","8.54","0.002","90","","90","","120","","764","0.2","293","2","293","2","","","","","","","","5","P 63","P 6c","173","","β-sodium potassium aluminum germanate","","- Al0.97 Ge1.03 K0.19 Na0.78 O4 -","- Al0.98 Ge1.02 K0.18 Na0.78 O3.9975 -","- Al7.84 Ge8.16 K1.44 Na6.24 O31.98 -","8","1.33333","BR0065","Hammond, R. P.; Barbier, J.","Monoclinic and Hexagonal Nepheline Structures of (Na~3/4~/K~1/4~)AlGeO~4~","Acta Crystallographica Section B","1998","54","3","211","220","10.1107/S0108768197013177","","","0.56086","AgKα","","0.1176","0.0411","","0.0665","0.056","","","","0.709","0.903","0.903","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105552","10.0477","0.0004","8.5764","0.0004","10.2118","0.0004","90","","119.035","0.001","90","","769.39","0.06","293","2","293","2","","","","","","","Synthetic","5","P 1 21 1","P 2yb","4","","α-sodium potassium aluminum germanate'","","- Al Ge K0.25 Na0.75 O4 -","- Al Ge K0.25 Na0.75 O4 -","- Al8 Ge8 K2 Na6 O32 -","8","4","BR0065","Hammond, R. P.; Barbier, J.","Monoclinic and Hexagonal Nepheline Structures of (Na~3/4~/K~1/4~)AlGeO~4~","Acta Crystallographica Section B","1998","54","3","211","220","10.1107/S0108768197013177","","","0.71073","MoKα","","0.0709","0.0554","","0.1204","0.1109","","","","1.127","1.126","1.126","","","","","has coordinates","287670","2023-11-17","14:28:49",""
"2105558","11.585","0.001","14.603","0.002","4.8","0.004","89.28","0.03","95.55","0.02","104.484","0.008","782.5","0.7","","","","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H11 N3 O4 -","- C6 H11 N3 O4 -","- C24 H44 N12 O16 -","4","2","BS0002","Pichon-Pesme, V.; Lecomte, C.","Experimental Charge Density and Electrostatic Potential of Triglycine","Acta Crystallographica Section B","1998","54","4","485","493","10.1107/S0108768197017953","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","190732","2020-10-21","18:00:00",""
"2105560","7.8684","0.0005","3.9634","0.0003","15.7839","0.0013","90","","102.687","0.006","90","","480.21","0.06","296","1","296","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.072","0.038","","0.119","0.104","","","","1.06","1.14","1.14","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105561","7.8642","0.0006","3.9446","0.0005","15.748","0.002","90","","102.662","0.009","90","","476.64","0.09","260","1","260","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.064","0.042","","0.134","0.117","","","","1.02","1.07","1.07","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105562","7.8616","0.0007","3.928","0.0006","15.713","0.003","90","","102.616","0.013","90","","473.51","0.13","230","1","230","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.071","0.051","","0.157","0.138","","","","1.04","1.1","1.1","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105563","7.8621","0.0009","3.9121","0.0007","15.679","0.004","90","","102.591","0.015","90","","470.65","0.16","197","1","197","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.066","0.047","","0.146","0.132","","","","1.03","1.08","1.08","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105564","7.8674","0.001","3.8948","0.0008","15.651","0.004","90","","102.548","0.018","90","","468.12","0.17","162","1","162","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","anthraquinone","","- C14 H8 O2 -","- C14 H8 O2 -","- C28 H16 O4 -","2","0.5","CR0524","Fu, Y.; Brock, C. P.","Temperature Dependence of the Rigid-Body Motion of Anthraquinone","Acta Crystallographica Section B","1998","54","3","308","315","10.1107/S0108768197013414","","","0.71073","MoKα","","0.07","0.055","","0.167","0.147","","","","1.06","1.1","1.1","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105565","5.64","0.004","8.571","0.008","18.962","0.013","78.68","0.06","84.34","0.05","80.37","0.06","884.1","1.2","295","2","295","2","","","","","","","","3","P -1","-P 1","2","5-oxopentanoic acid trimer","cis,cis,trans-2,4,6-tri(3'-carboxypropyl)-s-trioxane","","- C15 H24 O9 -","- C15 H24 O9 -","- C30 H48 O18 -","2","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.1011","0.0415","","0.1182","0.1005","","","","0.717","1.081","1.081","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105566","25.412","0.005","6.291","0.001","10.757","0.002","90","","104.84","0.03","90","","1662.3","0.6","295","2","295","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","trans-2-carboxy-3-methyl-5-oxopentanoic pseudoacid","trans-3-carboxy-4-methyl-5-hydroxytetrahydropyran-2-one","","- C7 H10 O5 -","- C7 H10 O5 -","- C56 H80 O40 -","8","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.0535","0.0362","","0.1051","0.1005","","","","0.887","1.095","1.095","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105567","15.83","0.02","15.83","0.02","7.016","0.011","90","","90","","90","","1758","4","295","2","568","2","","","","","","","","3","P 42/n :2","-P 4bc","86","penicillic acid","4-methoxy-5-hydroxy-5-(2'allyl)-2,5-dihydrofuran-2-one","","- C8 H10 O4 -","- C8 H10 O4 -","- C64 H80 O32 -","8","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.1411","0.0557","","0.1406","0.1144","","","","0.838","1.481","1.481","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105568","6.277","0.005","8.085","0.005","12.369","0.009","99.5","0.05","102.38","0.06","90.29","0.06","604.2","0.8","294","2","294","2","","","","","","","","4","P -1","-P 1","2","mucochloric acid","3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-one","","- C4 H2 Cl2 O3 -","- C4 H2 Cl2 O3 -","- C16 H8 Cl8 O12 -","4","2","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.1515","0.1174","","0.3437","0.3132","","","","0.998","1.225","1.225","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105569","4.006","0.001","11.489","0.002","7.347","0.001","90","","97.5","0.03","90","","335.25","0.11","294","2","295","2","","","","","","","","3","P 1 21 1","P 2yb","4","o-formylbenzoic pseudoacid, 3-hydroxyphthalide","3-hydroxy-1(3H)-isobenzofuranone","","- C8 H6 O3 -","- C8 H6 O3 -","- C16 H12 O6 -","2","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.0579","0.0445","","0.1297","0.125","","","","0.916","1.102","1.102","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105570","5.199","0.006","9.651","0.014","15.95","0.017","90","","90","","90","","800.3","1.7","294","2","294","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","2-acetylbenzoic acid, 3-methylphthalide","3-methyl-3-hydroxy-1(3H)-isobenzofuranone","","- C9 H8 O3 -","- C9 H8 O3 -","- C36 H32 O12 -","4","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.072","0.0409","","0.0935","0.0842","","","","0.967","1.093","1.093","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105571","4.651","0.003","11.886","0.007","14.312","0.011","90","","90.86","0.06","90","","791.1","0.9","294","2","294","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","o-carboxyphenylacetaldehyde","3-hydroxy-3,4-dihydroisobenzopyran-1-one","","- C9 H8 O3 -","- C9 H8 O3 -","- C36 H32 O12 -","4","1","FR0001","Valente, E. J.; Fuller, J. F.; Ball, J. D.","Pseudoacids. I. 4- and 5-Oxoacids","Acta Crystallographica Section B","1998","54","2","162","173","10.1107/S010876819701149X","","","0.71073","MoKα","","0.0602","0.0323","","0.086","0.0819","","","","0.76","1.042","1.042","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105572","11.616","0.005","8.12","0.003","15.64","0.009","90","","90","","90","","1475.2","1.2","294","2","294","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","o-formylbenzoyl chloride","3-chloro-1(3H)-isobenzofuranone","","- C8 H5 Cl O2 -","- C8 H5 Cl O2 -","- C64 H40 Cl8 O16 -","8","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0683","0.0435","","0.1207","0.1164","","","","0.869","1.139","1.139","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105573","6.923","0.002","8.291","0.004","21.551","0.008","90","","90","","90","","1237","0.8","294","2","294","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","methyl pseudoester of o-benzoylbenzoic acid","3-methoxy-3-phenyl-1(3H)-isobenzofuranone","","- C15 H12 O3 -","- C15 H12 O3 -","- C60 H48 O12 -","4","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0375","0.0253","","0.06","0.0581","","","","0.859","1.019","1.019","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105574","8.662","0.004","9.551","0.007","17.649","0.014","90","","90","","90","","1460.1","1.7","294","2","294","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3-hydroxy-3-phenyl-1-isoindolone","","- C17 H17 N O2 -","- C17 H17 N O2 -","- C68 H68 N4 O8 -","4","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.1401","0.0583","","0.1297","0.1131","","","","0.652","1.211","1.211","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105575","6.172","0.004","11.163","0.007","17.332","0.015","105.91","0.06","99.85","0.06","97.57","0.05","1111.2","1.5","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","3-(N-morpholino)-1(3H)-isobenzofuranone","","- C12 H13 N O3 -","- C12 H13 N O3 -","- C48 H52 N4 O12 -","4","2","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0972","0.0481","","0.1337","0.1175","","","","0.83","1.127","1.127","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105576","6.844","0.004","15.696","0.008","14.154","0.007","90","","99.43","0.04","90","","1499.9","1.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-morpholino o-benzoylbenzamide","","- C18 H17 N O3 -","- C18 H17 N O3 -","- C72 H68 N4 O12 -","4","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0962","0.0431","","0.099","0.0906","","","","0.685","1.018","1.018","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105577","9.694","0.003","10.505","0.004","11.163","0.004","80.58","0.03","80.41","0.03","76.49","0.03","1080.6","0.7","294","2","294","2","","","","","","","","3","P -1","-P 1","2","","3-(2'-benzoylbenzoyloxy)-3-phenyl-1(3H)-isobenzofuranone","","- C28 H18 O5 -","- C28 H18 O5 -","- C56 H36 O10 -","2","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.0875","0.035","","0.0655","0.0599","","","","0.649","0.947","0.947","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105578","15.31","0.02","6.111","0.012","28.3","0.05","90","","101.61","0.12","90","","2594","8","295","2","295","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","o-formylbenzoic pseudoanhydride","bis(1(3H)-isobenzofuranone-3-yl)ether","","- C16 H10 O5 -","- C16 H10 O5 -","- C128 H80 O40 -","8","1","FR0002","Valente, E. J.; Martin, S. B.; Sullivan, L. D.","Pseudoacids. II. 2-Acylbenzoic Acid Derivatives","Acta Crystallographica Section B","1998","54","3","264","276","10.1107/S0108768197012020","","","0.71073","MoKα","","0.2084","0.0678","","0.2821","0.1431","","","","0.618","1.297","1.297","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105591","18.498","0.002","18.498","0.002","16.328","0.002","90","","90","","120","","4838.5","0.9","293","","","","","","","","","","","5","P 61","P 61","169","","","","- C32 H36 N2 Ni O8 -","- C32 H35 N2 Ni O8 -","- C192 H210 N12 Ni6 O48 -","6","1","KA0036","Główka, M. L.; Olczak, A.; Karolak-Wojciechowska, J.; Ciechanowska-Urbańska, E.","Classification and Distortion in Six-Coordinate Bis(salicylaldiminato)nickel(II) Complexes: Crystal Structure of Bis[2-[[(2-hydroxyphenyl)methylene]amino]-1-phenyl-1,3-propanediolato]nickel(II).2H~2~O","Acta Crystallographica Section B","1998","54","3","250","256","10.1107/S0108768197008951","","","1.54178","CuKα","","","0.042","","","0.042","","","","","1.75","1.75","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105593","7.976","0.004","10.692","0.001","6.057","0.002","90","","90","","90","","516.5","0.3","293","","297","","","","","","","","","3","P n a m","-P 2c 2n","62","","rubidium dichromate","","- Cr O4 Rb2 -","- Cr O4 Rb2 -","- Cr4 O16 Rb8 -","4","0.5","LI0250","Aleksovska, S.; Nyburg, S. C.; Pejov, Lj.; Petrusevski, V. M.","β-K~2~SO~4~-Type Isomorphs: Prediction of Structures and Refinement of Rb~2~CrO~4~","Acta Crystallographica Section B","1998","54","2","115","120","10.1107/S010876819701152X","","","0.7093","MolybdenumKα","","0.051","0.051","","0.062","0.062","","","","","8.46","8.46","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105594","5.1107","0.0012","23.937","0.003","10.947","0.002","90","","116.91","0.02","90","","1194.2","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","DL-Arginine semi-oxalate","","","- C8 H16 N4 O6 -","- C8 H16 N4 O6 -","- C32 H64 N16 O24 -","4","1","LI0261","Chandra, N. R.; Prabu, M. M.; Venkatraman, J.; Suresh, S.; Vijayan, M.","X-ray Studies on Crystalline Complexes Involving Amino Acids and Peptides. XXXIII. Crystal Structures of <small>L</small>- and <small>DL</small>-Arginine Complexed with Oxalic Acid and a Comparative Study of Amino Acid‒Oxalic Acid Complexes","Acta Crystallographica Section B","1998","54","3","257","263","10.1107/S0108768197011543","","","0.71068","MoKα","","0.0567","0.0466","","0.1442","0.1329","","","","1.083","1.076","1.076","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105595","5.0668","0.0014","9.7572","0.0013","13.141","0.003","111.11","0.02","92.75","0.02","91.97","0.03","604.4","0.2","293","2","293","2","","","","","","","","4","P 1","P 1","1","L-Arginine semi-oxalate","","","- C8 H16 N4 O6 -","- C8 H16 N4 O6 -","- C16 H32 N8 O12 -","2","2","LI0261","Chandra, N. R.; Prabu, M. M.; Venkatraman, J.; Suresh, S.; Vijayan, M.","X-ray Studies on Crystalline Complexes Involving Amino Acids and Peptides. XXXIII. Crystal Structures of <small>L</small>- and <small>DL</small>-Arginine Complexed with Oxalic Acid and a Comparative Study of Amino Acid‒Oxalic Acid Complexes","Acta Crystallographica Section B","1998","54","3","257","263","10.1107/S0108768197011543","","","0.71068","MoKα","","0.0447","0.0343","","0.0968","0.0896","","","","1.025","1.025","1.025","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105596","6.112","0.003","11.173","0.001","14.428","0.002","90","","90.79","0.03","90","","985.2","0.5","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Phenylamino-2-cyclohexen-1-one","","- C12 H13 N O -","- C12 H13 N O -","- C48 H52 N4 O4 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.046","","","","0.062","","","","","","2.02","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105597","5.226","0.002","14.047","0.002","16.134","0.002","90","","96.48","0.02","90","","1176.8","0.5","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(4-Methoxyphenylamino)-2-cyclohexen-1-one","","- C13 H15 N O2 -","- C13 H15 N O2 -","- C52 H60 N4 O8 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.048","","","","0.056","","","","","","2.07","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105598","5.908","0.001","13.583","0.001","14.058","0.002","90","","96.18","0.02","90","","1121.6","0.3","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-(4-Chlorophenylamino)-2-cyclohexen-1-one","","- C12 H12 Cl N O -","- C12 H12 Cl N O -","- C48 H48 Cl4 N4 O4 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.042","","","","0.047","","","","","","1.72","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105599","7.079","0.001","15.996","0.003","11.231","0.003","90","","92.78","0.02","90","","1270.3","0.5","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(4-Methoxyphenylamino)-2-methyl-2-cyclohexen-1-one","","- C14 H17 N O2 -","- C14 H17 N O2 -","- C56 H68 N4 O8 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.051","","","","0.079","","","","","","2.36","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105600","5.604","0.001","13.667","0.002","16.742","0.003","90","","95.02","0.01","90","","1277.3","0.4","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-(4-Methoxyphenylamino)-5-methyl-2-cyclohexen-1-one","","- C14 H17 N O2 -","- C14 H17 N O2 -","- C56 H68 N4 O8 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.052","","","","0.063","","","","","","1.84","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105601","7.139","0.001","9.08","0.004","9.194","0.001","106.22","0.02","92.33","0.01","97.9","0.02","564.9","0.3","295","","295","","","","","","","","","4","P -1","-P 1","2","","3-Isopropylamino-5,5-dimethyl-2-cyclohexen-1-one","","- C11 H19 N O -","- C11 H19 N O -","- C22 H38 N2 O2 -","2","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.041","","","","0.052","","","","","","1.72","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105602","9.493","0.001","13.061","0.003","10.305","0.001","90","","105.51","0.01","90","","1231.2","0.3","295","","295","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","3-Phenylamino-5,5-dimethyl-2-cyclohexen-1-one","","- C14 H17 N O -","- C14 H17 N O -","- C56 H68 N4 O4 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.04","","","","0.054","","","","","","2.14","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105603","27.458","0.004","7.18","0.002","14.21","0.002","90","","90","","90","","2801.5","1","295","","295","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C15 H19 N O2 -","- C15 H19 N O2 -","- C120 H152 N8 O16 -","8","2","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.04","","","","0.044","","","","","","1.42","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105604","31.779","0.005","5.714","0.001","11.334","0.005","90","","92.76","0.03","90","","2055.7","1","295","","295","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","N,N'-3-azapentane-1,5-bis[1-(3-oxo-5,5-dimethyl-1-cyclohexenyl)]","","- C20 H33 N3 O2 -","- C20 H33 N3 O2 -","- C80 H132 N12 O8 -","4","0.5","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.045","","","","0.052","","","","","","1.62","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105605","9.608","0.001","11.248","0.002","12.096","0.004","106.38","0.02","91.22","0.02","98.91","0.01","1236.1","0.5","295","","295","","","","","","","","","4","P -1","-P 1","2","","3-Phenylamino-6,6-dimethyl-2-cyclohexen-1-one","","- C14 H17 N O -","- C14 H17 N O -","- C56 H68 N4 O4 -","4","2","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.058","","","","0.07","","","","","","1.93","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105606","10.546","0.001","14.205","0.004","18.323","0.002","90","","90","","90","","2744.9","0.9","295","","295","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3-(2-methoxyphenylamino)-6,6-dimethyl-2-cyclohexen-1-one","","- C15 H19 N O2 -","- C15 H19 N O2 -","- C120 H152 N8 O16 -","8","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.047","","","","0.055","","","","","","1.77","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105607","7.313","0.001","11.778","0.001","8.017","0.001","90","","107.26","0.01","90","","659.43","0.14","295","","295","","","","","","","","","5","P 1 21 1","P 2yb","4","","3-(3-Chlorophenylamino)-6,6-dimethyl-2-cyclohexen-1-one","","- C14 H16 Cl N O -","- C14 H16 Cl N O -","- C28 H32 Cl2 N2 O2 -","2","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.044","","","","0.06","","","","","","1.7","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105608","9.756","0.003","11.983","0.002","12.043","0.001","101.53","0.01","91.99","0.02","98.83","0.02","1360","0.5","295","","295","","","","","","","","","5","P -1","-P 1","2","","3-(4-Chlorophenylamino)-6,6-dimethyl-2-cyclohexen-1-one","","- C14 H16 Cl N O -","- C14 H16 Cl N O -","- C56 H64 Cl4 N4 O4 -","4","2","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.048","","","","0.06","","","","","","1.84","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105609","14.244","0.002","9.645","0.001","23.711","0.003","90","","90","","90","","3257.5","0.7","295","","295","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","1-(4-Chlorophenyl)-4-(4-chlorophenylamino)-6-methyl-2-pyridone","","- C18 H14 Cl2 N2 O -","- C18 H14 Cl2 N2 O -","- C144 H112 Cl16 N16 O8 -","8","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.041","","","","0.047","","","","","","1.64","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105610","7.075","0.002","13.332","0.002","15.03","0.002","90","","95.17","0.02","90","","1411.9","0.5","295","","295","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","3-(4-Chlorophenylamino)-5-phenyl-2-cyclopenten-1,4-dione","","- C17 H12 Cl N O2 -","- C17 H12 Cl N O2 -","- C68 H48 Cl4 N4 O8 -","4","1","NA0080","Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.","Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers","Acta Crystallographica Section B","1998","54","1","50","65","10.1107/S0108768197008677","","","0.71069","MoKα","","","0.042","","","","0.047","","","","","","1.6","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105611","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","4-cyano-imidazolium-5-olate","","- C4 H3 N3 O -","- C5 H3 N2 O -","- C20 H12 N8 O4 -","4","1","NA0081","Bianchi, R.; Gervasio, G.; Viscardi, G.","Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K","Acta Crystallographica Section B","1998","54","1","66","72","10.1107/S0108768197009269","","","0.71073","MoKα","","","0.0663","","","0.0733","","","","","3.432","3.432","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105612","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C4 H3 N3 O -","- C4 H3 N3 O -","- C16 H12 N12 O4 -","4","1","NA0081","Bianchi, R.; Gervasio, G.; Viscardi, G.","Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K","Acta Crystallographica Section B","1998","54","1","66","72","10.1107/S0108768197009269","","","0.71073","MoKα","","","0.0376","","","0.038","","","","","1.851","1.851","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105613","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C4 H3 N3 O -","- C4 H3 N3 O -","- C16 H12 N12 O4 -","4","1","NA0081","Bianchi, R.; Gervasio, G.; Viscardi, G.","Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K","Acta Crystallographica Section B","1998","54","1","66","72","10.1107/S0108768197009269","","","0.71073","MoKα","","","0.0357","","","0.0358","","","","","1.763","1.763","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105652","8.56","0.002","16.301","0.003","37.004","0.007","90","","92.31","0.03","90","","5159.2","1.8","291","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C31 H90 F2 N16 O10 -","- C31 H90 F2 N16 O10 -","- C124 H360 F8 N64 O40 -","4","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.075","","","0.075","","","","","2.05","2.05","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105653","9.839","0.002","15.16","0.003","14.583","0.003","90","","108.82","0.03","90","","2058.9","0.8","291","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H36 Cl N5 O2 -","- C14 H36 Cl N5 O2 -","- C56 H144 Cl4 N20 O8 -","4","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.058","","","0.069","","","","","1.47","1.47","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105654","9.866","0.002","16.274","0.003","15.277","0.003","90","","103.36","0.03","90","","2386.5","0.9","291","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H40 Cl N7 O3 -","- C15 H40 Cl N7 O3 -","- C60 H160 Cl4 N28 O12 -","4","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.06","","","0.065","","","","","1.68","1.68","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105655","8.857","0.002","10.639","0.002","15.115","0.003","88.01","0.03","75.02","0.03","66.72","0.03","1260.2","0.6","291","","","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H42 Br N7 O4 -","- C15 H14 Br N7 O4 -","- C30 H28 Br2 N14 O8 -","2","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.064","","","0.075","","","","","1.71","1.71","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105656","9.045","0.002","10.781","0.002","15.169","0.003","87.98","0.03","76","0.03","65.73","0.03","1305","0.6","291","","","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H42 I N7 O4 -","- C15 H42 I N7 O4 -","- C30 H84 I2 N14 O8 -","2","1","SE0206","Li, Q.; Mak, T. C. W.","Hydrogen-Bonded Urea‒Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides","Acta Crystallographica Section B","1998","54","2","180","192","10.1107/S0108768196014498","","","0.71073","MoKα","","","0.052","","","0.067","","","","","1.67","1.67","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2105657","11.253","0.006","19.657","0.009","28.546","0.014","105.32","0.04","98.03","0.06","100.92","0.05","5858","6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C96.5 H158 N18 O26.5 -","- C96.5 H158 N18 O26.5 -","- C193 H316 N36 O53 -","2","1","SE0219","Geßmann, R.; Brückner, H.; Kokkinidis, M.","Structure of <i>Z</i>-(Aib)~9~OBu^<i>t^</i>","Acta Crystallographica Section B","1998","54","3","300","307","10.1107/S0108768197013402","","","1.54184","CuKα","","0.1313","0.1007","","0.2906","0.2606","","","","1.064","1.175","1.175","","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2105658","10.27","0.002","7.946","0.001","13.935","0.002","90","","90","","90","","1137.2","0.3","295","2","295","","","","","","","","","3","P n 21 a","P -2ac -2n","33","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","1","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.0414","","","0.0347","","","","","1.14","1.14","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105659","10.27","0.002","7.946","0.001","13.935","0.002","90","","90","","90","","1137.2","0.3","295","2","295","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","0.5","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.0454","","","0.0376","","","","","1.31","1.31","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105660","10.27","0.002","7.946","0.001","13.935","0.002","90","","90","","90","","1137.2","0.3","295","2","295","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","0.5","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.041","","","0.0333","","","","","1.13","1.13","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105661","10.24","0.001","7.9","0.001","13.888","0.001","90","","90","","90","","1123.5","0.2","238","","235","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","0.5","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.0413","","","0.049","","","","","1.6","1.6","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105662","10.231","0.001","7.873","0.001","13.906","0.001","90","0.007","90","","90","","1120.1","0.2","213","","213","","","","","","","","","3","P 21/n 1 1","-P 2xn","14","","","","- Br4 Cs2 Hg -","- Br4 Cs2 Hg -","- Br16 Cs8 Hg4 -","4","1","SH0100","Pinheiro, C. B.; Jório, A.; Pimenta, M. A.; Speziali, N. L.","Structural Analysis of Cs~2~HgBr~4~ in Normal, Incommensurate and Twinned Phases","Acta Crystallographica Section B","1998","54","3","197","203","10.1107/S0108768197012032","","","0.5608","AgKα","","","0.0363","","","0.0411","","","","","1.42","1.42","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105663","7.278","0.004","8.856","0.005","15.131","0.008","89.32","0.05","87.39","0.04","83.61","0.04","968.2","0.9","30","","","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H6 N4 Na2 Ni O3 -","- C4 H6 N4 Na2 Ni O3 -","- C16 H24 N16 Na8 Ni4 O12 -","4","2","AB0396","Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.","Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K","Acta Crystallographica Section B","1998","54","5","600","612","10.1107/S0108768198002286","","","0.71069","MoKα","","","0.023","","","0.0346","","","","","1.19","1.19","","","","","has coordinates","199684","2020-10-21","18:00:00",""
"2105664","9.863","0.002","17.36","0.01","11.19","0.05","90","","102.44","0.01","90","","1871","8","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","","","","","- C73 H8 Br2 -","- C73 H8 Br2 -","- C146 H16 Br4 -","2","0.5","BK0044","Iversen, B. B.; Darovsky, A.; Bolotovsky, R.; Coppens, P.","Low-Temperature Synchrotron Radiation Study of a Twinned Disordered Crystal of Bis(4,4'-bromophenyl)-61,61-diyl Methano Fullerene C~60~","Acta Crystallographica Section B","1998","54","2","174","179","10.1107/S0108768197012007","","","0.643","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105665","9.863","0.002","17.36","0.01","11.19","0.05","90","","102.44","0.01","90","","1871","8","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","","","","","- C73 H8 Br2 -","- C134 H8 Br2 -","- C268 H16 Br4 -","2","0.5","BK0044","Iversen, B. B.; Darovsky, A.; Bolotovsky, R.; Coppens, P.","Low-Temperature Synchrotron Radiation Study of a Twinned Disordered Crystal of Bis(4,4'-bromophenyl)-61,61-diyl Methano Fullerene C~60~","Acta Crystallographica Section B","1998","54","2","174","179","10.1107/S0108768197012007","","","0.643","synchrotron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105666","6.1024","0.0001","3.4973","0.0001","11.9586","0.0002","90","","105.771","0.001","90","","245.612","0.009","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","FR0004","Martin, A.; Pinkerton, A. A.","Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K Revisited","Acta Crystallographica Section B","1998","54","4","471","477","10.1107/S0108768197014596","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2105667","6.1024","0.0001","3.4973","0.0001","11.9586","0.0002","90","","105.771","0.001","90","","245.612","0.009","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","FR0004","Martin, A.; Pinkerton, A. A.","Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K Revisited","Acta Crystallographica Section B","1998","54","4","471","477","10.1107/S0108768197014596","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2105668","6.1024","0.0001","3.4973","0.0001","11.9586","0.0002","90","","105.771","0.001","90","","245.612","0.009","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","FR0004","Martin, A.; Pinkerton, A. A.","Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K Revisited","Acta Crystallographica Section B","1998","54","4","471","477","10.1107/S0108768197014596","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:54",""
"2105963","4.808","0.001","4.808","0.001","16.022","0.003","90","","90","","120","","320.76","0.11","","","","","","","","","","","","4","R -3 :H","-R 3","148","","Calcium Magnesium Carbonate","Dolomite","- C2 Ca Mg O6 -","- C2 Ca Mg O6 -","- C6 Ca3 Mg3 O18 -","3","0.166667","","Pilati, T.; Demartin, F.; Gramaccioli, C. M.","Lattice-dynamical estimation of atomic displacement parameters in carbonates: Calcite and aragonite Ca C O3, dolomite Ca Mg (C O3)2, and magnesite Mg C O3","Acta Crystallographica Section B","1998","54","5","515","523","10.1107/S0108768197018181","","","","","","0.03","","","","","","","","","","","","","","","has coordinates","190343","2020-10-21","18:00:00",""
"6000447","11.026","","11.026","","11.026","","90","","90","","90","","1340.46","","","","473","","","","","","","","","5","F","","","","","","- C8 H24 N2 O4 S -","","","","","","Malchus, M.; Jansen, M.","Structural investigations of the phase transitions of tetramethylammonium sulfate","Acta Crystallographica B","1998","54","4","494","502","10.1107/S0108768197018351","","","","","","","","","","","","","","","","","","","","","","188597","2020-10-21","18:00:00",""
"9011296","10.37","","23.129","","5.322","","90","","99.55","","90","","1258.78","","","","","","","","","","","","","8","P 1","P 1","1","","","Magnesium astrophyllite","- Fe4 H2 K2 Mg2 Na2 O15 Si4 Ti -","- Fe4 H2 K2 Mg2 Na2 O15 Si4 Ti -","- Fe4 H2 K2 Mg2 Na2 O15 Si4 Ti -","1","1","","Shi, N.; Ma, Z.; Li, G.; Yamnova, M. A.; Pushcharovsky, D. Y.","Structure refinement of monoclinic astrophyllite Locality: Khibina alkaline massif, Russia","Acta Crystallographica, Section B","1998","54","2","109","114","10.1107/S010876819700726X","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9013161","10.37","","23.129","","5.322","","90","","99.55","","90","","1258.78","","298","","","","","","","","","","","8","A 1 2 1","A 2y","5","","","Magnesium astrophyllite","- Fe4 H4 K2 Mg2 Na2 O30 Si8 Ti2 -","- Fe4 H4 K2 Mg2 Na2 O30 Si8 Ti2 -","- Fe8 H8 K4 Mg4 Na4 O60 Si16 Ti4 -","2","0.5","","Shi, N.; Ma, Z.; Li, G.; Yamnova, M. A.; Pushcharovsky, D. Y.","Structure Refinement of Monoclinic Astrophyllite","Acta Crystallographica Section B","1998","54","2","109","114","10.1107/S010876819700726X","","","0.71069","MoKα","","","0.057","","","","0.154","","","","","","0.819","","","","has coordinates","287555","2023-11-12","10:38:28",""
"9013893","10.164","","10.164","","8.54","","90","","90","","120","","764.043","","","","","","","","","","","","Synthetic","5","P 63","P 6c","173","","","","- Al3.88 Ge4.12 K0.76 Na3.12 O16 -","- Al3.88 Ge4.12 K0.76 Na3.12 O16 -","- Al7.76 Ge8.24 K1.52 Na6.24 O32 -","2","0.333333","","Hammond, R. P.; Barbier, J.","Monoclinic and hexagonal nepheline structures of (Na3/4K1/4)AlGeO4 Note: hexagonal nepheline","Acta Crystallographica, Section B","1998","54","3","211","220","10.1107/S0108768197013177","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:10",""