# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-29T04:46:00+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B') AND volume = 72 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
"2020509","13.966","0.005","12.991","0.004","11.225","0.004","90","","100.931","0.016","90","","1999.6","1.2","150","2","150","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C22 H23 N3 O4 -","- C22 H23 N3 O4 -","- C88 H92 N12 O16 -","4","2","ZB5050","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.1001","0.0898","","","0.2193","0.2349","","","","","","1.064","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020510","14.2922","0.0018","27.5","0.003","7.0784","0.0007","90","","90.467","0.007","90","","2782","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H33 N3 O8 -","- C28 H33 N3 O8 -","- C112 H132 N12 O32 -","4","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.0911","0.0681","","","0.1819","0.2139","","","","","","1.213","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020511","7.916","0.01","14.012","0.015","14.349","0.014","61.73","0.03","79.64","0.06","86.58","0.06","1378","3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H33 N3 O9 -","- C27 H33 N3 O9 -","- C54 H66 N6 O18 -","2","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.1029","0.0671","","","0.1586","0.1967","","","","","","1.129","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020512","13.4269","0.0016","24.169","0.003","8.0606","0.0008","90","","92.41","0.005","90","","2613.5","0.5","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H31 N3 O9 -","- C26 H31 N3 O9 -","- C104 H124 N12 O36 -","4","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.092","0.0649","","","0.1628","0.2068","","","","","","0.967","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020513","21.6051","0.0016","23.7024","0.0018","8.9076","0.0006","90","","90","","90","","4561.5","0.6","150","2","150","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C23 H27 N5 O5 -","- C23 H27 N5 O5 -","- C184 H216 N40 O40 -","8","1","","Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R.","New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation","Acta Crystallographica Section B","2016","72","3","291","300","10.1107/S2052520616003607","","","0.71073","MoKα","","0.0685","0.0514","","","0.1404","0.169","","","","","","1.1","","","","has coordinates,has Fobs","183629","2020-10-21","18:00:00",""
"2020661","5.0535","0.0003","5.0535","0.0003","13.2229","0.0006","90","","90","","120","","292.44","0.03","293","2","293","2","","","","","","","","5","P 63/m c m","-P 6c 2","193","","","","- H0.5 K1.5 Mg2 O7 Si2 -","- K1.4712 Mg2 O7 Si2 -","- K2.9424 Mg4 O14 Si4 -","2","0.0833333","","Welch, M. D.; Bindi, L.; Petříček, V.; Plášil, J.","Vacancy pairing and superstructure in the high-pressure silicate K~1.5~Mg~2~Si~2~O~7~H~0.5~: a new potential host for potassium in the deep Earth","Acta Crystallographica Section B","2016","72","6","822","827","10.1107/S2052520616014049","","","0.71073","MoKα","","0.0296","0.0296","","","0.0827","0.0827","","","","","","1.451","","","","has coordinates","188932","2020-10-21","18:00:00",""
"2020662","8.7623","0.001","5.0703","0.0007","13.2505","0.0011","90","","90","","90","","588.69","0.12","293","","293","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- H0 K1.5 Mg2 O7 Si2 -","- K1.5 Mg2 O7 Si2 -","- K6 Mg8 O28 Si8 -","4","0.25","","Welch, M. D.; Bindi, L.; Petříček, V.; Plášil, J.","Vacancy pairing and superstructure in the high-pressure silicate K~1.5~Mg~2~Si~2~O~7~H~0.5~: a new potential host for potassium in the deep Earth","Acta Crystallographica Section B","2016","72","6","822","827","10.1107/S2052520616014049","","x-ray","0.71069","MoKα","","0.146","0.0688","","","0.0826","0.1068","","","","2","2","1.59","","","","has coordinates","188932","2020-10-21","18:00:00",""
"2107440","9.579","0.003","9.806","0.002","11.612","0.004","78.66","0.02","89.44","0.03","78.85","0.04","1048.8","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H24 F N3 O8 -","- C21 H24 F N3 O8 -","- C42 H48 F2 N6 O16 -","2","1","AO5007","Zhang, Guoshun; Zhang, Li; Yang, Dezhi; Zhang, Na; He, Lan; Du, Guanhua; Lu, Yang","Salt screening and characterization of ciprofloxacin","Acta Crystallographica Section B","2016","72","1","20","28","10.1107/S2052520615018582","","","1.54178","CuKα","","0.0464","0.0431","","","0.1189","0.1236","","","","","","1.04","","","","has coordinates,has Fobs","176608","2020-10-21","18:00:00",""
"2107441","9.922","0.004","30.199","0.009","13.528","0.008","90","","109.717","0.013","90","","3816","3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C38 H46 F2 N6 O13 -","- C38 H46 F2 N6 O13 -","- C152 H184 F8 N24 O52 -","4","1","","Zhang, Guoshun; Zhang, Li; Yang, Dezhi; Zhang, Na; He, Lan; Du, Guanhua; Lu, Yang","Salt screening and characterization of ciprofloxacin","Acta Crystallographica Section B","2016","72","1","20","28","10.1107/S2052520615018582","","","1.54178","CuKα","","0.1005","0.0819","","","0.2234","0.249","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","176608","2020-10-21","18:00:00",""
"2107442","13.956","0.004","10.459","0.004","15.184","0.005","90","","108.765","0.006","90","","2098.5","1.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H22 F N3 O7 -","- C21 H22 F N3 O7 -","- C84 H88 F4 N12 O28 -","4","1","","Zhang, Guoshun; Zhang, Li; Yang, Dezhi; Zhang, Na; He, Lan; Du, Guanhua; Lu, Yang","Salt screening and characterization of ciprofloxacin","Acta Crystallographica Section B","2016","72","1","20","28","10.1107/S2052520615018582","","","1.54178","CuKα","","0.0467","0.0419","","","0.1175","0.123","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","176608","2020-10-21","18:00:00",""
"2107443","10.225","0.002","13.835","0.0006","18.56","0.007","72.83","0.04","86.82","0.06","68.03","0.05","2321.9","1.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C44 H58 F2 N6 O17 -","- C44 H58 F2 N6 O17 -","- C88 H116 F4 N12 O34 -","2","1","","Zhang, Guoshun; Zhang, Li; Yang, Dezhi; Zhang, Na; He, Lan; Du, Guanhua; Lu, Yang","Salt screening and characterization of ciprofloxacin","Acta Crystallographica Section B","2016","72","1","20","28","10.1107/S2052520615018582","","","1.54178","CuKα","","0.0962","0.0743","","","0.1904","0.2176","","","","","","1.125","","","","has coordinates,has disorder,has Fobs","176608","2020-10-21","18:00:00",""
"2107444","5.047","0.005","6.979","0.006","16.333","0.009","98.79","0.16","93.52","0.15","95.39","0.15","564.3","0.9","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","1,4-bis (5-hexyl-2-thienyl) butane-1,4 dione","","- C24 H34 O2 S2 -","- C24 H34 O2 S2 -","- C24 H34 O2 S2 -","1","0.5","GW5041","Ahmed, Maqsood; Nassour, Ayoub; Noureen, Sajida; Lecomte, Claude; Jelsch, Christian","Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model","Acta Crystallographica Section B","2016","72","1","75","86","10.1107/S2052520615019083","","","0.71073","MoKα","","0.0425","0.0425","","","0.0634","0.0719","","","","","","1.045","","","","has coordinates,has Fobs","176609","2020-10-21","18:00:00",""
"2107445","3.6047","0.0002","3.6047","0.0002","5.184","0.0004","90","","90","","90","","67.36","0.007","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.039 O2 Zr0.961 -","- Eu0.078 O4 Zr1.922 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.13","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107446","3.6053","0.0001","3.6053","0.0001","5.1843","0.0002","90","","90","","90","","67.387","0.004","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.042 O2 Zr0.958 -","- Eu0.084 O4 Zr1.916 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.33","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107447","5.164","0.001","5.206","0.001","5.325","0.001","90","","98.7","0.01","90","","141.51","0.05","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.33","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107448","3.6055","0.0001","3.6055","0.0001","5.1841","0.0003","90","","90","","90","","67.391","0.005","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.042 O2 Zr0.958 -","- Eu0.084 O4 Zr1.916 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.53","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107449","5.1623","0.0007","5.2052","0.0009","5.3229","0.0008","90","","98.63","0.008","90","","141.41","0.04","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.53","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107450","3.6059","0.0002","3.6059","0.0002","5.1838","0.0004","90","","90","","90","","67.402","0.007","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.043 O2 Zr0.957 -","- Eu0.086 O4 Zr1.914 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.69","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107451","5.1595","0.0007","5.2069","0.0008","5.3223","0.0008","90","","98.78","0.007","90","","141.31","0.04","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.69","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107452","3.6062","0.0003","3.6062","0.0003","5.1841","0.0006","90","","90","","90","","67.418","0.011","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.044 O2 Zr0.956 -","- Eu0.088 O4 Zr1.912 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.9","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107453","5.1604","0.0007","5.2072","0.0008","5.3208","0.0008","90","","98.822","0.007","90","","141.28","0.04","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.9","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107454","3.612","0.001","3.612","0.001","5.172","0.003","90","","90","","90","","67.48","0.05","293","","293","","","","","","","","","3","P 42/n m c","-P 4ac 2a","137","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.048 O2 Zr0.952 -","- Eu0.096 O4 Zr1.904 -","2","","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.75","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107455","5.1603","0.0006","5.2086","0.0007","5.3211","0.0007","90","","98.912","0.006","90","","141.29","0.03","293","","293","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","zirconia","zirconium dioxide","","- Eu0.04 O1.98 Zr0.96 -","- Eu0.04 O2 Zr0.96 -","- Eu0.16 O8 Zr3.84 -","4","1","WF5122","Marin, Riccardo; Sponchia, Gabriele; Back, Michele; Riello, Pietro","Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method","Acta Crystallographica Section B","2016","72","1","","","10.1107/S2052520615021083","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","","1.75","","","","","","","has coordinates,has Fobs","174996","2020-10-21","18:00:00",""
"2107456","10.116","0.003","28.856","0.008","4.8378","0.0016","90","","103.908","0.018","90","","1370.8","0.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C60 H64 N8 O12 -","4","1","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","0.42","neutrons","","0.0651","0.0651","","","0.1724","0.1724","","","","","","1.101","","","","has coordinates,has disorder,has Fobs","176610","2020-10-21","18:00:00",""
"2107457","10.144","0.004","28.891","0.011","4.847","0.002","90","","103.763","0.012","90","","1379.7","0.9","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C60 H64 N8 O12 -","4","1","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","0.71073","MoKα","","0.0936","0.0441","","","0.0743","0.0822","","","","","","0.992","","","","has coordinates,has disorder,has Fobs","176610","2020-10-21","18:00:00",""
"2107458","19.638","0.006","4.8378","0.0016","28.856","0.008","90","","90","","90","","2741.5","1.4","100","2","100","2","","","","","","","","4","C m c e","-C 2ac 2","64","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","0.5","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","","","","0.0646","0.0646","","","0.1708","0.1708","","","","","","1.069","","","","has coordinates,has disorder","176610","2020-10-21","18:00:00",""
"2107459","19.705","0.008","4.847","0.002","28.891","0.011","90","","90","","90","","2759.4","1.9","100","2","100","2","","","","","","","","4","C m c e","-C 2ac 2","64","","","","- C15 H16 N2 O3 -","- C15 H16 N2 O3 -","- C120 H128 N16 O24 -","8","0.5","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","0.71073","MoKα","","0.0693","0.0388","","","0.0686","0.0738","","","","","","1.012","","","","has coordinates,has disorder","176610","2020-10-21","18:00:00",""
"2107460","7.498","0.0015","11.058","0.002","13.789","0.003","90","","92.838","0.016","90","","1141.9","0.4","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N2 O -","- C15 H12 N2 O -","- C60 H48 N8 O4 -","4","1","BI5051","Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.","Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine","Acta Crystallographica Section B","2016","72","1","39","50","10.1107/S2052520615019538","","","0.42","","","0.0679","0.0679","","","0.164","0.164","","","","","","1.069","","","","has coordinates,has Fobs","176610","2020-10-21","18:00:00",""
"2107461","12.76","0.0002","8.0593","0.0001","16.6668","0.0002","90","","104.61","0.0005","90","","1658.53","0.04","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","(1)","","","- C9 H7 N O4 -","- C9 H7 N O4 -","- C72 H56 N8 O32 -","8","1","PI5027","Wang, Ai; Ashurov, Jamshid; Ibragimov, Aziz; Wang, Ruimin; Mouhib, Halima; Mukhamedov, Nasir; Englert, Ulli","Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2<i>H</i>)-yl)acetic acid","Acta Crystallographica Section B","2016","72","1","142","150","10.1107/S2052520615023690","","","0.71073","MoKα","","0.0677","0.051","","","0.1319","0.1445","","","","","","1.057","","","","has coordinates,has Fobs","176605","2020-10-21","18:00:00",""
"2107462","12.60842","0.00004","9.24278","0.00004","6.74885","0.00002","90","","104.992","0.0003","90","","759.721","0.005","291","","291","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Calcium Pyrophosphate Dihydrate","Calcium Pyrophosphate Dihydrate","","- Ca2 H4 O9 P2 -","- Ca2 H4 O9 P2 -","- Ca8 H16 O36 P8 -","4","1","RA5009","Gras, Pierre; Rey, Christian; André, Gilles; Charvillat, Cédric; Sarda, Stéphanie; Combes, Christèle","Crystal structure of monoclinic calcium pyrophosphate dihydrate (m-CPPD) involved in inflammatory reactions and osteoarthritis","Acta Crystallographica Section B","2016","72","1","96","101","10.1107/S2052520615021563","powder diffraction","","0.72442","synchrotron","","","","","","","","","5.0528","2.5703","","","","","","","has coordinates,has Fobs","213073","2020-10-21","18:00:00",""
"2107463","12.584","0.0014","9.2184","0.001","6.7372","0.0007","90","","104.949","0.011","90","","755.09","0.15","291","","291","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Calcium Pyrophosphate Dihydrate","Calcium Pyrophosphate Dihydrate","","- Ca2 H4 O9 P2 -","- Ca2 H4 O9 P2 -","- Ca8 H16 O36 P8 -","4","1","RA5009","Gras, Pierre; Rey, Christian; André, Gilles; Charvillat, Cédric; Sarda, Stéphanie; Combes, Christèle","Crystal structure of monoclinic calcium pyrophosphate dihydrate (m-CPPD) involved in inflammatory reactions and osteoarthritis","Acta Crystallographica Section B","2016","72","1","96","101","10.1107/S2052520615021563","powder diffraction","","2.423","ConstantWavelengthNeutronDiffraction","","","","","","","","","6.903","2.2038","","","","","","","has coordinates","176606","2020-10-21","18:00:00",""
"2107464","11.91","0.005","19.682","0.008","25.516","0.009","90","","93.74","0.03","90","","5969","4","350","2","350","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal","ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate","","- C5 H14 N O6 P -","- C5 H14 N O6 P -","- C120 H336 N24 O144 P24 -","24","6","WF5120","Ślepokura, Katarzyna Anna","Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state","Acta Crystallographica Section B","2016","72","1","117","125","10.1107/S2052520615020259","","","0.71073","MoKα","","0.2248","0.077","","","0.1399","0.1771","","","","","","1.003","","","","has coordinates,has disorder","176607","2020-10-21","18:00:00",""
"2107465","11.873","0.004","19.569","0.006","14.218","0.005","116.88","0.03","93.62","0.03","90.15","0.03","2938.8","1.9","290","2","290","2","","","","","","","","5","P -1","-P 1","2","ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal","ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate","","- C5 H14 N O6 P -","- C5 H14 N O6 P -","- C60 H168 N12 O72 P12 -","12","6","","Ślepokura, Katarzyna Anna","Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state","Acta Crystallographica Section B","2016","72","1","117","125","10.1107/S2052520615020259","","","0.71073","MoKα","","0.0835","0.0395","","","0.0872","0.0928","","","","","","1","","","","has coordinates,has disorder","176607","2020-10-21","18:00:00",""
"2107466","11.39","0.004","6.862","0.002","12.216","0.005","90","","97.86","0.03","90","","945.8","0.6","205","2","205","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal","ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate","","- C5 H14 N O6 P -","- C5 H14 N O5.9999 P -","- C20 H56 N4 O23.9996 P4 -","4","1","","Ślepokura, Katarzyna Anna","Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state","Acta Crystallographica Section B","2016","72","1","117","125","10.1107/S2052520615020259","","","0.71073","MoKα","","0.0787","0.0396","","","0.1025","0.1139","","","","","","1.013","","","","has coordinates,has disorder","176607","2020-10-21","18:00:00",""
"2107467","11.336","0.003","20.486","0.005","25.369","0.006","105.6","0.03","97.5","0.03","90.17","0.03","5621","3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","ammonium salt of 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal","ammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate","","- C5 H14 N O6 P -","- C5 H14 N O5.99996 P -","- C120 H336 N24 O143.999 P24 -","24","12","","Ślepokura, Katarzyna Anna","Reversible <i>chair</i> {łeftrightarrow} <i>skew</i> conformational interconversion of 1,3,2-dioxaphosphorinane ring in the solid state","Acta Crystallographica Section B","2016","72","1","117","125","10.1107/S2052520615020259","","","0.71073","MoKα","","0.1165","0.0405","","","0.0733","0.0792","","","","","","1.001","","","","has coordinates,has disorder","176607","2020-10-21","18:00:00",""
"2107468","23.52","0.01","23.52","0.01","5.03","0.01","90","","90","","90","","2783","6","10","","10","","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- Ca2 Co O7 Si2 -","- Ca2 Co O7 Si2 -","- Ca36 Co18 O126 Si36 -","18","4.5","BP5083","Sazonov, Andrew; Hutanu, Vladimir; Meven, Martin; Roth, Georg; Kézsmárki, István; Murakawa, Hiroshi; Tokura, Yoshinori; Náfrádi, Bálint","The low-temperature crystal structure of the multiferroic melilite Ca~2~CoSi~2~O~7~","Acta Crystallographica Section B","2016","72","1","126","132","10.1107/S2052520615023057","","","1.1695","neutron","","0.0428","0.0428","","","0.0988","0.0988","","","","","","3.17","","","","has coordinates,has Fobs","176611","2020-10-21","18:00:00",""
"2107469","27","0.005","56.855","0.011","10.756","0.002","90","","90","","90","","16511","5","100","2","100","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C38 H42 Cu N6 O11 -","- C38 H42 Cu N6 O11 -","- C608 H672 Cu16 N96 O176 -","16","1","LO5005","Pradhan, Subhashis; Moon, Dohyun; John, Rohith P.","A double stranded metal‒organic assembly accommodating a pair of water trimers in the host cavity and catalysing Glaser coupling","Acta Crystallographica Section B","2016","72","1","102","108","10.1107/S2052520615020983","","","0.62996","synchrotron","","0.0346","0.0344","","","0.0945","0.0947","","","","","","1.064","","","","has coordinates","176612","2020-10-21","18:00:00",""
"2107470","13.8611","0.0013","13.8611","0.0013","6.9924","0.001","90","","90","","120","","1163.5","0.2","293","","293","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Cs3 O15 Sc Si6 -","- Cs3 O15 Sc Si6 -","- Cs9 O45 Sc3 Si18 -","3","0.0833333","DK5038","Hejny, Clivia; Kahlenberg, Volker; Schmidmair, Daniela; Dabić, Predrag","(3+1)-Incommensurately modulated crystal structure of Cs~3~ScSi~6~O~15~","Acta Crystallographica Section B","2016","72","1","109","116","10.1107/S2052520615022076","","x-ray","0.71073","MoKα","","0.0289","0.02","","","0.0235","0.0259","","","","1.16","1.16","1.16","","","","has coordinates","176613","2020-10-21","18:00:00",""
"2107471","7.7952","0.0002","7.1669","0.0002","20.7708","0.0005","90","","93.2075","0.0017","90","","1158.59","0.05","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C28 H24 N2 O4 -","- C28 H24 N2 O4 -","- C56 H48 N4 O8 -","2","0.5","BM5077","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0432","0.0355","","","0.0907","0.0954","","","","","","1.063","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107472","8.4176","0.0003","10.6487","0.0004","15.0679","0.0005","75.883","0.002","82.329","0.002","83.301","0.002","1293.14","0.08","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H14 N2 O3 -","- C15 H14 N2 O3 -","- C60 H56 N8 O12 -","4","2","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0501","0.0385","","","0.1027","0.1104","","","","","","1.031","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107473","14.0191","0.0007","6.1871","0.0003","16.6387","0.0007","90","","111.74","0.003","90","","1340.55","0.11","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 N2 O3 -","- C15 H14 N2 O3 -","- C60 H56 N8 O12 -","4","1","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.081","0.0447","","","0.0924","0.1077","","","","","","1.001","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107474","10.8843","0.0002","15.651","0.0004","16.6073","0.0004","63.358","0.001","79.726","0.001","77.722","0.001","2459.66","0.1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H28 N2 O4 -","- C30 H28 N2 O4 -","- C120 H112 N8 O16 -","4","2","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0857","0.0513","","","0.1197","0.1375","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","176614","2020-10-21","18:00:00",""
"2107475","7.0311","0.0002","8.6172","0.0002","11.949","0.0003","77.4101","0.0014","87.9565","0.0014","82.6358","0.0014","700.71","0.03","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H16 N2 O3 -","- C16 H16 N2 O3 -","- C32 H32 N4 O6 -","2","1","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0393","0.0351","","","0.0967","0.1005","","","","","","1.04","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107476","6.4681","0.0003","28.9773","0.0013","6.893","0.0003","90","","103.812","0.002","90","","1254.58","0.1","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H28 N2 O6 -","- C30 H28 N2 O6 -","- C60 H56 N4 O12 -","2","0.5","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.0455","0.0408","","","0.1038","0.1066","","","","","","1.065","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107477","9.1225","0.0004","11.5523","0.0004","14.1938","0.0005","90.7","0.003","90.577","0.003","104.055","0.003","1450.81","0.1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H16 N2 O4 -","- C16 H16 N2 O4 -","- C64 H64 N8 O16 -","4","2","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.1095","0.0567","","","0.1202","0.1407","","","","","","0.986","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107478","14.02","0.0008","9.8795","0.0005","11.6434","0.0006","90","","96.975","0.004","90","","1600.8","0.15","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H18 N2 O5 -","- C17 H18 N2 O5 -","- C68 H72 N8 O20 -","4","1","","Lorenzo, Daniel A.; Forrest, Sebastian J. K.; Sparkes, Hazel A.","Crystal engineering: co-crystals of cinnamic acid derivatives with a pyridyl derivative co-crystallizer","Acta Crystallographica Section B","2016","72","1","87","95","10.1107/S2052520615019678","","","0.71073","MoKα","","0.1151","0.0551","","","0.11","0.1343","","","","","","0.996","","","","has coordinates,has Fobs","176614","2020-10-21","18:00:00",""
"2107483","18.3127","0.0003","21.3286","0.0004","29.264","0.0006","81.874","0.001","89.211","0.001","69.108","0.001","10563.1","0.3","90","0.2","90","0.2","","","","","","","","7","P 1","P 1","1","","","","- C46.111 H40.444 F12 N8 O1.333 P2 Ru -","- C46.1111 H40.4444 F12 N8 O1.33333 P2 Ru -","- C415 H364 F108 N72 O12 P18 Ru9 -","9","9","BM5083","Wachter, Erin; Glazer, Edith C.; Parkin, Sean; Brock, Carolyn Pratt","An exceptional 5:4 enantiomeric structure","Acta Crystallographica Section B","2016","72","2","223","231","10.1107/S205252061600127X","","","1.54178","CuKα","","0.0627","0.0574","","","0.1476","0.1529","","","","","","1.035","","","","has coordinates,has Fobs","180692","2020-10-21","18:00:00",""
"2107484","4.1964","0.0003","7.0129","0.0005","14.4528","0.001","90","","90.924","0.007","90","","425.28","0.05","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C6 H6 N4 O4 -","- C6 H6 N4 O4 -","- C12 H12 N8 O8 -","2","1","XK5025","Pogoda, Dorota; Janczak, Jan; Videnova-Adrabinska, Veneta","New polymorphs of an old drug: conformational and synthon polymorphism of 5-nitrofurazone","Acta Crystallographica Section B","2016","72","2","263","273","10.1107/S2052520615024956","","","0.71073","MoKα","","0.0561","0.032","","","0.0526","0.0592","","","","","","1.002","","","","has coordinates,has Fobs","180693","2020-10-21","18:00:00",""
"2107485","13.5703","0.0006","7.8254","0.0003","7.9677","0.0004","90","","102.26","0.004","90","","826.82","0.06","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 N4 O4 -","- C6 H6 N4 O4 -","- C24 H24 N16 O16 -","4","1","","Pogoda, Dorota; Janczak, Jan; Videnova-Adrabinska, Veneta","New polymorphs of an old drug: conformational and synthon polymorphism of 5-nitrofurazone","Acta Crystallographica Section B","2016","72","2","263","273","10.1107/S2052520615024956","","","0.71073","MoKα","","0.0413","0.0293","","","0.0771","0.0814","","","","","","1.001","","","","has coordinates,has Fobs","180693","2020-10-21","18:00:00",""
"2107486","8.978","0.0002","8.978","0.0002","8.2608","0.0003","90","","90","","90","","665.86","0.03","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.7107","MoKα","","0.0362","0.0353","","","0.047","0.0472","","","","3.83","3.83","3.77","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107487","8.9878","0.0001","8.9878","0.0001","8.2694","0.0002","90","","90","","90","","668.007","0.019","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.71069","MoKα","","0.0545","0.0515","","","0.0631","0.0639","","","","4.27","4.27","4.21","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107488","8.9939","0.0005","8.9939","0.0005","8.2758","0.0007","90","","90","","90","","669.43","0.08","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.71069","MoKα","","0.0265","0.0262","","","0.038","0.0381","","","","3.61","3.61","3.59","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107489","8.9878","0.0001","8.9878","0.0001","8.2694","0.0002","90","","90","","90","","668.007","0.019","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.71069","MoKα","","0.029","0.029","","","0.0528","0.0528","","","","3.95","3.95","3.95","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107490","8.9705","0.0004","8.9705","0.0004","8.2615","0.0004","90","","90","","90","","664.8","0.05","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.7107","MoKα","","0.1086","0.0404","","","0.054","0.0628","","","","1.83","1.83","1.32","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107491","8.9622","0.0004","8.9622","0.0004","8.2705","0.0004","90","","90","","90","","664.3","0.05","293","","293","","","","","","","","","5","P 42/m n m","-P 4n 2n","136","","","","- F K2 O6 Sc Si2 -","- F K2 O6 Sc Si2 -","- F4 K8 O24 Sc4 Si8 -","4","0.25","DK5040","Hejny, Clivia; Kahlenberg, Volker; Eberhard, Tim; Krüger, Hannes","Melilite-like modulation and temperature-dependent evolution in the framework structure of K~2~Sc[Si~2~O~6~]F","Acta Crystallographica Section B","2016","72","2","209","222","10.1107/S2052520615024865","","x-ray","0.71073","MoKα","","0.099","0.0498","","","0.0619","0.0674","","","","2.31","2.31","1.82","","","","has coordinates","180695","2020-10-21","18:00:00",""
"2107492","12.2625","0.0005","14.1634","0.0007","15.425","0.0009","90","","113.843","0.0016","90","","2450.4","0.2","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","tris(2-hydroxy-6-methyl-pyridine) phloroglucinol hydrate","","- C24 H29 N3 O7 -","- C24 H29 N3 O7 -","- C96 H116 N12 O28 -","4","1","AO5010","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.2346","0.0958","","","0.2371","0.3254","","","","","","1.026","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107493","7.7212","0.0002","12.4488","0.0002","14.2673","0.0003","112.608","0.0011","95.561","0.0009","93.541","0.0009","1252.69","0.05","295","","295","","","","","","","","","4","P -1","-P 1","2","","Phloroglucinol tris(2,4-dimethyl-6-hydroxy-pyrimidine)","","- C24 H30 N6 O6 -","- C24 H30 N6 O6 -","- C48 H60 N12 O12 -","2","1","","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.0847","0.0609","","","0.189","0.2222","","","","","","1.005","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107494","18.4503","0.0004","7.3939","0.0002","18.7699","0.0005","90","","114.924","0.0013","90","","2322.11","0.1","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","bis(4-phenyl-pyridine) phloroglucinol","","- C28 H24 N2 O3 -","- C28 H24 N2 O3 -","- C112 H96 N8 O12 -","4","1","","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.1253","0.0584","","","0.1506","0.1949","","","","","","0.953","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107495","7.7275","0.0003","19.8281","0.001","11.308","0.0006","90","","117.679","0.002","90","","1534.35","0.13","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","phloroglucinol bis(2-hydroxy-pyridine)","","- C16 H16 N2 O5 -","- C16 H16 N2 O5 -","- C64 H64 N8 O20 -","4","1","","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.1767","0.0593","","","0.1331","0.1905","","","","","","1.054","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107496","15.6225","0.0004","13.501","0.0003","17.2314","0.0005","90","","90.235","0.001","90","","3634.41","0.16","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","bis(phloroglucinol) tris(2,3,5,6- tetramethylpyrazine)","","- C36 H48 N6 O6 -","- C36 H48 N6 O6 -","- C144 H192 N24 O24 -","4","1","","Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria","Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles","Acta Crystallographica Section B","2016","72","3","326","334","10.1107/S2052520616004406","","","0.71073","MoKα","","0.1544","0.0708","","","0.1759","0.2264","","","","","","1.058","","","","has coordinates,has Fobs","183628","2020-10-21","18:00:00",""
"2107497","12.6372","0.0004","12.985","0.0004","14.7076","0.0004","77.68","0.001","68.355","0.001","87.319","0.001","2190.24","0.12","150","2","150","2","","","","","","","","7","P -1","-P 1","2","trimer silver complex","","","- C32 H27 Ag2 F12 N10 O6 P5 -","- C32 H27 Ag2 F12 N10 O6 P5 -","- C64 H54 Ag4 F24 N20 O12 P10 -","2","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0408","0.038","","","0.0969","0.0987","","","","","","1.013","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107498","12.7463","0.0004","12.7843","0.0003","14.4175","0.0004","69.521","0.001","77.152","0.001","87.168","0.001","2144.75","0.1","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","","","- C32 H27 Ag2 Cl2 N10 O14 P3 -","- C32 H27 Ag2 Cl N10 O10 P3 -","- C64 H54 Ag4 Cl2 N20 O20 P6 -","2","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0411","0.0365","","","0.0949","0.0971","","","","","","1.018","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107499","13.1577","0.001","13.7793","0.0012","18.4731","0.0016","93.043","0.005","104.723","0.004","112.509","0.004","2949.8","0.4","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C51 H45 Ag3 N9 O15 P3 S3 -","- C51 H45 Ag3 N9 O15 P3 S3 -","- C102 H90 Ag6 N18 O30 P6 S6 -","2","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0658","0.0392","","","0.0767","0.0832","","","","","","1.063","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107500","8.1432","0.0008","9.879","0.001","13.567","0.0015","99.386","0.005","99.515","0.005","103.137","0.005","1025.1","0.19","300","2","300","2","","","","","","","","8","P 1","P 1","1","","","","- C32 H27 Ag2 B2 F8 N10 O6 P3 -","- C32 H27 Ag2 B2 F8 N10 O6 P3 -","- C32 H27 Ag2 B2 F8 N10 O6 P3 -","1","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0796","0.0748","","","0.2109","0.2174","","","","","","1.11","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107501","17.9886","0.0003","22.4886","0.0004","7.5366","0.0001","90","","90.522","0.001","90","","3048.72","0.08","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","cyclophosphazene","","","- C30 H24 N9 O6 P3 -","- C30 H24 N9 O6 P3 -","- C120 H96 N36 O24 P12 -","4","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.038","0.0316","","","0.0836","0.0883","","","","","","1.047","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107502","8.2988","0.0002","23.5144","0.0007","9.673","0.0003","90","","101.61","0.001","90","","1848.98","0.09","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","silver complex","","","- C30 H26 Ag2 N11 O13 P3 -","- C30 H26 Ag2 N11 O13 P3 -","- C60 H52 Ag4 N22 O26 P6 -","2","1","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0298","0.0276","","","0.0644","0.0656","","","","","","1.032","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107503","12.5705","0.0011","12.5705","0.0011","38.213","0.006","90","","90","","120","","5229.3","1","150","2","150","2","","","","","","","","8","R -3","-R 3","148","","","","- C31 H24 Ag F3 N9 O9 P3 S -","- C30 H24 Ag N9 O6 P3 -","- C180 H144 Ag6 N54 O36 P18 -","6","","","Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus","Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects","Acta Crystallographica Section B","2016","72","3","344","356","10.1107/S2052520616002663","","","0.71073","MoKα","","0.0279","0.0252","","","0.0661","0.0679","","","","","","1.063","","","","has coordinates,has Fobs","183630","2020-10-21","18:00:00",""
"2107504","8.476","0.002","9.923","0.002","20.882","0.004","92.5","0.003","93.048","0.003","106.171","0.003","1681.3","0.6","298","","298.15","","","","","","","","","4","P -1","-P 1","2","","","","- C18 H20 N2 O3 -","- C18 H20 N2 O3 -","- C72 H80 N8 O12 -","4","2","AO5008","Prasad, A. Aditya; Kumar, C. Udhaya; Prakasam, B. Arul; Meenakshisundaram, S. P.","Conformational polymorphs of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate: spectroscopic, structural and DFT approach","Acta Crystallographica Section B","2016","72","3","301","309","10.1107/S2052520616003310","","","0.71073","MoKα","","0.0622","0.0509","","","0.1402","0.1527","","","","","","1.0574","","","","has coordinates","183631","2020-10-21","18:00:00",""
"2107505","9.2198","0.0007","9.7844","0.0008","11.7345","0.001","94.456","0.007","103.358","0.007","95.444","0.007","1019.85","0.15","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","6'-amino-2-oxo-3'-propyl-2'H-spiro [indoline-3,4'-pyrano[2,3-c]pyrazole]-5'-carboxylate","","- C19 H21 N5 O3 S -","- C19 H21 N5 O3 S -","- C38 H42 N10 O6 S2 -","2","1","BP5086","Sharma, Sakshi; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.","One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors","Acta Crystallographica Section B","2016","72","3","335","343","10.1107/S2052520616005060","","","0.71073","MoKα","","0.0697","0.0473","","","0.1173","0.1337","","","","","","1.033","","","","has coordinates,has Fobs","183632","2020-10-21","18:00:00",""
"2107506","9.139","0.005","9.877","0.005","12.166","0.005","91.214","0.005","102.681","0.005","95.862","0.005","1064.7","0.9","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","6'-amino-5-fluoro-2-oxo-3'-propyl-2'H-spiro [indoline-3,4'-pyrano[2,3-c]pyrazole]-5'-carboxylate","","- C19 H20 F N5 O3 S -","- C19 H20 F N5 O3 S -","- C38 H40 F2 N10 O6 S2 -","2","1","","Sharma, Sakshi; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.","One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors","Acta Crystallographica Section B","2016","72","3","335","343","10.1107/S2052520616005060","","","0.71073","MoKα","","0.077","0.0537","","","0.1294","0.1469","","","","","","1.018","","","","has coordinates,has Fobs","183632","2020-10-21","18:00:00",""
"2107507","7.6155","0.0006","27.2024","0.0012","16.0187","0.0013","90","","98.988","0.008","90","","3277.7","0.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Methyl 6'-amino,5'-cyano-1-methyl-2-oxo-2'H-spiro [indoline-3,4'-pyrano[2,3-c]pyrazole]-3'-carboxylate","","- C68 H52 N20 O17 -","- C68 H54 N20 O17 -","- C136 H108 N40 O34 -","2","0.25","","Sharma, Sakshi; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.","One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors","Acta Crystallographica Section B","2016","72","3","335","343","10.1107/S2052520616005060","","","0.71073","MoKα","","0.0973","0.0517","","","0.1158","0.1386","","","","","","1.004","","","","has coordinates,has Fobs","194474","2020-10-21","18:00:00",""
"2107508","11.4422","0.00009","4.13054","0.00004","4.449","0.00005","90","","90","","90","","210.271","0.004","100","5","100","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50023","Synchrotron,monochromatic","","0.0115","0.0115","","0.0109","0.0109","","","","2.3","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107509","11.46438","0.0001","4.13865","0.00004","4.44651","0.00006","90","","90","","90","","210.974","0.004","200","5","200","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50023","Synchrotron,monochromatic","","0.0132","0.0132","","0.0124","0.0124","","","","2.41","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107510","11.48933","0.00012","4.14894","0.00005","4.44118","0.00007","90","","90","","90","","211.705","0.005","275","5","275","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50023","Synchrotron,monochromatic","","0.0209","0.0209","","0.0167","0.0167","","","","2.46","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107511","11.49417","0.00012","4.15096","0.00005","4.44175","0.00007","90","","90","","90","","211.924","0.005","300","5","300","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0183","0.0183","","0.0152","0.0152","","","","1.59","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107512","11.51746","0.00014","4.16192","0.00006","4.43267","0.00008","90","","90","","90","","212.479","0.006","370","5","370","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50023","Synchrotron,monochromatic","","0.0154","0.0154","","0.012","0.012","","","","2.76","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107513","11.51965","0.00014","4.16265","0.00006","4.43427","0.00008","90","","90","","90","","212.633","0.006","380","5","380","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0171","0.0171","","0.0126","0.0126","","","","1.65","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107514","11.54547","0.00015","4.17619","0.00006","4.42402","0.00009","90","","90","","90","","213.309","0.006","465","5","465","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0244","0.0244","","0.0155","0.0155","","","","1.68","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107515","11.57949","0.00014","4.19611","0.00005","4.40769","0.00008","90","","90","","90","","214.164","0.005","560","5","560","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0278","0.0278","","0.015","0.015","","","","1.64","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107516","11.62","0.00013","4.22357","0.00006","4.38333","0.00007","90","","90","","90","","215.125","0.005","655","5","655","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0348","0.0342","","0.015","0.0148","","","","1.75","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107517","11.64398","0.00013","4.24224","0.00005","4.36522","0.00007","90","","90","","90","","215.627","0.005","705","5","705","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0314","0.0307","","0.0132","0.0128","","","","1.81","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107518","11.67175","0.00014","4.26761","0.00006","4.33976","0.00007","90","","90","","90","","216.166","0.005","755","5","755","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0417","0.0381","","0.0146","0.014","","","","1.99","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107519","11.70577","0.00016","4.30722","0.00016","4.29911","0.00016","90","","90","","90","","216.758","0.012","805","5","805","5","","","","","","","","2","P n m a","-P 2ac 2n","62","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.5","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.058","0.0454","","0.0158","0.0156","","","","2.26","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107520","4.29978","0.00008","11.71878","0.00017","4.31479","0.00008","90","","90","","90","","217.414","0.007","855","5","855","5","","","","","","","","2","C m c m","-C 2c 2","63","Tin Selenide","","","- Se Sn0.9816 -","- Se Sn0.9816 -","- Se4 Sn3.9264 -","4","0.25","GW5043","Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo","Crystal structure and phase transition of thermoelectric SnSe","Acta Crystallographica Section B","2016","72","3","310","316","10.1107/S2052520616003334","powder diffraction","x-ray","0.50021","Synchrotron,monochromatic","","0.0315","0.0245","","0.0124","0.0122","","","","2.32","","","","","","","has coordinates,has Fobs","183633","2020-10-21","18:00:00",""
"2107521","3.8992","0.0004","3.8992","0.0004","4.1499","0.0006","90","","90","","90","","63.094","0.013","298","","298","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","BP5087","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0363","","","","0.0431","","","","","","1.751","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107522","3.9043","0.0004","3.9043","0.0004","4.1407","0.0005","90","","90","","90","","63.119","0.012","373","","373","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0385","","","","0.0432","","","","","","1.738","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107523","3.9117","0.0004","3.9117","0.0004","4.1243","0.0006","90","","90","","90","","63.108","0.013","473","","473","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0461","","","","0.0501","","","","","","1.784","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107524","3.9211","0.0005","3.9211","0.0005","4.1025","0.0007","90","","90","","90","","63.076","0.016","573","","573","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0436","","","","0.0465","","","","","","1.759","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107525","3.9339","0.0009","3.9339","0.0009","4.0683","0.0012","90","","90","","90","","62.96","0.03","673","","673","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0484","","","","0.0493","","","","","","1.793","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107526","3.9435","0.0007","3.9435","0.0007","4.0401","0.001","90","","90","","90","","62.83","0.02","723","","723","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0463","","","","0.0474","","","","","","1.697","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107527","3.9474","0.0008","3.9474","0.0008","4.0263","0.001","90","","90","","90","","62.74","0.02","743","","743","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0471","","","","0.0556","","","","","","1.645","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107528","3.9503","0.0009","3.9503","0.0009","4.0161","0.0012","90","","90","","90","","62.67","0.03","753","","753","","","","","","","","","3","P 4 m m","P 4 -2","99","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.125","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.049","","","","0.055","","","","","","1.695","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107529","3.9637","0.0007","3.9637","0.0007","3.9637","0.0007","90","","90","","90","","62.273","0.019","758","","758","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0375","","","","0.0327","","","","","","1.5196","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107530","3.9639","0.0008","3.9639","0.0008","3.9639","0.0008","90","","90","","90","","62.28","0.02","763","","763","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0332","","","","0.0302","","","","","","1.5876","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107531","3.9646","0.0009","3.9646","0.0009","3.9646","0.0009","90","","90","","90","","62.32","0.02","773","","773","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.036","","","","0.0317","","","","","","1.6135","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107532","3.9674","0.0008","3.9674","0.0008","3.9674","0.0008","90","","90","","90","","62.45","0.02","823","","823","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0394","","","","0.0335","","","","","","1.5741","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107533","3.9702","0.0009","3.9702","0.0009","3.9702","0.0009","90","","90","","90","","62.58","0.02","873","","873","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.041","","","","0.0357","","","","","","1.5235","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107534","3.9734","0.0009","3.9734","0.0009","3.9734","0.0009","90","","90","","90","","62.73","0.02","923","","923","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Pb Ti -","- O3 Pb Ti -","- O3 Pb Ti -","1","0.0208333","","Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu","High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases","Acta Crystallographica Section B","2016","72","3","381","388","10.1107/S2052520616005114","","","0.71069","MoKα","","","0.0571","","","","0.0504","","","","","","1.6498","","","","has coordinates,has Fobs","183115","2020-10-21","18:00:00",""
"2107535","11.7955","0.0011","4.768","0.0004","16.1261","0.0014","90","","99.354","0.007","90","","894.89","0.14","100","2","100.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C52 H24 N8 O4 -","2","0.5","BI5048","Teteruk, Jaroslav L.; Glinnemann, Jürgen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.","Local structure in the disordered solid solution of <i>cis</i>- and <i>trans</i>-perinones","Acta Crystallographica Section B","2016","72","3","416","433","10.1107/S2052520616004972","","","1.54186","CuKα","","0.1137","0.0838","","","0.2143","0.2463","","","","","","1.094","","","","has coordinates,has disorder,has Fobs","183116","2020-10-21","18:00:00",""
"2107536","11.808","0.003","4.8032","0.001","16.246","0.004","90","","99.002","0.009","90","","910.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","perinone","","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C52 H24 N8 O4 -","2","0.5","BI5048","Teteruk, Jaroslav L.; Glinnemann, Jürgen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.","Local structure in the disordered solid solution of <i>cis</i>- and <i>trans</i>-perinones","Acta Crystallographica Section B","2016","72","3","416","433","10.1107/S2052520616004972","","","1.54178","CuKα","","0.0649","0.0478","","","0.118","0.1278","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","183116","2020-10-21","18:00:00",""
"2107537","11.798","0.0016","4.8049","0.0006","16.239","0.002","90","","99.021","0.002","90","","909.2","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Vat Red 14","","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C52 H24 N8 O4 -","2","0.5","BI5048","Teteruk, Jaroslav L.; Glinnemann, Jürgen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.","Local structure in the disordered solid solution of <i>cis</i>- and <i>trans</i>-perinones","Acta Crystallographica Section B","2016","72","3","416","433","10.1107/S2052520616004972","","","0.71073","MoKα","","0.1361","0.0675","","","0.1374","0.1751","","","","","","1.148","","","","has coordinates,has disorder","183116","2020-10-21","18:00:00",""
"2107538","7.6231","0.0004","7.6231","0.0004","32.358","0.003","90","","90","","90","","1880.4","0.2","309","","309","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","Indium Sulphide","","","- In31.14 S48 -","- In31.144 S48 -","- In31.144 S48 -","1","0.03125","YB5011","Pistor, Paul; Merino Álvarez, Jose M.; León, Máximo; di Michiel, Marco; Schorr, Susan; Klenk, Reiner; Lehmann, Sebastian","Structure reinvestigation of α-, β- and γ-In~2~S~3~","Acta Crystallographica Section B","2016","72","3","410","415","10.1107/S2052520616007058","powder diffraction","","0.14276","synchrotron","","","","","","","","","0.013751","3.2326","","","","","","","has coordinates,has Fobs","183117","2020-10-21","18:00:00",""
"2107539","10.8315","0.0002","10.8315","0.0002","10.8315","0.0002","90","","90","","90","","1270.77","0.04","749","","749","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Indium Sulphide","","","- In20.77 S32 -","- In20.768 S32 -","- In20.768 S32 -","1","0.00520833","YB5011","Pistor, Paul; Merino Álvarez, Jose M.; León, Máximo; di Michiel, Marco; Schorr, Susan; Klenk, Reiner; Lehmann, Sebastian","Structure reinvestigation of α-, β- and γ-In~2~S~3~","Acta Crystallographica Section B","2016","72","3","410","415","10.1107/S2052520616007058","powder diffraction","","0.14276","synchrotron","","","","","","","","","0.016898","2.8036","","","","","","","has coordinates,has Fobs","183117","2020-10-21","18:00:00",""
"2107540","3.86564","0.00014","3.86564","0.00014","9.1569","0.0005","90","","90","","120","","118.501","0.009","1099","","1099","","","","","","","","","2","P -3 m 1","-P 3 2""","164","Indium Sulphide","","","- In1.95 S3 -","- In1.946 S3 -","- In1.946 S3 -","1","0.0833333","YB5011","Pistor, Paul; Merino Álvarez, Jose M.; León, Máximo; di Michiel, Marco; Schorr, Susan; Klenk, Reiner; Lehmann, Sebastian","Structure reinvestigation of α-, β- and γ-In~2~S~3~","Acta Crystallographica Section B","2016","72","3","410","415","10.1107/S2052520616007058","powder diffraction","","0.14276","synchrotron","","","","","","","","","0.027529","3.302","","","","","","","has coordinates,has Fobs","183117","2020-10-21","18:00:00",""
"2107541","8.4502","0.0004","12.1807","0.0005","10.3745","0.0004","90","","105.125","0.004","90","","1030.85","0.08","298","2","298","","100","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","XK5029","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.078","0.0475","","","0.0755","0.0938","","","","","","1.039","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107542","8.479","0.013","12.163","0.002","10.311","0.008","90","","105.08","0.13","90","","1026.8","1.9","298","2","298","","100","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0794","0.0609","","","0.1463","0.1666","","","","","","1.085","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107543","8.392","0.002","11.9978","0.0002","10.225","0.003","90","","105.16","0.03","90","","993.7","0.4","293","2","293","2","500000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0213","0.0174","","","0.0367","0.0381","","","","","","1.111","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107544","8.295","0.008","11.7449","0.0008","10.028","0.009","90","","105.04","0.12","90","","943.5","1.4","293","2","293","2","1710000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0709","0.0609","","","0.1427","0.1559","","","","","","1.095","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107545","8.19","0.003","11.534","0.0003","9.868","0.003","90","","105.27","0.04","90","","899.3","0.5","293","2","293","2","3220000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0252","0.0197","","","0.0378","0.0392","","","","","","1.072","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107546","8.109","0.002","11.3526","0.0002","9.743","0.002","90","","105.22","0.03","90","","865.5","0.3","293","2","293","2","4650000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.023","0.0196","","","0.0385","0.0398","","","","","","1.119","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107547","8.062","0.002","11.2548","0.0002","9.673","0.002","90","","105.24","0.03","90","","846.8","0.3","293","2","293","2","5520000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0206","0.0175","","","0.039","0.0404","","","","","","1.047","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107548","7.972","0.002","11.07662","0.00019","9.548","0.002","90","","105.3","0.03","90","","813.2","0.3","293","2","293","2","7920000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0216","0.0184","","","0.0386","0.0395","","","","","","1.101","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107549","7.933","0.002","11.0001","0.0002","9.493","0.002","90","","105.31","0.03","90","","799","0.3","293","2","293","2","8960000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0241","0.0197","","","0.043","0.0447","","","","","","1.066","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107550","7.884","0.003","10.9566","0.0003","9.442","0.003","90","","105.62","0.04","90","","785.5","0.4","293","2","293","2","10340000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.021","0.0162","","","0.0374","0.0403","","","","","","1.12","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107551","7.818","0.01","10.9711","0.0012","9.364","0.01","90","","106.24","0.14","90","","771.1","1.4","293","2","293","2","11780000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0247","0.0191","","","0.0375","0.0409","","","","","","1.072","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107552","7.74","0.019","11.002","0.002","9.32","0.02","90","","106.6","0.3","90","","761","3","293","2","293","2","12710000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0425","0.0291","","","0.057","0.0638","","","","","","1.096","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107553","7.75","0.03","10.971","0.004","9.32","0.03","90","","105.9","0.4","90","","762","4","293","2","293","2","13560000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0964","0.0692","","","0.1635","0.1886","","","","","","1.091","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107554","9.3451","0.0004","12.6701","0.0005","9.0724","0.0004","90","","92.424","0.004","90","","1073.24","0.08","293","2","293","2","100","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0445","0.0332","","","0.0601","0.0673","","","","","","1.026","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107555","9.3358","0.0005","12.6654","0.0014","9.0617","0.0015","90","","92.354","0.007","90","","1070.6","0.2","293","2","293","2","100","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0538","0.0315","","","0.0522","0.0587","","","","","","1.096","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107556","9.1483","0.0003","12.4808","0.0008","8.9285","0.0009","90","","92.806","0.004","90","","1018.22","0.13","293","2","293","2","830000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0454","0.0304","","","0.059","0.0636","","","","","","1.092","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107557","9.0373","0.0004","12.3612","0.001","8.8401","0.0011","90","","93.133","0.006","90","","986.07","0.15","293","2","293","2","1410000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0459","0.0301","","","0.058","0.0633","","","","","","1.101","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107558","8.8358","0.0002","12.1339","0.0006","8.663","0.0006","90","","93.684","0.003","90","","926.86","0.08","293","2","293","2","3090000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0374","0.0273","","","0.0545","0.0581","","","","","","1.105","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107559","8.7266","0.0002","12.0004","0.0006","8.552","0.0006","90","","94.034","0.004","90","","893.37","0.08","293","2","293","2","4350000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0367","0.0267","","","0.0529","0.0564","","","","","","1.062","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107560","8.634","0.0002","11.8759","0.0007","8.4516","0.0008","90","","94.371","0.004","90","","864.08","0.1","293","2","293","2","5750000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0365","0.0269","","","0.0604","0.0637","","","","","","1.106","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107561","8.62696","0.00019","11.8642","0.0006","8.4365","0.0006","90","","94.402","0.003","90","","860.95","0.08","293","2","293","2","6050000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.038","0.0292","","","0.0632","0.0664","","","","","","1.125","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107562","8.5993","0.0002","11.8196","0.0006","8.4004","0.0006","90","","94.507","0.003","90","","851.18","0.08","293","2","293","2","6540000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0383","0.0291","","","0.0627","0.0674","","","","","","1.067","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107563","8.5935","0.0002","11.8028","0.0006","8.3867","0.0006","90","","94.545","0.003","90","","847.97","0.08","293","2","293","2","6810000","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0489","0.0288","","","0.0642","0.0716","","","","","","1.107","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107564","12.4719","0.0006","11.7861","0.0008","18.2203","0.0014","90","","108.659","0.007","90","","2537.5","0.3","293","2","293","2","6870000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1331","0.0695","","","0.1332","0.1661","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","211332","2020-10-21","18:00:00",""
"2107565","12.4621","0.0007","11.7356","0.0008","18.1595","0.0015","90","","108.791","0.007","90","","2514.3","0.3","293","2","293","2","7140000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1514","0.1102","","","0.2821","0.3234","","","","","","1.166","","","","has coordinates,has disorder,has Fobs","183118","2020-10-21","18:00:00",""
"2107566","12.4107","0.0005","11.6668","0.0007","18.0201","0.0013","90","","108.898","0.006","90","","2468.5","0.3","293","2","293","2","8040000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1542","0.1121","","","0.2827","0.327","","","","","","1.183","","","","has coordinates,has disorder,has Fobs","183118","2020-10-21","18:00:00",""
"2107567","12.3419","0.0006","11.5743","0.0007","17.8001","0.0013","90","","108.924","0.006","90","","2405.3","0.3","293","2","293","2","9740000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1477","0.1171","","","0.2922","0.3269","","","","","","1.25","","","","has coordinates,has disorder,has Fobs","183118","2020-10-21","18:00:00",""
"2107568","12.2228","0.0007","11.4444","0.0009","17.6137","0.0016","90","","108.705","0.008","90","","2333.7","0.3","293","2","293","2","11980000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C72 H144 Cl24 O12 Pd12 S24 -","12","3","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1547","0.0695","","","0.1307","0.1734","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","183118","2020-10-21","18:00:00",""
"2107569","7.02123","0.00016","11.402","0.0003","13.3817","0.0003","90","","96.785","0.002","90","","1063.78","0.04","293","2","293","2","100","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0592","0.0373","","","0.0737","0.0839","","","","","","1.049","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107570","7.0336","0.0007","11.384","0.012","13.4002","0.0014","90","","96.765","0.009","90","","1065.5","1.1","293","2","293","2","100","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0974","0.051","","","0.086","0.0991","","","","","","1.165","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107571","6.8903","0.0006","11.047","0.01","13.0243","0.0011","90","","97.505","0.008","90","","982.9","0.9","293","2","293","2","1160000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.088","0.0493","","","0.0931","0.1067","","","","","","1.098","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107572","6.7997","0.0005","10.861","0.009","12.8446","0.0008","90","","97.677","0.006","90","","940.1","0.8","293","2","293","2","1910000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.1053","0.0602","","","0.1088","0.1269","","","","","","1.129","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107573","6.7233","0.0004","10.696","0.005","12.6919","0.0008","90","","97.735","0.005","90","","904.4","0.4","293","2","293","2","3070000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0599","0.0379","","","0.0697","0.0763","","","","","","1.077","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107574","6.6257","0.0003","10.477","0.004","12.5074","0.0005","90","","97.701","0.004","90","","860.4","0.3","293","2","293","2","5240000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0519","0.0351","","","0.0651","0.0702","","","","","","1.087","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107575","6.5492","0.0003","10.261","0.004","12.3694","0.0005","90","","97.693","0.004","90","","823.8","0.3","293","2","293","2","7410000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0549","0.0367","","","0.0823","0.0909","","","","","","1.097","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107576","6.4761","0.0003","10.113","0.004","12.2352","0.0005","90","","97.648","0.004","90","","794.2","0.3","293","2","293","2","9860000","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0498","0.0358","","","0.09","0.0985","","","","","","1.039","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107577","8.418","0.0017","12.086","0.002","10.284","0.002","90","","105.23","0.03","90","","1009.5","0.4","90","2","90","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0195","0.0184","","","0.0444","0.045","","","","","","1.088","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107578","8.444","0.0017","12.15","0.002","10.356","0.002","90","","105.16","0.03","90","","1025.5","0.4","240","2","240","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.022","0.0188","","","0.0484","0.0495","","","","","","1.03","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107579","8.452","0.0009","12.1793","0.0014","10.3752","0.0011","90","","105.126","0.002","90","","1031","0.2","290","2","290","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0225","0.0197","","","0.046","0.0474","","","","","","1.051","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107580","8.5114","0.0017","12.259","0.003","10.447","0.002","90","","105.32","0.03","90","","1051.3","0.4","390","2","390","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0303","0.0261","","","0.0608","0.0629","","","","","","1.082","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107581","9.33953","0.00019","12.6686","0.0002","9.07081","0.00019","90","","92.3136","0.0018","90","","1072.37","0.04","290","0.1","290","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0266","0.0226","","","0.0552","0.0576","","","","","","1.03","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107582","9.3369","0.0002","12.6686","0.0003","9.0672","0.0002","90","","92.319","0.002","90","","1071.64","0.04","280","0.1","280","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0261","0.0221","","","0.0536","0.0565","","","","","","1.037","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107583","9.33259","0.00018","12.6698","0.0002","9.0641","0.00017","90","","92.3369","0.0017","90","","1070.87","0.03","270.01","0.1","270.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0274","0.0234","","","0.0556","0.0577","","","","","","1.061","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107584","9.32836","0.00016","12.667","0.0002","9.06026","0.00016","90","","92.373","0.0016","90","","1069.66","0.03","260","0.1","260","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0281","0.0243","","","0.0594","0.0619","","","","","","1.063","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107585","9.32986","0.00018","12.6697","0.0002","9.0599","0.00018","90","","92.3374","0.0017","90","","1070.05","0.03","260.01","0.1","260.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.028","0.0236","","","0.057","0.0599","","","","","","1.099","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107586","9.31919","0.00018","12.6638","0.0002","9.05327","0.00017","90","","92.3688","0.0017","90","","1067.52","0.03","240","0.1","240","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0271","0.0234","","","0.0575","0.0599","","","","","","1.088","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107587","9.319","0.0006","12.6665","0.0008","9.0468","0.0006","90","","92.379","0.006","90","","1066.96","0.12","230","0.1","230","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0292","0.0251","","","0.0627","0.0658","","","","","","1.022","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107588","9.3118","0.0003","12.6639","0.0004","9.0463","0.0003","90","","92.402","0.003","90","","1065.84","0.06","220","0.1","220","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0279","0.0247","","","0.0614","0.0635","","","","","","1.039","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107589","9.30755","0.00018","12.6617","0.0002","9.04501","0.00018","90","","92.4045","0.0018","90","","1065.01","0.03","210","0.1","210","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0273","0.0243","","","0.0601","0.062","","","","","","1.081","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107590","9.3016","0.0002","12.6567","0.0003","9.0416","0.0002","90","","92.401","0.002","90","","1063.51","0.04","200","0.1","200","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0262","0.0227","","","0.0555","0.0574","","","","","","1.04","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107591","9.2988","0.0003","12.6607","0.0004","9.0373","0.0003","90","","92.434","0.003","90","","1063","0.06","190","0.1","190","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0274","0.0242","","","0.0595","0.0621","","","","","","1.067","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107592","9.294","0.0003","12.6577","0.0004","9.0341","0.0003","90","","92.469","0.003","90","","1061.79","0.06","180","0.1","180","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0272","0.0236","","","0.0574","0.0596","","","","","","1.078","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107593","9.2959","0.0002","12.6555","0.0003","9.0333","0.0002","90","","92.464","0.002","90","","1061.73","0.04","170","0.1","170","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0263","0.0226","","","0.0554","0.0574","","","","","","1.06","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107594","9.2925","0.0002","12.654","0.0003","9.0308","0.0002","90","","92.474","0.002","90","","1060.92","0.04","160","0.1","160","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0271","0.0237","","","0.0578","0.0596","","","","","","1.052","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107595","9.28752","0.00019","12.6574","0.0003","9.02963","0.00018","90","","92.466","0.0018","90","","1060.5","0.04","150.01","0.1","150.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0257","0.0218","","","0.0535","0.0553","","","","","","1.03","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107596","9.2825","0.0002","12.6543","0.0003","9.027","0.0002","90","","92.466","0.002","90","","1059.36","0.04","140.01","0.1","140.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0263","0.0226","","","0.0556","0.0575","","","","","","1.036","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107597","9.2825","0.0002","12.6537","0.0003","9.02394","0.00019","90","","92.4988","0.0019","90","","1058.93","0.04","130","0.1","130","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0254","0.0215","","","0.0505","0.0521","","","","","","1.045","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107598","9.2826","0.0002","12.6502","0.0003","9.0188","0.0002","90","","92.499","0.002","90","","1058.04","0.04","120","0.1","120","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0255","0.0221","","","0.051","0.0527","","","","","","1.059","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107599","9.28172","0.00019","12.6461","0.0002","9.01718","0.00018","90","","92.5053","0.0018","90","","1057.4","0.03","110","0.11","110","0.11","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0263","0.0227","","","0.0544","0.0564","","","","","","1.028","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107600","9.2773","0.0002","12.6455","0.0003","9.0171","0.0002","90","","92.483","0.002","90","","1056.86","0.04","99.98","0.11","99.98","0.11","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0269","0.023","","","0.0566","0.059","","","","","","1.043","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107601","9.2738","0.0002","12.6428","0.0003","9.0144","0.0002","90","","92.47","0.002","90","","1055.93","0.04","89.9","0.3","89.9","0.3","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0276","0.0239","","","0.0582","0.0603","","","","","","1.037","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107602","9.3857","0.0003","12.7073","0.0004","9.0665","0.0003","90","","92.194","0.003","90","","1080.54","0.06","290","0.1","290","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0343","0.0282","","","0.0696","0.0739","","","","","","1.062","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107603","9.4049","0.0003","12.7226","0.0004","9.0743","0.0003","90","","92.152","0.003","90","","1085.02","0.06","309.99","0.1","309.99","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0347","0.0282","","","0.0681","0.0719","","","","","","1.057","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107604","9.4161","0.0003","12.7255","0.0004","9.0843","0.0003","90","","92.068","0.003","90","","1087.81","0.06","330.01","0.1","330.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0377","0.0297","","","0.077","0.082","","","","","","1.067","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107605","9.428","0.0002","12.7377","0.0003","9.0927","0.0002","90","","91.994","0.002","90","","1091.29","0.04","350.01","0.1","350.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0404","0.0321","","","0.0795","0.0858","","","","","","1.044","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107606","9.4503","0.0003","12.748","0.0004","9.1023","0.0003","90","","91.926","0.003","90","","1095.96","0.06","370","0.1","370","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0408","0.0313","","","0.0758","0.0824","","","","","","1.041","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107607","9.4658","0.0003","12.7447","0.0004","9.1115","0.0003","90","","91.912","0.003","90","","1098.59","0.06","390","0.1","390","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0427","0.0324","","","0.0784","0.0854","","","","","","1.058","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107608","9.4832","0.0004","12.7407","0.0005","9.1205","0.0004","90","","91.892","0.004","90","","1101.36","0.08","410","0.1","410","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0439","0.0319","","","0.076","0.0837","","","","","","1.047","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107609","9.5005","0.0004","12.7399","0.0005","9.1283","0.0003","90","","91.889","0.003","90","","1104.25","0.07","430","0.1","430","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0456","0.0336","","","0.0799","0.0879","","","","","","1.059","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107610","9.5132","0.0004","12.7475","0.0005","9.1351","0.0004","90","","91.838","0.004","90","","1107.24","0.08","450","0.1","450","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0504","0.0342","","","0.0817","0.0922","","","","","","1.038","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107611","9.5273","0.0006","12.7522","0.0007","9.1401","0.0005","90","","91.801","0.006","90","","1109.92","0.11","470","0.1","470","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0551","0.0366","","","0.0855","0.0974","","","","","","1.016","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107612","9.5075","0.0006","12.74","0.0006","9.1388","0.0004","90","","91.892","0.005","90","","1106.34","0.1","470.01","0.1","470.01","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.063","0.039","","","0.0908","0.1062","","","","","","1.024","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107613","7.0235","0.0003","11.4057","0.0005","13.3987","0.0006","90","","96.708","0.004","90","","1065.99","0.08","290","0.1","290","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.5418","CuKα","","0.0231","0.0225","","","0.0589","0.0593","","","","","","1.084","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107614","7.0116","0.0002","11.3717","0.0003","13.3708","0.0004","90","","96.705","0.003","90","","1058.81","0.05","242","4","242","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0225","0.0218","","","0.0563","0.0569","","","","","","1.11","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107615","7.001","0.0002","11.3406","0.0004","13.3463","0.0004","90","","96.705","0.003","90","","1052.39","0.06","192","4","192","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0211","0.0205","","","0.0524","0.0528","","","","","","1.131","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107616","6.988","0.0002","11.3115","0.0004","13.3234","0.0004","90","","96.682","0.003","90","","1045.99","0.06","142","4","142","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.5418","CuKα","","0.0222","0.0218","","","0.0566","0.0567","","","","","","1.146","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107617","6.977","0.0002","11.2898","0.0003","13.3041","0.0004","90","","96.687","0.003","90","","1040.82","0.05","99","13","99","13","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","1.54184","CuKα","","0.0195","0.019","","","0.0494","0.0498","","","","","","1.101","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107618","7.0391","0.0003","11.4914","0.0005","13.4616","0.0005","90","","96.676","0.004","90","","1081.51","0.08","335","8","335","8","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0266","0.0256","","","0.0676","0.0683","","","","","","1.09","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107619","7.0534","0.0003","11.5465","0.0005","13.4903","0.0006","90","","96.648","0.004","90","","1091.29","0.08","388","4","388","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0261","0.0249","","","0.0655","0.0665","","","","","","1.059","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107620","7.0638","0.0009","11.6103","0.0014","13.5208","0.0015","90","","96.459","0.011","90","","1101.8","0.2","438","4","438","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0397","0.0366","","","0.0999","0.1032","","","","","","1.056","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107621","7.0749","0.0006","11.6762","0.0009","13.5923","0.0012","90","","96.32","0.008","90","","1116.01","0.16","488","4","488","4","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 Cl2 O Pd S2 -","- C6 H12 Cl2 O Pd S2 -","- C24 H48 Cl8 O4 Pd4 S8 -","4","1","","Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.","High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex","Acta Crystallographica Section B","2016","72","3","357","371","10.1107/S2052520616007435","","","0.71073","MoKα","","0.0501","0.0419","","","0.1121","0.1202","","","","","","1.066","","","","has coordinates,has Fobs","183118","2020-10-21","18:00:00",""
"2107622","14.648","0.0009","12.4006","0.001","16.6062","0.001","90","","90","","90","","3016.4","0.4","296","2","296.15","","300000","16","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","BM5080","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1068","0.0621","","","0.1333","0.1504","","","","","","1.069","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107623","14.3847","0.0006","12.2888","0.0006","16.6029","0.0007","90","","90","","90","","2934.9","0.2","296","2","296.15","","700000","2","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.0883","0.0514","","","0.1171","0.1324","","","","","","1.04","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107624","14.1985","0.0009","12.0745","0.0009","16.5616","0.0011","90","","90","","90","","2839.3","0.3","296","2","296.15","","1670000","19","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1032","0.0631","","","0.1699","0.1927","","","","","","1.044","","","","has coordinates","183119","2020-10-21","18:00:00",""
"2107625","14.15","0.002","11.86","0.002","16.574","0.002","90","","90","","90","","2781.4","0.7","296","2","296.15","","2480000","12","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1605","0.0892","","","0.2134","0.2518","","","","","","1.063","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107626","14.138","0.003","11.686","0.003","16.583","0.003","90","","90","","90","","2739.8","1","296","2","296.15","","3170000","11","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1795","0.1053","","","0.2112","0.2482","","","","","","1.077","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107627","14.14","0.005","11.319","0.005","16.6","0.006","90","","90","","90","","2656.8","1.8","296","2","296.15","","4310000","16","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C15 H14 Mn N2 O6 -","- C15 H14 Mn N2 O6 -","- C120 H112 Mn8 N16 O48 -","8","1","","Madsen, Solveig R.; Moggach, Stephen A.; Overgaard, Jacob; Brummerstedt Iversen, Bo","Anisotropic compressibility of the coordination polymer emim[Mn(btc)]","Acta Crystallographica Section B","2016","72","3","389","394","10.1107/S2052520616005515","","","0.71073","MoKα","","0.1345","0.1022","","","0.2756","0.2986","","","","","","1.289","","","","has coordinates,has Fobs","183119","2020-10-21","18:00:00",""
"2107628","5.3869","0.0005","5.3874","0.0004","24.579","0.003","90","","90.01","0.01","90","","713.32","0.12","","","293","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","bismuth strontium copper oxide","","","- Bi2.27 Cu O6.18 Sr1.73 -","- Bi2.27 Cu O6.246 Sr1.73 -","- Bi9.08 Cu4 O24.984 Sr6.92 -","4","0.5","BP5088","Mironov, Andrei V.; Petříček, Vaclav; Khasanova, Nellie R.; Antipov, Evgeny V.","New insight on bismuth cuprates with incommensurate modulated structures","Acta Crystallographica Section B","2016","72","3","395","403","10.1107/S2052520616005643","","","0.71069","MoKα","","0.0407","0.0407","","","0.0518","0.0518","","","","3.78","3.78","3.78","","","","has coordinates,has Fobs","183120","2020-10-21","18:00:00",""
"2107629","8.4283","0.0001","14.5984","0.0001","15.7057","0.0001","90","","90","","89.9943","0.0003","1932.42","0.03","95","","95","","","","","","","","","5","P 1 21 1 (c,2*a+c,b)","P 2yb (-1/2*x+z,1/2*x,y)","4","","","","- C12 H30 Co N11 O9 -","- C12 H30 Co N11.0006 O9 -","- C48 H120 Co4 N44.0024 O36 -","4","","DK5043","Dey, Somnath; Schönleber, Andreas; Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander; Larsen, Finn Krebs","The <i>Z</i>' = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate governed by C—H···O hydrogen bonds","Acta Crystallographica Section B","2016","72","3","372","380","10.1107/S2052520616005503","","x-ray","0.50917","synchrotron","","0.1519","0.0493","","","0.0595","0.0662","","","","2.11","2.11","1.32","","","","has coordinates,has Fobs","183121","2020-10-21","18:00:00",""
"2107630","8.2451","0.0008","6.5202","0.0006","8.8214","0.0008","90","","96.509","0.003","90","","471.18","0.08","100","2","100","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- C11 H19 N -","- C11 H19 N -","- C22 H38 N2 -","2","0.5","GP5081","Mohamed, Sharmarke; Karothu, Durga Prasad; Naumov, Panče","Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts","Acta Crystallographica Section B","2016","72","4","551","561","10.1107/S2052520616006326","","","0.71073","MoKα","","0.081","0.0758","","","0.1456","0.1478","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","185006","2020-10-21","18:00:00",""
"2107631","6.6114","0.0003","20.4778","0.001","24.6057","0.0012","90","","90","","90","","3331.3","0.3","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H20 Cl N -","- C11 H20 Cl N -","- C132 H240 Cl12 N12 -","12","3","","Mohamed, Sharmarke; Karothu, Durga Prasad; Naumov, Panče","Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts","Acta Crystallographica Section B","2016","72","4","551","561","10.1107/S2052520616006326","","","1.54178","CuKα","","0.0512","0.0481","","","0.1145","0.1162","","","","","","1.06","","","","has coordinates,has Fobs","185006","2020-10-21","18:00:00",""
"2107632","20.275","0.0008","20.275","0.0008","5.0989","0.0002","90","","90","","90","","2096.03","0.14","296.2","0.2","296.2","0.2","","","","","","","","4","I 4/m","-I 4","87","","","","- C21 H27 Cl N2 -","- C21 H26 Cl N2 -","- C84 H104 Cl4 N8 -","4","0.25","","Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof","An insight into real and average structure from diffuse X-ray scattering ‒ a case study","Acta Crystallographica Section B","2016","72","4","571","583","10.1107/S2052520616005552","","x-ray","0.71073","MoKα","","0.0514","0.0411","","","0.1239","0.1561","","","","","","1.155","","","","has coordinates,has disorder,has Fobs","185007","2020-10-21","18:00:00",""
"2107633","20.275","0.0008","20.275","0.0008","5.0989","0.0002","90","","90","","90","","2096.03","0.14","296.2","0.2","296.2","0.2","","","","","","","","4","I 4/m","-I 4","87","","","","- C21 H27 Cl N2 -","- C21 H27 Cl N2 -","- C84 H108 Cl4 N8 -","4","0.25","","Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof","An insight into real and average structure from diffuse X-ray scattering ‒ a case study","Acta Crystallographica Section B","2016","72","4","571","583","10.1107/S2052520616005552","","x-ray","0.71073","MoKα","","0.0496","0.0395","","","0.1208","0.1535","","","","","","1.166","","","","has coordinates,has disorder,has Fobs","185007","2020-10-21","18:00:00",""
"2107634","19.924","0.01","19.924","0.01","5.088","0.003","90","","90","","90","","2019.8","1.9","100","0.2","100","0.2","","","","","","","","4","I 4/m","-I 4","87","","","","- C21 H27 Cl N2 -","- C21 H27 Cl N2 -","- C84 H108 Cl4 N8 -","4","0.25","","Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof","An insight into real and average structure from diffuse X-ray scattering ‒ a case study","Acta Crystallographica Section B","2016","72","4","571","583","10.1107/S2052520616005552","","x-ray","0.71073","MoKα","","0.048","0.04","","","0.1131","0.1318","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","185007","2020-10-21","18:00:00",""
"2107635","19.924","0.01","19.924","0.01","5.088","0.003","90","","90","","90","","2019.8","1.9","100","0.2","100","0.2","","","","","","","","4","I 4/m","-I 4","87","","","","- C21 H27 Cl N2 -","- C21 H27 Cl N2 -","- C84 H108 Cl4 N8 -","4","0.25","","Chodkiewicz, Michał Leszek; Makal, Anna; Gajda, Roman; Vidovic, Dragoslav; Woźniak, Krzysztof","An insight into real and average structure from diffuse X-ray scattering ‒ a case study","Acta Crystallographica Section B","2016","72","4","571","583","10.1107/S2052520616005552","","x-ray","0.71073","MoKα","","0.0454","0.0378","","","0.1084","0.1276","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","185007","2020-10-21","18:00:00",""
"2107636","9.2196","0.0006","8.9077","0.0006","8.83","0.0006","90","","108.69","0.007","90","","686.93","0.08","303","2","303","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H15 As2 N3 O10 -","- C6 H15 As2 N3 O10 -","- C12 H30 As4 N6 O20 -","2","1","GW5042","Tyagi, Nidhi; Sinha, Nidhi; Yadav, Harsh; Kumar, Binay","Growth, morphology, structure and characterization of <small>L</small>-histidinium dihydrogen arsenate orthoarsenic acid single crystal","Acta Crystallographica Section B","2016","72","4","593","601","10.1107/S2052520616007629","","","0.71073","MoKα","","0.0716","0.0689","","","0.1969","0.2026","","","","","","1.121","","","","has coordinates,has Fobs","184760","2020-10-21","18:00:00",""
"2107637","9.6664","0.0009","9.6664","0.0009","2.8645","0.0003","90","","90","","90","","267.66","0.05","293","","293","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","indium molybdate","indium tetramolybdenum hexoxide","","- In Mo4 O6 -","- In Mo4 O6 -","- In2 Mo8 O12 -","2","0.125","DK5041","Schultz, Peter; Simon, Arndt; Oeckler, Oliver","Modulated crystal structure of InMo~4~O~6~","Acta Crystallographica Section B","2016","72","4","642","649","10.1107/S205252061600874X","","x-ray","0.71069","MoKα","","0.0456","0.0389","","","0.0739","0.076","","","","3.85","3.85","3.66","","","","has coordinates","184761","2020-10-21","18:00:00",""
"2107638","12.9577","0.0005","13.0369","0.0004","16.3908","0.0005","90","","90","","90","","2768.87","0.16","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","ethyl ester of glycyrrhetinic acid","ethyl-3/b-hydroxy-11-oxoolean-12-en-30-oate","","- C32 H50 O4 -","- C32 H50 O4 -","- C128 H200 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Szczołko, Wojciech; Gdaniec, Maria; Tykarska, Ewa","Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules","Acta Crystallographica Section B","2016","72","4","584","592","10.1107/S2052520616008180","","","0.71073","MoKα","","0.0631","0.0427","","","0.0697","0.0749","","","","","","0.923","","","","has coordinates,has Fobs","184762","2020-10-21","18:00:00",""
"2107639","11.7789","0.0002","13.0812","0.0003","18.7845","0.0004","90","","90","","90","","2894.36","0.1","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","isopropyl ester of glycyrrhetinic acid","isopropyl-3/b-hydroxy-11-oxoolean-12-en-30-oate","","- C33 H52 O4 -","- C33 H52 O4 -","- C132 H208 O16 -","4","1","","Langer, Dominik; Wicher, Barbara; Szczołko, Wojciech; Gdaniec, Maria; Tykarska, Ewa","Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules","Acta Crystallographica Section B","2016","72","4","584","592","10.1107/S2052520616008180","","","1.54184","CuKα","","0.0566","0.0526","","","0.139","0.1436","","","","","","1.076","","","","has coordinates,has Fobs","184762","2020-10-21","18:00:00",""
"2107640","12.87","0.0001","13.6972","0.0002","18.5682","0.0003","90","","90","","90","","3273.26","0.08","130","2","130","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-etylmorpholine ester of glycyrrhetinic acid","2-(morpholin-4-yl)ethyl-3/b-hydroxy-11-oxoolean-12-en-30-oate","","- C36 H57 N O5 -","- C36 H57 N O5 -","- C144 H228 N4 O20 -","4","1","","Langer, Dominik; Wicher, Barbara; Szczołko, Wojciech; Gdaniec, Maria; Tykarska, Ewa","Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules","Acta Crystallographica Section B","2016","72","4","584","592","10.1107/S2052520616008180","","","1.54178","CuKα","","0.0406","0.0388","","","0.1075","0.1096","","","","","","1.042","","","","has coordinates,has Fobs","184762","2020-10-21","18:00:00",""
"2107952","3.8551","0.0003","3.8551","0.0003","11.6782","0.0008","90","","90","","90","","173.56","0.02","293","","293","","","","","","","","","6","P 4/m m m","-P 4 2","123","YBCO","","","- Al0.16 Ba2 Ca0.05 Cu2.84 O6.75 Y0.95 -","- Al0.156 Ba2 Ca0.052 Cu2.844 O6.74 Y0.948 -","- Al0.156 Ba2 Ca0.052 Cu2.844 O6.74 Y0.948 -","1","0.0625","YB5010","Pascale, Lise; Truccato, Marco; Operti, Lorenza; Agostino, Angelo","Effect of Al and Ca co-doping, in the presence of Te, in superconducting YBCO whiskers growth","Acta Crystallographica Section B","2016","72","5","702","708","10.1107/S2052520616009823","","","0.7107","MoKα","","0.0207","0.0207","","","0.0375","0.0375","","","","","","1.52","","","","has coordinates","186963","2020-10-21","18:00:00",""
"2107953","3.8526","0.0005","3.8526","0.0005","11.666","0.0015","90","","90","","90","","173.15","0.04","293","","293","","","","","","","","","6","P 4/m m m","-P 4 2","123","YBCO","","","- Al0.1 Ba2 Ca0.08 Cu2.9 O6.89 Y0.92 -","- Al0.101 Ba2 Ca0.077 Cu2.899 O6.88 Y0.923 -","- Al0.101 Ba2 Ca0.077 Cu2.899 O6.88 Y0.923 -","1","0.0625","","Pascale, Lise; Truccato, Marco; Operti, Lorenza; Agostino, Angelo","Effect of Al and Ca co-doping, in the presence of Te, in superconducting YBCO whiskers growth","Acta Crystallographica Section B","2016","72","5","702","708","10.1107/S2052520616009823","","","0.7107","MoKα","","0.0199","0.0199","","","0.0274","0.0274","","","","","","0.92","","","","has coordinates","186963","2020-10-21","18:00:00",""
"2107954","8.88375","0.00018","8.88375","0.00018","12.701","0.0003","90","","90","","90","","1002.38","0.04","293","","293","","","","","","","","","5","I 4 2 2","I 4 2","97","","","","- C H6 I3 N Pb -","- C H6 I3 N Pb -","- C4 H24 I12 N4 Pb4 -","4","0.25","DK5045","Arakcheeva, Alla; Chernyshov, Dmitry; Spina, Massimo; Forró, László; Horváth, Endre","CH~3~NH~3~PbI~3~: precise structural consequences of water absorption at ambient conditions","Acta Crystallographica Section B","2016","72","5","716","722","10.1107/S2052520616010428","","","0.68362","synchrotron","","0.0129","0.0118","","","0.0149","0.0153","","","","","","1.19","","","","has coordinates","186964","2020-10-21","18:00:00",""
"2107955","8.8829","0.0003","8.8829","0.0003","12.7008","0.0004","90","","90","","90","","1002.17","0.06","293","","293","","","","","","","","","6","P 42 21 2","P 4n 2n","94","","","","- C0.925 H5.55 I2.982 N0.925 O0.088 Pb -","- C0.924 H5.544 I2.98 N0.924 O0.088 Pb -","- C3.696 H22.176 I11.92 N3.696 O0.352 Pb4 -","4","0.5","DK5045","Arakcheeva, Alla; Chernyshov, Dmitry; Spina, Massimo; Forró, László; Horváth, Endre","CH~3~NH~3~PbI~3~: precise structural consequences of water absorption at ambient conditions","Acta Crystallographica Section B","2016","72","5","716","722","10.1107/S2052520616010428","","","0.68362","synchrotron","","0.0756","0.0411","","","0.058","0.0676","","","","","","1.52","","","","has coordinates,has Fobs","186964","2020-10-21","18:00:00",""
"2107956","8.9389","0.0005","9.7292","0.0007","16.065","0.0008","89.067","0.005","78.856","0.004","62.927","0.006","1216.48","0.15","170","2","170","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H26 N4 O2 -","- C28 H26 N4 O2 -","- C56 H52 N8 O4 -","2","1","EB5049","Di Paolo, Matias; Bossi, Mariano L.; Baggio, Ricardo; Suarez, Sebastián A.","Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study","Acta Crystallographica Section B","2016","72","5","684","692","10.1107/S2052520616009343","","","0.71073","MoKα","","0.1112","0.0653","","","0.165","0.2026","","","","","","0.909","","","","has coordinates,has disorder,has Fobs","186965","2020-10-21","18:00:00",""
"2107957","9.425","0.0006","11.6209","0.0004","12.608","0.0005","88.708","0.003","68.696","0.005","86.313","0.004","1283.89","0.11","170","2","170","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H33 N3 O4 -","- C30 H33 N3 O4 -","- C60 H66 N6 O8 -","2","1","EB5049","Di Paolo, Matias; Bossi, Mariano L.; Baggio, Ricardo; Suarez, Sebastián A.","Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study","Acta Crystallographica Section B","2016","72","5","684","692","10.1107/S2052520616009343","","","0.71073","MoKα","","0.1033","0.0598","","","0.1339","0.1712","","","","","","1.037","","","","has coordinates,has Fobs","186965","2020-10-21","18:00:00",""
"2107958","16.663","0.006","7.943","0.005","8.924","0.005","90","","94.725","0.005","90","","1177.1","1.1","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H12 Br2 O2 -","- C10 H12 Br2 O2 -","- C40 H48 Br8 O8 -","4","1","LO5009","Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.","Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes","Acta Crystallographica Section B","2016","72","5","693","701","10.1107/S2052520616009835","","","0.71073","MoKα","","0.1599","0.0774","","","0.1909","0.2646","","","","","","0.967","","","","has coordinates,has Fobs","186966","2020-10-21","18:00:00",""
"2107959","39.897","0.006","8.421","0.004","9.321","0.005","90","","91.622","0.005","90","","3130","2","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C30 H52 Br2 O2 -","- C30 H52 Br2 O2 -","- C120 H208 Br8 O8 -","4","1","","Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.","Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes","Acta Crystallographica Section B","2016","72","5","693","701","10.1107/S2052520616009835","","","0.71073","MoKα","","0.164","0.0929","","","0.1996","0.2304","","","","","","1.053","","","","has coordinates,has Fobs","186966","2020-10-21","18:00:00",""
"2107960","45.22","0.007","8.374","0.004","9.279","0.004","90","","91.809","0.005","90","","3512","2","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H60 Br2 O2 -","- C34 H60 Br2 O2 -","- C136 H240 Br8 O8 -","4","1","","Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.","Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes","Acta Crystallographica Section B","2016","72","5","693","701","10.1107/S2052520616009835","","","0.71073","MoKα","","0.1752","0.1074","","","0.2824","0.3195","","","","","","1.035","","","","has coordinates,has Fobs","186966","2020-10-21","18:00:00",""
"2107961","110.75","0.005","8.2292","0.0003","9.1539","0.0003","90","","92.268","0.002","90","","8336.2","0.6","294","2","294","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C42 H76 Br2 O2 -","- C42 H76 Br2 O2 -","- C336 H608 Br16 O16 -","8","1","","Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.","Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes","Acta Crystallographica Section B","2016","72","5","693","701","10.1107/S2052520616009835","","","0.71073","MoKα","","0.1329","0.1132","","","0.2814","0.2923","","","","","","1.129","","","","has coordinates,has Fobs","186966","2020-10-21","18:00:00",""
"2107962","8.7977","0.0009","10.3488","0.001","13.4887","0.001","84.101","0.007","87.035","0.007","73.903","0.009","1173.34","0.19","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C24 H34 N6 -","- C24 H34 N6 -","- C48 H68 N12 -","2","1","","Raghavaiah, P.; Kuladeep, R.; Narayana Rao, D.; Jyothi Lakshmi, A.; Srujana, P.; Subbalakshmi, J.","<i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes: consequences of flexible ethylene spacers with heterocyclic moieties and amine functionalities","Acta Crystallographica Section B","2016","72","5","709","715","10.1107/S2052520616009537","","","0.71073","MoKα","","0.1078","0.0594","","","0.1274","0.1581","","","","","","1.015","","","","has coordinates,has Fobs","186967","2020-10-21","18:00:00",""
"2107963","8.2134","0.0011","12.2105","0.0011","21.052","0.003","90","","90","","90","","2111.3","0.5","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H22 N6 -","- C24 H22 N6 -","- C96 H88 N24 -","4","1","","Raghavaiah, P.; Kuladeep, R.; Narayana Rao, D.; Jyothi Lakshmi, A.; Srujana, P.; Subbalakshmi, J.","<i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes: consequences of flexible ethylene spacers with heterocyclic moieties and amine functionalities","Acta Crystallographica Section B","2016","72","5","709","715","10.1107/S2052520616009537","","","0.71073","MoKα","","0.1534","0.071","","","0.0907","0.1228","","","","","","0.951","","","","has coordinates,has Fobs","186967","2020-10-21","18:00:00",""
"2107964","13.143","0.0012","10.3517","0.0009","16.1607","0.0015","90","","101.651","0.001","90","","2153.4","0.3","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C22 H30 N6 -","- C22 H30 N6 -","- C88 H120 N24 -","4","1","","Raghavaiah, P.; Kuladeep, R.; Narayana Rao, D.; Jyothi Lakshmi, A.; Srujana, P.; Subbalakshmi, J.","<i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes: consequences of flexible ethylene spacers with heterocyclic moieties and amine functionalities","Acta Crystallographica Section B","2016","72","5","709","715","10.1107/S2052520616009537","","","0.71073","MoKα","","0.0752","0.0511","","","0.1391","0.1573","","","","","","1.031","","","","has coordinates,has Fobs","186967","2020-10-21","18:00:00",""
"2107965","7.3215","0.0001","9.8106","0.0001","6.7539","0.0001","90","","115.71","0.002","90","","437.095","0.012","110","2","110","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2-nitroimidazole","","","- C3 H3 N3 O2 -","- C3 H3 N3 O2 -","- C12 H12 N12 O8 -","4","1","GW5044","Kalaiarasi, Chinnasamy; Pavan, Mysore S.; Kumaradhas, Poomani","Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study","Acta Crystallographica Section B","2016","72","5","775","786","10.1107/S2052520616010581","","x-ray","0.71073","MoKα","","0.034","0.023","","","","0.046","","","","","","1.635","","","","has coordinates","186840","2020-10-21","18:00:00",""
"2107966","5.6366","0.0004","11.0112","0.0008","17.8309","0.0014","90","","90","","90","","1106.69","0.14","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C9 H16 S Si -","- C9 H16 S Si -","- C36 H64 S4 Si4 -","4","1","PS5052","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions","Acta Crystallographica Section B","2016","72","5","753","762","10.1107/S2052520616010969","","","0.71073","MoKα","","0.03","0.0247","","","0.0276","0.0281","","","","","","1.52","","","","has coordinates,has Fobs","186841","2020-10-21","18:00:00",""
"2107967","7.962","0.002","13.842","0.003","15.326","0.003","92.33","0.006","99.313","0.01","90.721","0.011","1665.1","0.6","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H28 S Si -","- C15 H28 S Si -","- C60 H112 S4 Si4 -","4","2","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions","Acta Crystallographica Section B","2016","72","5","753","762","10.1107/S2052520616010969","","","0.71069","MoKα","","0.0995","0.0565","","","0.0511","0.054","","","","","","1.74","","","","has coordinates,has Fobs","186841","2020-10-21","18:00:00",""
"2107968","9.4082","0.0007","11.2004","0.0008","16.3446","0.0012","79.108","0.003","83.424","0.003","89.3","0.003","1680.1","0.2","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H28 S Si -","- C15 H28 S Si -","- C60 H112 S4 Si4 -","4","2","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions","Acta Crystallographica Section B","2016","72","5","753","762","10.1107/S2052520616010969","","","0.71073","MoKα","","0.0661","0.0385","","","0.0417","0.0431","","","","","","1.95","","","","has coordinates,has Fobs","186841","2020-10-21","18:00:00",""
"2107969","6.2535","0.0007","7.2501","0.0008","32.335","0.004","92.496","0.006","91.452","0.006","107.191","0.006","1398.1","0.3","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C12 H22 S Si -","- C12 H22 S Si -","- C48 H88 S4 Si4 -","4","2","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions","Acta Crystallographica Section B","2016","72","5","753","762","10.1107/S2052520616010969","","","0.71069","MoKα","","0.0477","0.0438","","","0.0538","0.0545","","","","","","2.37","","","","has coordinates,has Fobs","186841","2020-10-21","18:00:00",""
"2107970","8.3052","0.0005","6.1117","0.0003","23.7414","0.0013","90","","93.652","0.002","90","","1202.64","0.11","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H33 N3 O6 S -","- C22 H33 N3 O6 S -","- C44 H66 N6 O12 S2 -","2","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.0762","0.0361","","","0.0779","0.1128","","","","","","1.004","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107971","16.9513","0.0009","6.9458","0.0005","21.5346","0.0011","90","","95.409","0.001","90","","2524.2","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H30 N2 O4 S -","- C25 H30 N2 O4 S -","- C100 H120 N8 O16 S4 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1487","0.0679","","","0.1431","0.1922","","","","","","1.005","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107972","8.6363","0.0003","20.6504","0.0008","12.9243","0.0006","90","","93.435","0.001","90","","2300.82","0.16","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H28 N2 O3 S -","- C25 H28 N2 O3 S -","- C100 H112 N8 O12 S4 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.0946","0.046","","","0.1041","0.1373","","","","","","1.003","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107973","6.8375","0.0003","15.8835","0.0007","23.2329","0.0009","90","","92.451","0.001","90","","2520.86","0.18","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C25 H27 N3 O3 S2 -","- C25 H27 N3 O3 S2 -","- C100 H108 N12 O12 S8 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.09","0.0463","","","0.1078","0.1482","","","","","","1.002","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107974","16.9383","0.0008","6.5283","0.0003","17.8173","0.0009","90","","111.406","0.002","90","","1834.3","0.15","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H23 Cl N2 S -","- C18 H23 Cl N2 S -","- C72 H92 Cl4 N8 S4 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1004","0.0485","","","0.1014","0.1382","","","","","","1","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107975","20.9755","0.0012","7.716","0.0004","10.6432","0.0007","90","","93.067","0.002","90","","1720.1","0.17","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H45 Cl N4 S2 -","- C36 H45 Cl N4 S2 -","- C72 H90 Cl2 N8 S4 -","2","0.5","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1363","0.097","","","0.2615","0.2955","","","","","","1","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107976","13.0982","0.0008","18.2551","0.0009","7.8088","0.0004","90","","100.698","0.002","90","","1834.7","0.17","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H23 Br N2 S -","- C18 H23 Br N2 S -","- C72 H92 Br4 N8 S4 -","4","1","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1075","0.0494","","","0.1072","0.1493","","","","","","1.004","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107977","21.1781","0.0012","7.8799","0.0004","10.5126","0.0008","90","","87.993","0.002","90","","1753.28","0.19","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H45 Br N4 S2 -","- C36 H45 Br N4 S2 -","- C72 H90 Br2 N8 S4 -","2","0.5","AO5012","Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang","Structures and physicochemical properties of vortioxetine salts","Acta Crystallographica Section B","2016","72","5","723","732","10.1107/S2052520616010556","","","0.71073","MoKα","","0.1369","0.0923","","","0.2438","0.2869","","","","","","1.003","","","","has coordinates","186842","2020-10-21","18:00:00",""
"2107978","11.6341","0.0017","17.8996","0.0016","20.096","0.003","90","","101.098","0.012","90","","4106.6","0.9","90","2","90","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0797","0.0501","","","0.0966","0.1045","","","","","","0.879","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107979","11.6463","0.0011","17.9257","0.0012","20.11","0.003","90","","101.06","0.009","90","","4120.3","0.8","120","2","120","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0493","0.0378","","","0.0787","0.0814","","","","","","0.983","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107980","11.6801","0.0009","17.9212","0.001","20.1555","0.0015","90","","100.954","0.006","90","","4142.1","0.5","150","2","150","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0345","0.03","","","0.0688","0.0705","","","","","","1.009","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107981","11.6874","0.0011","17.9345","0.0012","20.1975","0.0018","90","","100.976","0.007","90","","4156.1","0.6","165","2","165","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0424","0.0351","","","0.0754","0.0786","","","","","","0.977","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107982","11.703","0.0012","17.9455","0.0013","20.2104","0.0019","90","","101.001","0.008","90","","4166.5","0.7","180","2","180","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0446","0.0363","","","0.0763","0.0794","","","","","","0.978","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107983","11.7471","0.0014","17.9659","0.0015","20.25","0.002","90","","100.904","0.009","90","","4196.5","0.7","210","2","210","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0583","0.0442","","","0.0913","0.0971","","","","","","0.966","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107984","11.801","0.002","18.019","0.002","20.201","0.004","90","","100.958","0.015","90","","4217.3","1.2","240","2","240","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C42 H67 N O3 S Si -","- C42 H67 N O3 S Si -","- C168 H268 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0727","0.0593","","","0.159","0.1808","","","","","","1.04","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107985","13.4301","0.0011","16.2937","0.0008","18.8001","0.0014","90","","106.835","0.006","90","","3937.6","0.5","90","2","90","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0686","0.0441","","","0.1005","0.1113","","","","","","1.024","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107986","13.4487","0.0012","16.3096","0.0009","18.8302","0.0016","90","","106.902","0.006","90","","3951.9","0.5","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0727","0.0457","","","0.1026","0.1145","","","","","","1.02","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107987","13.4625","0.0006","16.3181","0.0005","18.8624","0.0008","90","","106.983","0.003","90","","3963","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0796","0.0461","","","0.1059","0.1219","","","","","","1.013","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107988","13.4813","0.0014","16.3521","0.001","18.8926","0.0018","90","","107.073","0.008","90","","3981.3","0.6","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.0801","0.0462","","","0.1058","0.122","","","","","","1.013","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107989","13.5052","0.0013","16.382","0.001","18.9409","0.0018","90","","107.106","0.007","90","","4005.1","0.6","210","2","210","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.1113","0.051","","","0.1068","0.1308","","","","","","0.97","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107990","13.5221","0.0018","16.3924","0.0013","18.982","0.002","90","","107.079","0.01","90","","4022","0.8","240","2","240","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.1095","0.051","","","0.1125","0.1414","","","","","","1.008","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107991","13.5393","0.0017","16.4475","0.0016","19.021","0.002","90","","107.159","0.009","90","","4047.2","0.8","270","2","270","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C41 H57 N O3 S Si -","- C41 H57 N O3 S Si -","- C164 H228 N4 O12 S4 Si4 -","4","1","EB5051","Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna","Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates","Acta Crystallographica Section B","2016","72","5","763","770","10.1107/S2052520616011562","","","0.71073","MoKα","","0.128","0.0493","","","0.1052","0.1377","","","","","","0.914","","","","has coordinates,has Fobs","186843","2020-10-21","18:00:00",""
"2107992","17.8252","0.0007","7.2708","0.0002","20.6396","0.0007","90","","90","","90","","2674.96","0.16","100.03","0.1","100.03","0.1","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C13 H19 Cl N2 O2 -","- C13 H19 Cl N2 O2 -","- C104 H152 Cl8 N16 O16 -","8","1","UM5004","Jacobs, Jeroen; Moris, Michele; De Samber, Tim; Vrijdag, Johannes; De Borggraeve, Wim; Van Meervelt, Luc","The orthorhombic pseudopolymorph of tacrine hydrochloride","Acta Crystallographica Section B","2016","72","5","771","774","10.1107/S2052520616011094","","","0.71073","MoKα","","0.0521","0.0423","","","0.1018","0.1067","","","","","","1.075","","","","has coordinates,has disorder","186844","2020-10-21","18:00:00",""
"2107993","15.5326","0.0002","15.5326","0.0002","11.804","0.0002","90","","90","","90","","2847.85","0.07","293","","293","","","","","","","","","8","P 4/n n c :2","-P 4a 2bc","126","","","","- Al7.62 Ca18.1 Fe2.55 Mg0.63 Na0.9 O78 Si18 Ti2.2 -","- Al7.616 Ca18.104 Fe2.576 Mg0.616 Na0.896 O78 Si18 Ti2.192 -","- Al15.232 Ca36.208 Fe5.152 Mg1.232 Na1.792 O156 Si36 Ti4.384 -","2","0.125","BP5089","Aksenov, Sergey M.; Chukanov, Nikita V.; Rusakov, Vyacheslav S.; Panikorovskii, Taras L.; Rastsvetaeva, Ramiza K.; Gainov, Ramil R.; Vagizov, Farit G.; Lyssenko, Konstantin A.; Belakovskiy, Dmitry I.","Towards a revisitation of vesuvianite-group nomenclature: the crystal structure of Ti-rich vesuvianite from Alchuri, Shigar Valley, Pakistan","Acta Crystallographica Section B","2016","72","5","744","752","10.1107/S2052520616010246","","","0.71069","MoKα","","0.0356","0.0312","","","0.0534","0.0565","","","","","","1.02","","","","has coordinates,has Fobs","186845","2020-10-21","18:00:00",""
"2107996","7.6021","0.0015","8.4538","0.0017","15.375","0.003","88.99","0.03","84.05","0.03","64.75","0.03","888.5","0.4","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","2-(2,3-dimethylphenyl)aminobenzoic acid 2-methylpyridine solvate form I","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C42 H44 N4 O4 -","2","1","LO5010","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0523","0.0434","","","0.1154","0.1228","","","","","","1.049","","","","has coordinates","188930","2020-10-21","18:00:00",""
"2107997","7.7857","0.0016","8.1859","0.0016","27.953","0.006","90","","96.87","0.03","90","","1768.7","0.6","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(2,3-dimethylphenyl)aminobenzoic acid 2methylpyridine solvate form II","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C84 H88 N8 O8 -","4","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0642","0.0446","","","0.1166","0.1306","","","","","","1.044","","","","has coordinates","188930","2020-10-21","18:00:00",""
"2107998","7.6738","0.0006","7.7598","0.0006","16.2725","0.0012","78.957","0.001","83.673","0.002","65.094","0.001","862.12","0.11","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","2-(2,3-dimethylphenyl)aminobenzoic acid 3-methylpyridine solvate","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C42 H44 N4 O4 -","2","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0483","0.0406","","","0.1105","0.1172","","","","","","1.049","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2107999","7.6718","0.0015","7.7441","0.0015","16.056","0.003","80.06","0.03","84.88","0.03","65.5","0.03","854.8","0.4","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","2-(2,3-dimethylphenyl)aminobenzoic acid 3-chloropyridine solvate","","- C20 H19 Cl N2 O2 -","- C20 H19 Cl N2 O2 -","- C40 H38 Cl2 N4 O4 -","2","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0542","0.04","","","0.1125","0.1218","","","","","","1.046","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2108000","7.5271","0.0015","7.5702","0.0015","15.664","0.003","88.11","0.03","78.41","0.03","89.2","0.03","873.9","0.3","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","2-(2,3-dimethylphenyl)aminobenzoic acid 4-methylpyridine solvate","","- C21 H22 N2 O2 -","- C21 H22 N2 O2 -","- C42 H44 N4 O4 -","2","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.0627","0.046","","","0.1246","0.1351","","","","","","1.065","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2108001","7.7585","0.0016","8.0699","0.0016","28.056","0.006","90","","97.29","0.03","90","","1742.4","0.6","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-[(3-chloro-2-methylphenyl)amino]benzoic acid) 2-methylpyridine solvate","","- C20 H19 Cl N2 O2 -","- C20 H19 Cl N2 O2 -","- C80 H76 Cl4 N8 O8 -","4","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.051","0.0386","","","0.0973","0.1054","","","","","","1.024","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2108002","7.8069","0.0016","13.987","0.003","32.185","0.006","90","","90","","90","","3514.4","1.2","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-[(3-chloro-2-methylphenyl)amino]benzoic acid) 3-methylpyridine solvate","","- C20 H19 Cl N2 O2 -","- C20 H19 Cl N2 O2 -","- C160 H152 Cl8 N16 O16 -","8","1","","Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha","Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation","Acta Crystallographica Section B","2016","72","6","836","845","10.1107/S2052520616014128","","","0.71073","MoKα","","0.061","0.0397","","","0.0934","0.1077","","","","","","1.032","","","","has coordinates,has Fobs","188930","2020-10-21","18:00:00",""
"2108003","9.3862","0.0002","10.7268","0.0002","13.3463","0.0003","70.106","0.001","75.783","0.002","84.529","0.001","1224.77","0.05","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H17 Cu F6 N3 O4 -","- C24 H17 Cu F6 N3 O4 -","- C48 H34 Cu2 F12 N6 O8 -","2","1","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","0.71073","MoKα","","0.0555","0.0456","","","0.126","0.1368","","","","","","1.043","","","","has coordinates,has Fobs","188931","2020-10-21","18:00:00",""
"2108004","11.5334","0.0004","9.2949","0.0002","13.0287","0.0005","90","","115.198","0.005","90","","1263.79","0.09","293","2","293","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","","","- C24 H17 F6 N3 O4 Zn -","- C24 H17 F6 N3 O4 Zn -","- C48 H34 F12 N6 O8 Zn2 -","2","0.5","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","0.71073","MoKα","","0.0479","0.0344","","","0.0812","0.0893","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","188931","2020-10-21","18:00:00",""
"2108005","16.698","0.0004","7.5724","0.0002","11.9436","0.0003","90","","121.097","0.002","90","","1293.17","0.06","293","2","293","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C24 H16 Cu F6 N2 O4 -","- C24 H16 Cu F6 N2 O4 -","- C48 H32 Cu2 F12 N4 O8 -","2","0.25","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","0.71073","MoKα","","0.0451","0.0439","","","0.127","0.1285","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","188931","2020-10-21","18:00:00",""
"2108006","16.8348","0.0015","7.2272","0.0004","12.2602","0.0008","90","","121.311","0.005","90","","1274.43","0.17","293","2","293","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C24 H16 F6 N2 O4 Zn -","- C24 H16 F6 N2 O4 Zn -","- C48 H32 F12 N4 O8 Zn2 -","2","0.25","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","1.54184","CuKα","","0.05","0.0445","","","0.114","0.1184","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","188931","2020-10-21","18:00:00",""
"2108007","7.211","0.0005","8.9713","0.0007","10.9554","0.0009","92.223","0.007","106.931","0.007","113.347","0.007","612.83","0.1","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H16 F6 N2 O4 Zn -","- C24 H16 F6 N2 O4 Zn -","- C24 H16 F6 N2 O4 Zn -","1","0.5","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","1.54184","CuKα","","0.0546","0.05","","","0.1297","0.1376","","","","","","1.082","","","","has coordinates,has Fobs","188931","2020-10-21","18:00:00",""
"2108008","8.646","0.0004","9.6246","0.0004","9.6615","0.0005","65.711","0.005","78.619","0.004","88.191","0.004","717.29","0.07","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C32 H22 Cu F6 N2 O4 -","- C32 H22 Cu F6 N2 O4 -","- C32 H22 Cu F6 N2 O4 -","1","0.5","EB5048","Perdih, Franc","Cu^II^ and Zn^II^ β-diketonate coordination polymers based on pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane","Acta Crystallographica Section B","2016","72","6","828","835","10.1107/S2052520616014566","","","0.71073","MoKα","","0.0622","0.0457","","","0.1031","0.1132","","","","","","1.032","","","","has coordinates,has Fobs","188931","2020-10-21","18:00:00",""
"2108010","8.1661","0.0003","12.8545","0.0002","14.235","0.0004","93.5777","0.0008","116.309","0.0007","89.593","0.003","1336.52","0.07","100","","100","","","","","","","","Chengde, Hebei, China","5","?","?","","andesine","","","- Al1.44 Ca0.49 Na0.51 O8 Si2.56 -","- Al1.44 Ca0.49 Na0.51 O8 Si2.56 -","- Al11.52 Ca3.92 Na4.08 O64 Si20.48 -","8","","DK5048","Xu, Huifang; Jin, Shiyun; Noll, Bruce C.","Incommensurate density modulation in a Na-rich plagioclase feldspar: <i>Z</i>-contrast imaging and single-crystal X-ray diffraction study","Acta Crystallographica Section B","2016","72","6","904","915","10.1107/S205252061601578X","","x-ray","0.71073","MoKα","","0.037","0.029","","","0.1071","0.1107","","","","2.05","2.05","1.84","","","","has coordinates","188818","2020-10-21","18:00:00",""
"2108011","9.606","0.003","5.324","0.007","14.666","0.002","90","","94.06","0.03","90","","748.2","1","300","","300","","","","","","","","","4","P 1 21 1","P 2yb","4","l-leucine at 300 K","2-amino-4-methylpentanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","2","FX5005","Binns, Jack; Parsons, Simon; McIntyre, Garry J.","Accurate hydrogen parameters for the amino acid <small>L</small>-leucine","Acta Crystallographica Section B","2016","72","6","885","892","10.1107/S2052520616015699","","","0.8","neutron","","0.0818","0.0582","","","0.1203","0.1341","","","","","","1.102","","","","has coordinates,has Fobs","188819","2020-10-21","18:00:00",""
"2108012","9.562","0.002","5.301","0.001","14.519","0.003","90","","94.2","0.02","90","","734","0.3","120","","120","","","","","","","","","4","P 1 21 1","P 2yb","4","l-leucine at 120 K","2-amino-4-methylpentanoic acid","","- C6 H13 N O2 -","- C6 H13 N O2 -","- C24 H52 N4 O8 -","4","2","","Binns, Jack; Parsons, Simon; McIntyre, Garry J.","Accurate hydrogen parameters for the amino acid <small>L</small>-leucine","Acta Crystallographica Section B","2016","72","6","885","892","10.1107/S2052520616015699","","","0.8","neutron","","0.1183","0.079","","","0.1525","0.1713","","","","","","1.141","","","","has coordinates,has Fobs","188819","2020-10-21","18:00:00",""
"2108013","14.2651","0.0005","4.5853","0.0002","14.2789","0.0005","90","","117.999","0.002","90","","824.66","0.06","150","","150","","","","","","","","","4","P 1 n 1","P -2yac","7","","rubidium hydrogen sulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","4","FX5004","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.85","neutron","","0.0626","0.0482","","0.1313","0.1121","0.1121","","","","","","0.9617","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108014","14.3602","0.0019","4.6156","0.0006","14.413","0.002","90","","118.069","0.008","90","","842.9","0.2","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.85","neutron","","0.0886","0.0552","","0.1444","0.1062","0.1062","","","","","","0.9998","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108015","14.3602","0.0019","4.6156","0.0006","14.413","0.002","90","","118.069","0.008","90","","842.9","0.2","300","","300","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","rubidium hydrogen sulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.85","neutron","","0.0837","0.0508","","0.1318","0.0957","0.0957","","","","","","0.9097","","","","has coordinates","188820","2020-10-21","18:00:00",""
"2108016","14.3602","0.0019","4.6156","0.0006","14.413","0.002","90","","118.069","0.008","90","","842.9","0.2","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.038","0.0274","","0.057","0.0532","0.057","","","","","","1","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108017","14.324","0.003","4.6263","0.0009","14.401","0.007","90","","117.74","0.03","90","","844.6","0.5","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0403","0.0234","","0.0749","0.055","0.055","","","","","","1.0174","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108018","14.166","0.005","4.5982","0.0009","14.326","0.004","90","","117.68","0.03","90","","826.4","0.5","293","","293","","","","","","","","","4","P 1 n 1","P -2yac","7","","rubidium hydrogen sulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","4","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0484","0.0437","","0.1823","0.1162","0.1162","","","","","","0.8328","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108019","7.3202","0.0007","7.765","0.002","7.3247","0.0008","90","","110.938","0.007","90","","388.85","0.12","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H4 O16 Rb4 S4 -","4","1","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0447","0.032","","0.2266","0.0727","0.0727","","","","","","0.9804","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108020","14.3405","0.0007","4.615","0.0002","14.3723","0.0012","90","","118.054","0.004","90","","839.42","0.09","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0622","0.0557","","0.1569","0.148","0.1569","","","","","","0.9896","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108021","14.334","0.005","4.6197","0.0017","14.361","0.009","90","","118.94","0.03","90","","832.2","0.7","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","rubidium hydrogensulfate","","- H O4 Rb S -","- H O4 Rb S -","- H8 O32 Rb8 S8 -","8","2","","Binns, Jack; McIntyre, Garry J.; Parsons, Simon","Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate","Acta Crystallographica Section B","2016","72","6","855","863","10.1107/S2052520616013494","","","0.71073","MoKα","","0.0996","0.0689","","0.1809","0.139","0.139","","","","","","1.0386","","","","has coordinates,has Fobs","188820","2020-10-21","18:00:00",""
"2108022","15.9356","0.0004","7.48389","0.00015","17.139","0.0004","90","","112.052","0.003","90","","1894.47","0.09","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H9 N3 O5 -","- C7 H9 N3 O5 -","- C56 H72 N24 O40 -","8","2","EB5052","Daszkiewicz, Marek; Mielcarek, Agnieszka","Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach","Acta Crystallographica Section B","2016","72","6","916","926","10.1107/S2052520616016139","","","0.71073","MoKα","","0.0466","0.0382","","","0.0991","0.1052","","","","","","1.046","","","","has coordinates,has Fobs","188821","2020-10-21","18:00:00",""
"2108023","15.9394","0.0004","5.01801","0.00011","12.931","0.0003","90","","101.367","0.002","90","","1013.99","0.04","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H10 N2 O6 S -","- C7 H10 N2 O6 S -","- C28 H40 N8 O24 S4 -","4","1","","Daszkiewicz, Marek; Mielcarek, Agnieszka","Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach","Acta Crystallographica Section B","2016","72","6","916","926","10.1107/S2052520616016139","","","0.71073","MoKα","","0.0322","0.0282","","","0.075","0.077","","","","","","1.084","","","","has coordinates,has Fobs","188821","2020-10-21","18:00:00",""
"2108024","6.1643","0.0003","10.2128","0.0004","29.824","0.0016","90","","92.439","0.004","90","","1875.86","0.15","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H18 F6 N4 O4 Si -","- C14 H18 F6 N4 O4 Si -","- C56 H72 F24 N16 O16 Si4 -","4","1","","Daszkiewicz, Marek; Mielcarek, Agnieszka","Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach","Acta Crystallographica Section B","2016","72","6","916","926","10.1107/S2052520616016139","","","0.71073","MoKα","","0.0677","0.0437","","","0.1109","0.1267","","","","","","1.026","","","","has coordinates,has Fobs","188821","2020-10-21","18:00:00",""
"2108025","15.0445","0.0008","8.8682","0.0004","8.1133","0.0004","90","","104.638","0.005","90","","1047.32","0.09","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H22 F6 N4 O6 Si -","- C14 H22 F6 N4 O6 Si -","- C28 H44 F12 N8 O12 Si2 -","2","0.5","","Daszkiewicz, Marek; Mielcarek, Agnieszka","Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach","Acta Crystallographica Section B","2016","72","6","916","926","10.1107/S2052520616016139","","","0.71073","MoKα","","0.0764","0.0471","","","0.1003","0.1128","","","","","","1.088","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108026","11.947","0.002","6.696","0.001","12.598","0.003","90","","108.6","0.03","90","","955.2","0.4","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","tricyano-1,4-dithiino[c]-isothiazole","tricyano-1,4-dithiino[c]-isothiazole","","- C8 N4 S3 -","- C8 N4 S3 -","- C32 N16 S12 -","4","1","","Curtis, Farren; Wang, Xiaopeng; Marom, Noa","Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[<i>c</i>]-isothiazole","Acta Crystallographica Section B","2016","72","4","562","570","10.1107/S2052520616009227","","","0.71073","MoKα","","0.0997","0.0474","","","0.0875","0.1049","","","","","","0.959","","","","has coordinates","190750","2020-10-21","18:00:00",""
"2108351","7.40203","0.00019","12.96634","0.00034","7.28776","0.00017","90","","90.6602","0.0024","90","","699.41","0.03","293.2","","293.2","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H12 Al N -","- C4 H12 Al N -","- C16 H48 Al4 N4 -","4","1","RA5011","Bernert, Thomas; Ley, Morten Brix; Ruiz-Fuertes, Javier; Fischer, Michael; Felderhoff, Michael; Weidenthaler, Claudia","Title (type here to add)","Acta Crystallographica, Section B","2016","72","02","232","240","10.1107/S2052520616000093","powder diffraction","x-ray","0.7093","MoKα~1~","","","","","","","","0.28094","","1.17","","","","","","","has coordinates","213158","2020-10-21","18:00:00",""
"2108352","9.502","0","9.502","0","6.8356","0.0048","90","","90","","120","","534.5","0.4","","","295","","","","","","","","","5","P 63/m","-P 6c","176","","Chlorapatite","","- Ca5 Cl0.9 F0.1 O12 P3 -","- Ca5 Cl0.88 F0.12 O12 P3 -","- Ca10 Cl1.76 F0.24 O24 P6 -","2","0.166667","BM5088","Christoph, Staehli; Thuering, Juerg; Galea, Laetitia; Tadier, Solene; Bohner, Marc; Doebelin, Nicola","Hydrogen-substituted beta-tricalcium phosphate synthesized in organic media","Acta Crystallographica, Section B","2016","72","06","875","884","10.1107/S2052520616015675","powder diffraction","x-ray","1.5406","","","","","","","","","","","1.0638","","","","","","","has coordinates,has Fobs","213161","2020-10-21","18:00:00",""
"2108439","22.5199","0.0006","2.83987","0.00006","14.8815","0.0004","90","","105.092","0.0016","90","","918.9","0.04","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","sodium manganese oxide","","- Mn13 Na3.98 O26 -","- Mn13 Na3.984 O26 -","- Mn26 Na7.968 O52 -","2","0.25","DK5050","Mugnaioli, Enrico; Gemmi, Mauro; Merlini, Marco; Gregorkiewitz, Miguel","(Na,Ω)5[MnO2]13 does not have the romanèchite framework: a new tunnel structure determined and refined by EDT and synchrotron powder diffraction.","Acta Crystallographica, Section B","2016","72","06","893","903","10.1107/S2052520616015651","powder diffraction","x-ray","0.415352","synchrotron","","","","","","","","0.035","","0.83","","","","","","","has coordinates","216842","2020-10-21","18:00:00",""
"2108440","22.6338","","2.8255","","14.9075","","90","","104.599","","90","","922.58","","293","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Mn13 Na3.94 O26 -","- Mn13 Na3.936 O26 -","- Mn26 Na7.872 O52 -","2","0.25","DK5050","Mugnaioli, Enrico; Gemmi, Mauro; Merlini, Marco; Gregorkiewitz, Miguel","(Na,Ω)5[MnO2]13 does not have the romanèchite framework: a new tunnel structure determined and refined by EDT and synchrotron powder diffraction.","Acta Crystallographica, Section B","2016","72","06","893","903","10.1107/S2052520616015651","","electron","0.0335","electron","","0.2389","0.0665","","","0.0722","0.086","","","","2.1","2.1","1.49","","","","has coordinates","216842","2020-10-21","18:00:00",""
"2311686","9.6697","0.0016","5.2749","0.0009","12.063","0.002","90","","90.803","0.014","90","","615.23","0.18","298","","298","","","","","","","","","4","P 1 21 1","P 2yb","4","","L-valine","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","2","XK5024","Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena","Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 1","160","163","10.1107/S2052520615021022","","","0.71073","MoKα","","0.0912","0.037","","","0.061","0.0708","","","","","","0.783","","","","has coordinates","246083","2020-10-21","18:00:00",""
"2311687","5.7793","0.0008","7.5974","0.0011","12.9136","0.0017","90","","93.13","0.01","90","","566.16","0.14","298","","298","","","","","","","","","4","P 1 21 1","P 2yb","4","","L-valinium maleate","","- C9 H15 N O6 -","- C9 H15 N O6 -","- C18 H30 N2 O12 -","2","1","XK5024","Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena","Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 1","160","163","10.1107/S2052520615021022","","","0.71073","MoKα","","0.1017","0.0399","","","0.0543","0.0647","","","","","","0.769","","","","has coordinates","246083","2020-10-21","18:00:00",""
"2311688","7.1511","0.0008","10.1107","0.0011","7.6405","0.001","90","","119.405","0.008","90","","481.26","0.11","298","","298","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","maleic acid","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","1","XK5024","Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena","Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 1","160","163","10.1107/S2052520615021022","","","0.71073","MoKα","","0.0784","0.0416","","","0.0944","0.1066","","","","","","0.842","","","","has coordinates","246083","2020-10-21","18:00:00",""
"2311689","3.6961","0.00004","3.96122","0.00005","13.85331","0.00019","90","","90","","90","","202.827","0.004","293","","293","","","","","","","","","2","P m c n","-P 2n 2a","62","","","","- Mo O3 -","- Mo O3 -","- Mo4 O12 -","4","0.5","BM5082","Sławiński, Wojciech A; Fjellvåg, Øystein S; Ruud, Amund; Fjellvåg, Helmer","A novel polytype - the stacking fault based γ-MoO3 nanobelts.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 2","201","208","10.1107/S2052520615024804","powder diffraction","x-ray","0.50566","","","0.0669","0.0624","","0.0649","0.0636","","","","1","","","","","","","has coordinates","246084","2020-10-21","18:00:00",""
"2311690","7.0603","0.0011","9.2687","0.0012","29.062","0.004","90","","90","","90","","1901.8","0.5","123","","123","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C8 H15 N O3 -","- C8 H15 N O3 -","- C64 H120 N8 O24 -","8","1","","Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi","Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 4","650","657","10.1107/S2052520616007319","","","0.71073","MoKα","","","0.0368","","","","0.1066","","","","","","1.062","","","","has coordinates","246085","2020-10-21","18:00:00",""
"2311691","11.6067","0.0006","12.8312","0.0005","13.3226","0.0005","90","","90","","90","","1984.11","0.15","123","","123","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C8 H15 N O3 -","- C8 H15 N O3 -","- C64 H120 N8 O24 -","8","1","","Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi","Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 4","650","657","10.1107/S2052520616007319","","","0.71073","MoKα","","","0.036","","","","0.0997","","","","","","1.063","","","","has coordinates","246085","2020-10-21","18:00:00",""
"2311692","7.907","0.004","5.843","0.003","23.633","0.01","90","","96.126","0.008","90","","1085.6","0.9","123","","123","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 N2 O3 -","- C8 H18 N2 O3 -","- C32 H72 N8 O12 -","4","1","","Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi","Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 4","650","657","10.1107/S2052520616007319","","","0.71073","MoKα","","","0.0364","","","","0.098","","","","","","1.052","","","","has coordinates","246085","2020-10-21","18:00:00",""
"2311693","24.376","0.003","7.5507","0.0008","5.8064","0.0005","90","","90","","90","","1068.7","0.2","296","","296","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C8 H18 N2 O3 -","- C8 H18 N2 O3 -","- C32 H72 N8 O12 -","4","1","","Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi","Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 4","650","657","10.1107/S2052520616007319","","","0.71073","MoKα","","","0.0551","","","","0.15","","","","","","1.022","","","","has coordinates","246085","2020-10-21","18:00:00",""
"2311694","15.9791","0.00003","15.9791","0.00003","5.58227","0.00002","90","","90","","120","","1234.37","0.006","90","","90","","","","","","","","","2","R -3 :H","-R 3","148","","Benzene:ethane co-crystal","","- C20 H24 -","- C20 H24 -","- C60 H72 -","3","0.166667","RA5013","Solovyov, Leonid A.","Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 5","738","743","10.1107/S2052520616011690","powder diffraction","x-ray","0.826","","","0.055","","","","","","","0.03191","1.19353","","","","","","","has coordinates","246086","2020-10-21","18:00:00",""
"2311695","3.81737","0.00006","9.60821","0.00016","13.36297","0.00024","94.2993","0.0006","91.7434","0.0006","91.7142","0.0007","488.268","0.014","298","","298","","","","","","","","","4","P -1","-P 1","2","","Bis(2-aminopyridinium) fumarate‒fumaric acid (1/1)","","- C18 H20 N4 O8 -","- C18 H20 N4 O8 -","- C18 H20 N4 O8 -","1","0.5","RA5013","Solovyov, Leonid A.","Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2016","72","Pt 5","738","743","10.1107/S2052520616011690","powder diffraction","x-ray","1.5406","","","0.03942","","","","","","","0.02784","1.73354","","","","","","","has coordinates","246086","2020-10-21","18:00:00",""