# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T11:56:30+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'IUCrJ') AND volume = 6 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
"1550342","10.8431","0.0006","11.8835","0.0006","14.4823","0.0009","90","","109.361","0.007","90","","1760.57","0.19","150","2","150","0.14","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Timi-Cu","","","- C15.5 H17 Cu N3.5 O5.75 -","- C15.5 H16.5 Cu N3.5 O5.75 -","- C62 H66 Cu4 N14 O23 -","4","1","LQ5014","Wang, Sujuan; Wei, Zhang-Wen; Zhang, Jianyong; Jiang, Long; Liu, Dingxin; Jiang, Ji-Jun; Si, Rui; Su, Cheng-Yong","Framework disorder and its effect on selective hysteretic sorption of a T-shaped azole-based metal‒organic framework","IUCrJ","2019","6","1","","","10.1107/S2052252518015749","","","1.5418","CuKα","","0.0984","0.084","","","0.2296","0.2447","","","","","","1.073","","","","has coordinates,has disorder","212515","2020-10-21","18:00:00",""
"1550370","8.2674","0.0002","11.66","0.0004","8.1483","0.0002","90","","90","","90","","785.48","0.04","122","","122","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H9 Co N O6 -","- C4 H9 Co N O6 -","- C16 H36 Co4 N4 O24 -","4","0.5","LT5013","Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan","Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound","IUCrJ","2019","6","1","105","115","10.1107/S2052252518015026","","neutron","1.4569","neutron","","0.1189","0.088","","","0.1048","0.1067","","","","6.6","6.6","4.66","","","","has coordinates","213468","2020-10-21","18:00:00",""
"1550371","8.2556","0.0002","11.6519","0.0003","8.1508","0.0003","90","","90","","90","","784.05","0.04","106","","106","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H9 Co N O6 -","- C4 H9 Co N O6 -","- C16 H36 Co4 N4 O24 -","4","0.5","LT5013","Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan","Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound","IUCrJ","2019","6","1","105","115","10.1107/S2052252518015026","","neutron","1.4569","neutron","","0.1012","0.0836","","","0.0965","0.0982","","","","5.91","5.91","4.79","","","","has coordinates","213468","2020-10-21","18:00:00",""
"1550372","8.2702","0.0003","11.6766","0.0004","8.1631","0.0006","90","","90","","90","","788.29","0.07","90","","90","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H9 Co N O6 -","- C4 H9 Co N O6 -","- C16 H36 Co4 N4 O24 -","4","0.5","LT5013","Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan","Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound","IUCrJ","2019","6","1","105","115","10.1107/S2052252518015026","","neutron","1.4569","neutron","","0.1449","0.103","","","0.1293","0.1326","","","","7.08","7.08","5.06","","","","has coordinates","213468","2020-10-21","18:00:00",""
"1550373","8.2548","0.0003","11.6547","0.0006","8.1521","0.0003","90","","90","","90","","784.29","0.06","86","","86","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H9 Co N O6 -","- C4 H9 Co N O6 -","- C16 H36 Co4 N4 O24 -","4","0.5","LT5013","Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan","Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound","IUCrJ","2019","6","1","105","115","10.1107/S2052252518015026","","neutron","1.4569","neutron","","0.1469","0.1099","","","0.1297","0.1326","","","","7.7","7.7","5.59","","","","has coordinates","213468","2020-10-21","18:00:00",""
"1550383","7.5885","0.0007","10.8399","0.0012","11.0776","0.0013","90","","108.788","0.007","90","","862.67","0.16","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 Eu4 F2 O8 -","- Al2 Eu4 F1.99 O8 -","- Al8 Eu16 F7.96 O32 -","4","1","","Morán-Ruiz, Aroa; Wain-Martin, Aritza; Orera, Alodia; Sanjuán, María Luisa; Larrañaga, Aitor; Slater, Peter R.; Arriortua, Maribel","Synthesis of new Ln~4~(Al~2~O~6~F~2~)O~2~ (Ln = Sm, Eu, Gd) phases with a cuspidine-related structure","IUCrJ","2019","6","1","128","135","10.1107/S205225251801744X","powder diffraction","","1.54059","CuKα","","","","","","","","","11.8828","5.726","","","","","","","has coordinates","213467","2020-10-21","18:00:00",""
"1550384","7.6188","0.0008","10.8705","0.0012","11.1077","0.0013","90","","108.805","0.008","90","","870.84","0.17","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 F2 O8 Sm4 -","- Al2 F1.99 O8 Sm4 -","- Al8 F7.96 O32 Sm16 -","4","1","","Morán-Ruiz, Aroa; Wain-Martin, Aritza; Orera, Alodia; Sanjuán, María Luisa; Larrañaga, Aitor; Slater, Peter R.; Arriortua, Maribel","Synthesis of new Ln~4~(Al~2~O~6~F~2~)O~2~ (Ln = Sm, Eu, Gd) phases with a cuspidine-related structure","IUCrJ","2019","6","1","128","135","10.1107/S205225251801744X","powder diffraction","","1.54059","CuKα","","","","","","","","","13.0735","3.7488","","","","","","","has coordinates","213467","2020-10-21","18:00:00",""
"1550439","14.3334","0.0003","5.56223","0.0001","8.53021","0.00019","90","","92.0219","0.0015","90","","679.65","0.02","350","","350","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","trans,trans,anti,trans,trans-Perhydropyrene","(1,2,3,3ar,4,5,5at,6,7,8,8at,9,10,10ac,10bt,10cc)-hexadecahydropyrene","","- C16 H26 -","- C16 H26 -","- C32 H52 -","2","0.5","","van de Streek, Jacco; Alig, Edith; Parsons, Simon; Vella-Zarb, Liana","A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data","IUCrJ","2019","6","1","136","144","10.1107/S205225251801686X","powder diffraction","x-ray","1.5406","CuKα~1~","","","","","","","","","0.798495","1.04883","","","","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550440","7.2588","0.0003","8.9399","0.0004","22.7927","0.0009","90","","95.818","0.004","90","","1471.47","0.11","183","","183","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H15 Cl N2 O -","- C7 H15 Cl N2 O -","- C42 H90 Cl6 N12 O6 -","6","3","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","0.71073","MoKα","","0.0735","0.0517","","0.1277","0.1171","0.1277","","","","","","0.9968","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550441","13.4725","0.0002","9.8551","0.0001","32.7259","0.0004","90","","90","","90","","4345.11","0.09","160","","160","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C7 H15 I N2 O -","- C7 H15 I N2 O -","- C112 H240 I16 N32 O16 -","16","2","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.5418","CuKα","","0.0529","0.0492","","0.1128","0.1105","0.1128","","","","","","1.0124","","","","has coordinates,has disorder","301780","2025-08-18","21:43:22",""
"1550442","7.2902","0.0002","8.9099","0.0003","7.8789","0.0003","90","","107.024","0.003","90","","489.35","0.03","160","","160","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H15 Cl N2 O -","- C7 H15 Cl N2 O -","- C14 H30 Cl2 N4 O2 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","0.71073","MoKα","","0.0358","0.0318","","0.0814","0.0785","0.0814","","","","","","0.9528","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550443","7.5269","0.0002","9.1017","0.0003","7.93","0.0003","90","","107.161","0.004","90","","519.08","0.03","160","","160","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H15 Br N2 O -","- C7 H15 Br N2 O -","- C14 H30 Br2 N4 O2 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","0.71073","MoKα","","0.0338","0.0293","","0.072","0.0703","0.072","","","","","","0.9715","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550444","7.585","0.0001","10.8242","0.0002","13.0468","0.0003","90","","90","","90","","1071.16","0.03","160","","160","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C7 H15 I N2 O -","- C7 H15 I N2 O -","- C28 H60 I4 N8 O4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","0.71073","MoKα","","0.0138","0.0133","","0.0296","0.0294","0.0296","","","","","","0.9879","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550445","9.4006","0.0001","13.2619","0.0002","16.6581","0.0002","90","","90","","90","","2076.76","0.05","160","","160","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C14 H30 B Cl F4 N4 O2 -","- C14 H30 B Cl F4 N4 O2 -","- C56 H120 B4 Cl4 F16 N16 O8 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.54184","CuKα","","0.0349","0.0329","","0.0903","0.0888","0.0903","","","","","","0.996","","","","has coordinates,has disorder","301780","2025-08-18","21:43:22",""
"1550446","6.106","0.0003","9.0317","0.0006","42.33","0.004","90","","90","","90","","2334.4","0.3","160","","160","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H27 Br N2 O4 S -","- C22 H27 Br N2 O4 S -","- C88 H108 Br4 N8 O16 S4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.5418","CuKα","","0.0768","0.0669","","0.0915","0.0899","0.0915","","","","","","1.0929","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550447","6.2219","0.0001","9.0228","0.0001","43.0569","0.0005","90","","90","","90","","2417.17","0.05","160","","160","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H27 I N2 O4 S -","- C22 H27 I N2 O4 S -","- C88 H108 I4 N8 O16 S4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.5418","CuKα","","0.0209","0.0206","","0.0525","0.0524","0.0525","","","","","","0.9845","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550448","6.3765","0.0001","8.8174","0.0001","42.942","0.0007","90","","90","","90","","2414.38","0.06","160","","160","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C22 H27 N3 O7 S -","- C22 H27 N3 O7 S -","- C88 H108 N12 O28 S4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.54184","CuKα","","0.0417","0.0389","","0.0928","0.0913","0.0928","","","","","","0.9931","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550449","8.7929","0.0001","12.6645","0.0001","23.7867","0.0002","82.3345","0.0007","81.4117","0.0007","89.9824","0.0007","2595.2","0.04","160","","160","","","","","","","","","6","P 1","P 1","1","","","","- C22 H32 N2 O9.5 P S -","- C22 H32 N2 O9.5 P S -","- C88 H128 N8 O38 P4 S4 -","4","4","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.5418","CuKα","","0.0519","0.0488","","0.1283","0.1259","0.1283","","","","","","0.9968","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550450","11.47377","0.00011","6.14747","0.00005","11.71348","0.00012","90","","111.978","0.0011","90","","766.164","0.014","159.99","0.1","159.99","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H24 N2 O5 -","- C15 H24 N2 O5 -","- C30 H48 N4 O10 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0249","0.0246","","","0.0655","0.0656","","","","","","1.044","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550451","12.6065","0.0003","13.0726","0.0003","12.6694","0.0003","90","","106.397","0.003","90","","2003","0.09","160","0.1","160","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H23 Cl N6 O4 -","- C19 H23 Cl N6 O4 -","- C76 H92 Cl4 N24 O16 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","0.71073","MoKα","","0.0429","0.0357","","","0.1017","0.1059","","","","","","1.053","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550452","12.1482","0.0002","13.1848","0.0002","13.8251","0.00017","90.263","0.0012","90.218","0.0012","108.005","0.0015","2105.9","0.06","159.99","0.1","159.99","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C20 H23 Cl N6 O S -","- C20 H23 Cl N6 O S -","- C80 H92 Cl4 N24 O4 S4 -","4","2","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0599","0.0574","","","0.1344","0.1358","","","","","","1.05","","","","has coordinates,has disorder","301780","2025-08-18","21:43:22",""
"1550453","12.46473","0.00013","12.98315","0.00016","13.42014","0.00013","90","","106.765","0.0011","90","","2079.49","0.04","159.99","0.1","159.99","0.1","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C19 H23 B Cl F4 N5 O -","- C19 H23 B Cl F4 N5 O -","- C76 H92 B4 Cl4 F16 N20 O4 -","4","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0423","0.0415","","","0.1039","0.1042","","","","","","1.164","","","","has coordinates,has disorder","301780","2025-08-18","21:43:22",""
"1550454","5.72587","0.00004","20.83882","0.0001","6.92054","0.00004","90","","98.3547","0.0005","90","","816.998","0.008","159.99","0.1","159.99","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C16 H21 N O4 S -","- C16 H21 N O4 S -","- C32 H42 N2 O8 S2 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.023","0.023","","","0.0611","0.0611","","","","","","1.068","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550455","5.8213","0.00007","7.27088","0.00008","15.90214","0.00013","94.7215","0.0008","96.6693","0.0008","109.525","0.0011","624.781","0.012","159.99","0.1","159.99","0.1","","","","","","","","4","P 1","P 1","1","","","","- C24 H38 N2 O8 -","- C24 H38 N2 O8 -","- C24 H38 N2 O8 -","1","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0275","0.027","","","0.0733","0.0735","","","","","","1.063","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550456","6.07189","0.00012","32.9414","0.0004","7.1383","0.0001","90","","114.168","0.002","90","","1302.63","0.04","159.99","0.1","159.99","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C24 H38 N2 O9 -","- C24 H38 N2 O9 -","- C48 H76 N4 O18 -","2","1","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","x-ray","1.54184","CuKα","","0.0429","0.0422","","","0.111","0.1114","","","","","","1.104","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550457","6.0401","0.0003","29.3553","0.0008","7.3828","0.0003","90","","112.806","0.005","90","","1206.7","0.1","159.99","0.1","160.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C10 H16 N2 O4 -","- C10 H16 N2 O4 -","- C40 H64 N8 O16 -","4","2","","Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard","Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients","IUCrJ","2019","6","1","145","151","10.1107/S2052252518017876","","","1.54184","CuKα","","0.0787","0.0676","","","0.1823","0.1902","","","","","","1.092","","","","has coordinates","301780","2025-08-18","21:43:22",""
"1550520","14.0525","0.0003","7.8134","0.0001","12.8242","0.0002","90","","91.848","0.002","90","","1407.34","0.04","129.9","0.1","129.9","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tyraminium violurate monohydrate","'2-(4-hydroxyphenyl)ethanaminium [(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)amino]oxidanide hydrate'","","- C12 H16 N4 O6 -","- C12 H16 N4 O6 -","- C48 H64 N16 O24 -","4","1","YC5016","Gryl, Marlena; Rydz, Agnieszka; Wojnarska, Joanna; Krawczuk, Anna; Kozieł, Marcin; Seidler, Tomasz; Ostrowska, Katarzyna; Marzec, Monika; Stadnicka, Katarzyna Marta","Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate","IUCrJ","2019","6","2","","","10.1107/S2052252518017037","","","0.71073","MoKα","","0.0581","0.04","","","0.0888","0.0989","","","","","","1.052","","","","has coordinates","213314","2020-10-21","18:00:00",""
"1550521","6.8711","0.0013","15.119","0.002","11.884","0.002","90","","91.858","0.016","90","","1233.9","0.4","130","1","130","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tyraminium violurate","'2-(4-hydroxyphenyl)ethanaminium [(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)amino]oxidanide'","","- C12 H14 N4 O5 -","- C12 H14 N4 O5 -","- C48 H56 N16 O20 -","4","1","YC5016","Gryl, Marlena; Rydz, Agnieszka; Wojnarska, Joanna; Krawczuk, Anna; Kozieł, Marcin; Seidler, Tomasz; Ostrowska, Katarzyna; Marzec, Monika; Stadnicka, Katarzyna Marta","Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate","IUCrJ","2019","6","2","","","10.1107/S2052252518017037","","","0.71073","MoKα","","0.1865","0.0673","","","0.1472","0.1774","","","","","","0.875","","","","has coordinates","213314","2020-10-21","18:00:00",""
"1550522","13.2706","0.0012","7.651","0.0003","13.1269","0.0009","90","","102.097","0.008","90","","1303.22","0.16","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tyraminium violurate","","","- C12 H14 N4 O5 -","- C12 H14 N4 O5 -","- C48 H56 N16 O20 -","4","1","YC5016","Gryl, Marlena; Rydz, Agnieszka; Wojnarska, Joanna; Krawczuk, Anna; Kozieł, Marcin; Seidler, Tomasz; Ostrowska, Katarzyna; Marzec, Monika; Stadnicka, Katarzyna Marta","Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate","IUCrJ","2019","6","2","","","10.1107/S2052252518017037","","x-ray","1.54184","CuKα","","0.124","0.0807","","","0.2102","0.2533","","","","","","1.052","","","","has coordinates","213314","2020-10-21","18:00:00",""
"1551103","9.6559","0.0002","29.8416","0.0006","30.1248","0.0007","90","","98.54","0.001","90","","8584.1","0.3","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C8 H19 N O3 -","- C8 H19 N O3 -","- C256 H608 N32 O96 -","32","16","LQ5021","Khandavilli, U. B. Rao; Lusi, Matteo; Frawley, Patrick J.","Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates","IUCrJ","2019","6","4","","","10.1107/S2052252519004755","","","1.54178","CuKα","","0.0641","0.0482","","","0.1206","0.1344","","","","","","1.012","","","","has coordinates","301780","2025-08-18","21:43:23",""
"1551104","9.566","0.007","7.44","0.006","15.911","0.012","90","","101.54","0.03","90","","1109.5","1.5","298","2","298","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C8 H19 N O3 -","- C8 H19 N O3 -","- C32 H76 N4 O12 -","4","1","","Khandavilli, U. B. Rao; Lusi, Matteo; Frawley, Patrick J.","Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates","IUCrJ","2019","6","4","","","10.1107/S2052252519004755","","","0.71073","MoKα","","0.079","0.0586","","","0.1313","0.141","","","","","","1.063","","","","has coordinates","215440","2020-10-21","18:00:00",""
"1551412","8.949","0.0005","15.4457","0.0007","19.2674","0.0008","90","","90","","90","","2663.2","0.2","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C16 H36 N8 Ni O13 -","- C16 H36 N8 Ni O13 -","- C64 H144 N32 Ni4 O52 -","4","1","LQ5022","Christensen, Jeppe; Horton, Peter N.; Bury, Charles S.; Dickerson, Joshua L.; Taberman, Helena; Garman, Elspeth F.; Coles, Simon J.","Radiation damage in small-molecule crystallography: fact not fiction","IUCrJ","2019","6","4","","","10.1107/S2052252519006948","","x-ray","0.71073","MoKα","K-L~3~","0.1363","0.0709","","","0.1173","0.1383","","","","","","1.013","","","","has coordinates,has disorder","215950","2020-10-21","18:00:00",""
"1551854","14.5182","0.0015","8.2844","0.0012","17.8349","0.0018","90","","93.899","0.009","90","","2140.1","0.4","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","CEL2HP","","","- C22 H19 F3 N4 O3 S -","- C22 H19 F3 N4 O3 S -","- C88 H76 F12 N16 O12 S4 -","4","1","LQ5020","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0968","0.0494","","","0.0891","0.1082","","","","","","0.987","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551855","10.0694","0.0008","10.6113","0.001","12.6499","0.0014","113.451","0.01","100.897","0.008","101.744","0.007","1157.9","0.2","298","2","298","2","","","","","","","","6","P -1","-P 1","2","CELMeHP","","","- C23 H21 F3 N4 O3 S -","- C23 H21 F3 N4 O3 S -","- C46 H42 F6 N8 O6 S2 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.103","0.0675","","","0.178","0.2048","","","","","","1.033","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551856","7.4563","0.0009","13.01","0.0015","13.7231","0.0016","100.17","0.002","95.715","0.002","104.444","0.002","1254.4","0.3","298","2","298","","","","","","","","","6","P -1","-P 1","2","CELMeTFHP","","","- C24 H20 F6 N4 O3 S -","- C24 H20 F6 N4 O3 S -","- C48 H40 F12 N8 O6 S2 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0624","0.0527","","","0.1321","0.1381","","","","","","1.08","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551857","7.6112","0.0009","11.3462","0.0014","15.1063","0.0018","105.897","0.002","102.702","0.002","101.93","0.002","1173.4","0.2","298","2","298","","","","","","","","","6","P -1","-P 1","2","CELOMeHP","","","- C23 H21 F3 N4 O4 S -","- C23 H21 F3 N4 O4 S -","- C46 H42 F6 N8 O8 S2 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0694","0.0614","","","0.1668","0.1735","","","","","","1.035","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551858","23.819","0.003","8.4372","0.0005","23.45","0.002","90","","123.868","0.016","90","","3913","1","298","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","FUROS2PY","","","- C17 H21 Cl N3 O6.5 S -","- C17 H21.5 Cl N3 O6.5 S -","- C136 H172 Cl8 N24 O52 S8 -","8","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0726","0.0596","","","0.1601","0.1718","","","","","","1.058","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1551859","8.5442","0.0006","11.3615","0.0008","12.1409","0.0008","63.447","0.001","88.724","0.001","75.712","0.001","1016.37","0.12","298","2","298.15","","","","","","","","","6","P -1","-P 1","2","FUROSCPR","","","- C18 H22 Cl N3 O6 S -","- C18 H22 Cl N3 O6 S -","- C36 H44 Cl2 N6 O12 S2 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0601","0.0543","","","0.1514","0.1566","","","","","","1.066","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551860","11.116","0.005","8.447","0.002","21.388","0.007","90","","93.12","0.03","90","","2005.3","1.2","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","FUROSVLM","","","- C17 H22 Cl N3 O7 S -","- C17 H22 Cl N3 O7 S -","- C68 H88 Cl4 N12 O28 S4 -","4","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.1472","0.065","","","0.0875","0.1141","","","","","","0.987","","","","has coordinates","216498","2020-10-21","18:00:00",""
"1551861","6.8039","0.0005","13.5399","0.0008","18.8949","0.0013","90","","113.113","0.009","90","","1601","0.2","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","HCT2HPFORMI","","","- C12 H13 Cl N4 O5 S2 -","- C12 H13 Cl N4 O5 S2 -","- C48 H52 Cl4 N16 O20 S8 -","4","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","1.54184","CuKα","","0.079","0.0717","","","0.1946","0.1991","","","","","","1.155","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551862","29.442","0.004","7.3421","0.0009","7.0867","0.0007","90","","90","","90","","1531.9","0.3","298","2","298","2","","","","","","","","6","P n a 21","P 2c -2n","33","HCTHPFORMII","","","- C12 H13 Cl N4 O5 S2 -","- C12 H13 Cl N4 O5 S2 -","- C48 H52 Cl4 N16 O20 S8 -","4","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.1302","0.0805","","","0.1161","0.1278","","","","","","1.09","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551863","8.693","0.0006","10.6472","0.0007","12.8556","0.0009","113.672","0.001","98.9","0.001","95.358","0.001","1060.61","0.13","100","2","100.15","","","","","","","","","6","P -1","-P 1","2","HCTVLM12","","","- C17 H26 Cl N5 O6 S2 -","- C17 H26 Cl N5 O6 S2 -","- C34 H52 Cl2 N10 O12 S4 -","2","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0322","0.0313","","","0.0813","0.0821","","","","","","1.055","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551864","11.8873","0.0012","19.315","0.002","21.733","0.002","90","","90","","90","","4990","0.9","298","2","298.15","","","","","","","","","6","P b c a","-P 2ac 2ab","61","HCTCPR12","","","- C19 H30 Cl N5 O6 S2 -","- C19 H30 Cl N5 O6 S2 -","- C152 H240 Cl8 N40 O48 S16 -","8","1","","Bolla, Geetha; Nangia, Ashwini","Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides","IUCrJ","2019","6","4","","","10.1107/S2052252519005037","","","0.71073","MoKα","","0.0405","0.0359","","","0.0971","0.1016","","","","","","1.031","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552087","19.98","","20.43","","13.61","","90","","90","","90","","5555.48","","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","ZSM-5","Si-MFI","","- O192 Si96 -","- O192 Si96 -","- O192 Si96 -","1","0.125","FC5033","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.2603","0.2178","","","0.5024","0.5448","","","","","","1.405","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552088","20.58","","19.6","","13.74","","90","","90","","90","","5542.28","","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","ZSM-5","Si-MFI","","- O192 Si96 -","- O192 Si96 -","- O192 Si96 -","1","0.125","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.3058","0.2385","","","0.5479","0.5875","","","","","","1.597","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552089","20.39","","20.08","","13.57","","90","","90","","90","","5555.98","","293","2","293","2","","","","","","","","2","P n m a","-P 2ac 2n","62","ZSM-5","Si-MFI","","- O192 Si96 -","- O192 Si96 -","- O192 Si96 -","1","0.125","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.2273","0.196","","","0.446","0.4735","","","","","","1.075","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552090","18.12","","20","","7.7","","90","","90","","90","","2790.48","","293","2","293","2","","","","","","","","2","C m c m","-C 2c 2","63","Mordenite","Si-MOR","","- O128 Si64 -","- O96 Si48 -","- O96 Si48 -","1","0.0625","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.3181","0.291","","","0.6105","0.6472","","","","","","2.159","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552091","55.07","","55.07","","55.07","","90","","90","","90","","167011","","293","2","293","2","","","","","","","","2","I m -3 m","-I 4 2 3","229","PST-20","PST-20","","- O5280 Si2640 -","- O5280 Si2640 -","- O5280 Si2640 -","1","0.0104167","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.5294","0.49","","","0.8459","0.8583","","","","","","3.224","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552092","45.07","","45.07","","45.07","","90","","90","","90","","91550.9","","293","2","293","2","","","","","","","","2","I m -3 m","-I 4 2 3","229","ZSM-25","Si-MWF","","- O2880 Si1440 -","- O2880 Si1440 -","- O2880 Si1440 -","1","0.0104167","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.5268","0.4863","","","0.8264","0.8448","","","","","","3.065","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552093","16.5","0.4","16.5","0.4","29.8","0.8","90","","90","","90","","8113","4","293","2","293","2","","","","","","","","4","I -4 2 m","I -4 2","121","PCN-416","PCN-416","","- C192 O96.16 Ti16 Zr4 -","- C192 O96.16 Ti16 Zr4 -","- C192 O96.16 Ti16 Zr4 -","1","0.0625","","Wang, Bin; Zou, Xiaodong; Smeets, Stef","Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination","IUCrJ","2019","6","5","","","10.1107/S2052252519007681","","","0.0251","electron","","0.2785","0.2163","","","0.4738","0.5351","","","","","","1.301","","","","has coordinates","216970","2020-10-21","18:00:00",""
"1552292","23.354","0.003","5.6449","0.0007","7.7373","0.001","90","","90","","90","","1020","0.2","190","2","190","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C13 H11 N O -","- C13 H11 N O -","- C52 H44 N4 O4 -","4","1","YC5020","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","","0.71073","MoKα","","0.0938","0.0414","","","0.064","0.0757","","","","","","1.019","","","","has coordinates","301780","2025-08-18","21:43:26",""
"1552293","10.5366","0.0011","7.4255","0.0007","31.091","0.003","90","","90","","90","","2432.5","0.4","190","2","190","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H13 N O2 -","- C15 H13 N O2 -","- C120 H104 N8 O16 -","8","1","","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","","0.71073","MoKα","","0.0917","0.0565","","","0.1605","0.18","","","","","","1.087","","","","has coordinates","301780","2025-08-18","21:43:26",""
"1552294","9.3954","0.0009","10.055","0.002","19.911","0.002","101.278","0.005","92.285","0.005","111.552","0.005","1702.8","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H30 I2 N2 O6 -","- C36 H30 I2 N2 O6 -","- C72 H60 I4 N4 O12 -","2","1","","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","","0.71073","MoKα","","0.0906","0.0369","","","0.0834","0.1199","","","","","","1.017","","","","has coordinates","301780","2025-08-18","21:43:26",""
"1552295","21.7663","0.001","9.8526","0.0005","16.269","0.0007","90","","102.198","0.002","90","","3410.2","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 I2 N2 O6 -","- C36 H30 I2 N2 O6 -","- C144 H120 I8 N8 O24 -","4","1","","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","x-ray","1.2399","synchrotron","","0.0627","0.059","","","0.1651","0.1684","","","","","","1.048","","","","has coordinates","301780","2025-08-18","21:43:26",""
"1552296","19.7244","0.0019","12.392","0.0012","35.75","0.003","90","","99.796","0.006","90","","8610.8","1.4","190","2","190","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C26 H22 N2 O2 -","- C26 H22 N2 O2 -","- C416 H352 N32 O32 -","16","2","","Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard","Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds","IUCrJ","2019","6","6","","","10.1107/S2052252519011382","","","0.71073","MoKα","","0.0756","0.0566","","","0.1402","0.1485","","","","","","1.047","","","","has coordinates,has disorder","301780","2025-08-18","21:43:26",""
"1552401","5.5482","0.0017","12.167","0.003","24.556","0.006","90","","90","","90","","1657.7","0.8","113","2","113","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C18 H26 N2 O2 -","- C18 H26 N2 O2 -","- C72 H104 N8 O8 -","4","0.5","LQ5023","Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun","Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol–piperazine","IUCrJ","2019","6","6","","","10.1107/S2052252519012363","","","0.71073","MoKα","","0.0563","0.0441","","","0.1171","0.1238","","","","","","1.055","","","","has coordinates","301780","2025-08-18","21:43:26",""
"1552402","5.6352","0.0008","13.4281","0.0017","11.2825","0.0015","90","","93.703","0.003","90","","852","0.2","133","2","133","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H26 N2 O2 -","- C18 H26 N2 O2 -","- C36 H52 N4 O4 -","2","0.5","LQ5023","Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun","Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol–piperazine","IUCrJ","2019","6","6","","","10.1107/S2052252519012363","","","0.71073","MoKα","","0.0445","0.0412","","","0.1226","0.126","","","","","","1.065","","","","has coordinates","301780","2025-08-18","21:43:26",""
"1552403","5.9035","0.001","8.3771","0.0016","21.98","0.004","90","","90","","90","","1087","0.3","113","2","113","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H18 N2 O -","- C11 H18 N2 O -","- C44 H72 N8 O4 -","4","1","LQ5023","Wang, Na; Huang, Xin; Chen, Lihang; Yang, Jinyue; Li, Xin; Ma, Jiayuan; Bao, Ying; Li, Fei; Yin, Qiuxiang; Hao, Hongxun","Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol–piperazine","IUCrJ","2019","6","6","","","10.1107/S2052252519012363","","","0.71073","MoKα","","0.0278","0.0273","","","0.0754","0.0758","","","","","","1.071","","","","has coordinates","301780","2025-08-18","21:43:26",""