# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-29T21:05:34+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 = 11 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
"1570302","23.295","0.004","10.179","0.002","10.6479","0.0019","90","","97.284","0.006","90","","2504.5","0.8","170","","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 F N4 O4 -","- C27 H33 F N4 O4 -","- C108 H132 F4 N16 O16 -","4","1","LQ5053","Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting","The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.","IUCrJ","2024","11","Pt 1","23","33","10.1107/S2052252523009582","","","0.71073","MoKα","","0.1746","0.0974","","","0.2334","0.2707","","","","","","1.109","","","","has coordinates","289698","2024-02-05","12:10:56",""
"1570303","26.953","0.011","10.08","0.004","10.753","0.004","90","","92.658","0.012","90","","2918","2","170","","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C31 H41 F N4 O4 -","- C31 H41 F N4 O4 -","- C124 H164 F4 N16 O16 -","4","1","","Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting","The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.","IUCrJ","2024","11","Pt 1","23","33","10.1107/S2052252523009582","","","0.71073","MoKα","","0.1921","0.0827","","","0.1807","0.2323","","","","","","1.011","","","","has coordinates","289698","2024-02-05","12:10:57",""
"1570304","31.029","0.003","9.9381","0.001","10.8384","0.0011","90","","99.374","0.003","90","","3297.6","0.6","170","","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C35 H49 F N4 O4 -","- C35 H49 F N4 O4 -","- C140 H196 F4 N16 O16 -","4","1","","Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting","The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.","IUCrJ","2024","11","Pt 1","23","33","10.1107/S2052252523009582","","","0.71073","MoKα","","0.1392","0.059","","","0.1112","0.1483","","","","","","1.051","","","","has coordinates","289698","2024-02-05","12:10:57",""
"1570305","34.188","0.003","9.828","0.0009","10.8068","0.0009","90","","92.992","0.003","90","","3626.1","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C39 H57 F N4 O4 -","- C39 H57 F N4 O4 -","- C156 H228 F4 N16 O16 -","4","1","","Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting","The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.","IUCrJ","2024","11","Pt 1","23","33","10.1107/S2052252523009582","","","0.71073","MoKα","","0.1155","0.0556","","","0.1165","0.1462","","","","","","1.016","","","","has coordinates","289698","2024-02-05","12:10:57",""
"1570433","5.5541","0.0004","6.6179","0.0011","6.964","0.003","90","","103.835","0.019","90","","248.55","0.12","295","2","295","2","","","3300000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C8 H24 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0776","0.0708","","","0.1861","0.1927","","","","","","1.204","","","","has coordinates","289697","2024-02-05","12:10:00",""
"1570434","5.5277","0.0004","6.527","0.01","6.8941","0.0005","90","","103.869","0.006","90","","241.5","0.4","295","2","295","2","","","3900000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C8 H24 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0728","0.069","","","0.1661","0.1724","","","","","","1.192","","","","has coordinates","289697","2024-02-05","12:10:09",""
"1570435","5.5073","0.0004","6.493","0.005","6.8431","0.0008","90","","103.848","0.008","90","","237.59","0.19","295","2","295","2","","","4300000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C8 H24 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0566","0.0525","","","0.1326","0.1399","","","","","","1.181","","","","has coordinates","289697","2024-02-05","12:10:16",""
"1570436","4.3394","0.0012","8.414","0.002","12.821","0.006","90.55","0.04","93.89","0.06","90.83","0.02","467","0.3","295","2","295","2","","","4500000","","","","","3","P -1","-P 1","2","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C16 H48 O8 -","8","4","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0628","0.0554","","","0.1474","0.1553","","","","","","1.131","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570437","4.2888","0.0017","8.3045","0.0018","12.7912","0.0013","90.249","0.012","93.92","0.02","90.14","0.03","454.5","0.2","295","2","295","2","","","5600000","","","","","3","P -1","-P 1","2","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C16 H48 O8 -","8","4","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.1296","0.1173","","","0.2518","0.2604","","","","","","1.135","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570438","4.25","0.004","8.198","0.003","12.6105","0.0019","90.641","0.019","93.97","0.03","90.04","0.05","438.3","0.4","295","2","295","2","","","7300000","","","","","3","P -1","-P 1","2","","dimethyl ether","","- C2 H6 O -","- C2 H6 O -","- C16 H48 O8 -","8","4","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.1062","0.0793","","","0.1688","0.1868","","","","","","1.055","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570439","6.8268","0.0003","8.1428","0.0017","7.7731","0.0003","90","","93.443","0.004","90","","431.32","0.09","295","2","295","2","","","1850000","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0403","0.0353","","","0.095","0.0988","","","","","","1.121","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570440","6.7948","0.0003","8.0952","0.0012","7.7259","0.0002","90","","93.621","0.003","90","","424.12","0.07","295","2","295","2","","","2150000","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0367","0.0327","","","0.0883","0.0928","","","","","","1.168","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570441","6.7759","0.0003","8.0552","0.0014","7.6873","0.0002","90","","93.713","0.003","90","","418.7","0.08","295","2","295","2","","","2450000","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0421","0.039","","","0.1069","0.111","","","","","","1.138","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570442","6.7612","0.0003","8.0271","0.0015","7.6687","0.0003","90","","93.784","0.004","90","","415.29","0.08","295","2","295","2","","","2650000","","","","","3","P 1 21/c 1","-P 2ybc","14","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0423","0.0388","","","0.1073","0.111","","","","","","1.088","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570443","7.7073","0.0012","4.0885","0.0004","13.233","0.002","90","","93.793","0.016","90","","416.08","0.1","295","2","295","2","","","2650000","","","","","3","I 1 2/a 1","-I 2ya","15","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C16 H40 O4 -","4","0.5","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0417","0.0371","","","0.1052","0.1085","","","","","","1.13","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570444","5.1196","0.0004","5.6659","0.001","7.2999","0.0004","97.275","0.008","102.728","0.006","96.747","0.01","202.56","0.04","295","2","295","2","","","2800000","","","","","3","P -1","-P 1","2","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0419","0.0388","","","0.098","0.1","","","","","","1.179","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570445","5.0809","0.0005","5.6329","0.001","7.2451","0.001","97.382","0.013","102.749","0.01","97.002","0.011","198.13","0.05","295","2","295","2","","","3450000","","","","","3","P -1","-P 1","2","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.1071","0.1011","","","0.338","0.3608","","","","","","1.788","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570446","5.072","0.003","5.629","0.002","7.215","0.005","97.43","0.05","102.91","0.06","97.15","0.05","196.6","0.2","295","2","295","2","","","3700000","","","","","3","P -1","-P 1","2","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0553","0.0489","","","0.1344","0.1407","","","","","","1.166","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570447","5.0182","0.0019","5.575","0.003","7.136","0.003","97.36","0.04","102.81","0.03","97.72","0.04","190.31","0.15","295","2","295","2","","","4900000","","","","","3","P -1","-P 1","2","","diethyl ether","","- C4 H10 O -","- C4 H10 O -","- C8 H20 O2 -","2","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0739","0.061","","","0.1665","0.1816","","","","","","1.086","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570448","9.416","0.004","4.1817","0.0003","15.579","0.007","90","","101.23","0.05","90","","601.7","0.4","295","2","295","2","","","1700000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0661","0.0455","","","0.1296","0.1513","","","","","","1.077","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570449","9.368","0.008","4.1229","0.0004","15.434","0.004","90","","100.84","0.06","90","","585.5","0.5","295","2","295","2","","","2100000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0723","0.0524","","","0.1255","0.1416","","","","","","1.053","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570450","9.293","0.007","4.0686","0.0002","15.1855","0.001","90","","100.35","0.03","90","","564.8","0.4","295","2","295","2","","","2800000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0591","0.0456","","","0.1256","0.1447","","","","","","1.082","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570451","9.198","0.009","4.0064","0.0003","14.9459","0.0015","90","","99.54","0.04","90","","543.2","0.5","295","2","295","2","","","3850000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0424","0.0308","","","0.081","0.09","","","","","","1.111","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570452","9.099","0.012","3.9465","0.0003","14.649","0.008","90","","98.32","0.1","90","","520.5","0.8","295","2","295","2","","","5300000","","","","","3","P 1 21/c 1","-P 2ybc","14","","dipropyl ether","","- C6 H14 O -","- C6 H14 O -","- C24 H56 O4 -","4","1","","Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin","Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.","IUCrJ","2024","11","Pt 1","57","61","10.1107/S2052252523009995","","","0.71073","MoKα","","0.0666","0.0469","","","0.1081","0.1229","","","","","","1.06","","","","has coordinates","289697","2024-02-05","12:10:17",""
"1570607","25","0.003","25","0.003","25","0.003","90","","90","","90","","15625","3","293","2","293","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Zeolite Y","","- Na0.23 O2.17 Si1.04 -","- Na0.234783 O2.17391 Si1.04348 -","- Na43.2 O400 Si192 -","184","0.958333","OF5002","Hogan-Lamarre, Pascal; Luo, Yi; Bücker, Robert; Miller, R. J. Dwayne; Zou, Xiaodong","STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials.","IUCrJ","2024","11","Pt 1","62","72","10.1107/S2052252523009661","","electron","0.0251","electron","","0.2498","0.22","","","0.4966","0.5144","","","","","","1.621","","","","has coordinates","294012","2024-08-06","22:09:24",""
"1570608","25","0.003","25","0.003","25","0.003","90","","90","","90","","15625","3","293","2","293","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Zeolite Y","","- Na21.6 O201.92 Si96 -","- Na21.6 O201.92 Si96 -","- Na43.2 O403.84 Si192 -","2","0.0104167","","Hogan-Lamarre, Pascal; Luo, Yi; Bücker, Robert; Miller, R. J. Dwayne; Zou, Xiaodong","STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials.","IUCrJ","2024","11","Pt 1","62","72","10.1107/S2052252523009661","","electron","0.0196","electron","","0.3127","0.301","","","0.6077","0.6136","","","","","","2.052","","","","has coordinates","294012","2024-08-06","22:09:24",""
"1570609","43.269","0.005","43.269","0.005","43.269","0.005","90","","90","","90","","81008","16","293","2","293","2","","","","","","","","3","I -4 3 m","I -4 2 3","217","","ZSM-25","","- Na156 O2880 Si1440 -","- Na156 O2880 Si1440 -","- Na156 O2880 Si1440 -","1","0.0208333","","Hogan-Lamarre, Pascal; Luo, Yi; Bücker, Robert; Miller, R. J. Dwayne; Zou, Xiaodong","STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials.","IUCrJ","2024","11","Pt 1","62","72","10.1107/S2052252523009661","","electron","0.0196","electron","","0.3351","0.2684","","","0.5468","0.5815","","","","","","1.566","","","","has coordinates","294012","2024-08-06","22:09:24",""
"1571086","5.1722","0.0004","11.4102","0.0009","12.6516","0.0011","76.401","0.004","85.975","0.004","80.371","0.004","715.12","0.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H11 Br N2 O4 -","- C15 H11 Br N2 O4 -","- C30 H22 Br2 N4 O8 -","2","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.045","0.0372","","","0.0916","0.0976","","","","","","1.086","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571087","28.3874","0.001","4.9666","0.0002","21.326","0.0007","90","","95.807","0.002","90","","2991.3","0.19","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H11 F3 N2 O4 -","- C16 H11 F3 N2 O4 -","- C128 H88 F24 N16 O32 -","8","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.0327","0.0315","","","0.093","0.0942","","","","","","1.037","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571088","8.5818","0.0003","21.8411","0.0007","7.7116","0.0002","90","","95.273","0.001","90","","1439.31","0.08","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 N2 O4 -","- C16 H14 N2 O4 -","- C64 H56 N8 O16 -","4","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.0586","0.0467","","","0.1196","0.1277","","","","","","1.089","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571089","11.6158","0.0003","7.6829","0.0002","16.7602","0.0004","90","","103.279","0.001","90","","1455.74","0.06","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H13 N O6 -","- C17 H13 N O6 -","- C68 H52 N4 O24 -","4","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.0411","0.0385","","","0.1073","0.1099","","","","","","1.057","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571090","26.172","0.003","3.9741","0.0004","11.4267","0.0011","90","","90","","90","","1188.5","0.2","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C12 H9 N4 O4 -","- C12 H10 N4 O4 -","- C48 H40 N16 O16 -","4","1","","Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer","Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.","IUCrJ","2024","11","2","224","236","10.1107/S2052252524001416","","","1.54178","CuKα","","0.1295","0.071","","","0.152","0.1769","","","","","","1.063","","","","has coordinates","290341","2024-03-05","20:46:43",""
"1571127","19.5688","0.0009","4.0772","0.0003","15.9523","0.0008","90","","104.783","0.005","90","","1230.64","0.13","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","1.54184","CuKα","","0.0695","0.0369","","","0.0763","0.1108","","","","","","1.0846","","","","has coordinates","290321","2024-03-05","20:38:47",""
"1571128","19.55","0.005","4.0396","0.0003","15.854","0.005","90","","104.96","0.04","90","","1209.6","0.5","298","2","298","2","","","140000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.227","0.0802","","","0.1594","0.2245","","","","","","0.997","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571129","19.561","0.008","4.001","0.0005","15.776","0.009","90","","105.08","0.06","90","","1192.2","0.9","298","2","298","2","","","250000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2939","0.0655","","","0.0931","0.1488","","","","","","1.027","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571130","19.582","0.007","3.9289","0.0004","15.625","0.006","90","","105.3","0.05","90","","1159.5","0.7","298","2","298","2","","","480000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1837","0.0614","","","0.128","0.1744","","","","","","1.007","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571131","19.581","0.006","3.9351","0.0005","15.64","0.007","90","","105.31","0.04","90","","1162.3","0.7","298","2","298","2","","","660000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.3008","0.0891","","","0.1829","0.2754","","","","","","0.97","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571132","19.604","0.005","3.8747","0.0003","15.531","0.004","90","","105.37","0.03","90","","1137.5","0.5","298","2","298","2","","","710000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1674","0.0554","","","0.1101","0.1502","","","","","","1.078","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571133","19.612","0.005","3.8444","0.0003","15.462","0.004","90","","105.61","0.03","90","","1122.8","0.4","298","2","298","2","","","870000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1777","0.0639","","","0.1282","0.177","","","","","","1.078","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571134","19.598","0.009","3.8374","0.0005","15.442","0.009","90","","105.76","0.07","90","","1117.7","0.9","298","2","298","2","","","1030000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2159","0.0739","","","0.1011","0.1349","","","","","","1.031","","","","has coordinates","290321","2024-03-05","20:38:49",""
"1571135","19.631","0.005","3.7932","0.0003","15.352","0.004","90","","105.95","0.03","90","","1099.2","0.4","298","2","298","2","","","1320000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2055","0.0616","","","0.1014","0.1384","","","","","","1.053","","","","has coordinates,has disorder","290321","2024-03-05","20:38:49",""
"1571136","19.635","0.003","3.7664","0.0002","15.296","0.003","90","","106.03","0.02","90","","1087.2","0.3","298","2","298","2","","","1540000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.162","0.0632","","","0.0851","0.1126","","","","","","1.059","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571137","19.647","0.004","3.7198","0.0003","15.191","0.004","90","","106.21","0.03","90","","1066.1","0.4","298","2","298","2","","","1740000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1554","0.0699","","","0.1377","0.1798","","","","","","1.033","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571138","19.647","0.006","3.7375","0.0004","15.222","0.006","90","","106.12","0.04","90","","1073.8","0.6","298","2","298","2","","","1830000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2104","0.0665","","","0.1012","0.1544","","","","","","1.047","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571139","19.662","0.009","3.7264","0.0006","15.211","0.01","90","","106.16","0.07","90","","1070.5","1","298","2","298","2","","","1950000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2318","0.0765","","","0.1312","0.1944","","","","","","1.032","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571140","19.648","0.017","3.7139","0.0011","15.171","0.017","90","","106.08","0.12","90","","1063.7","1.7","298","2","298","2","","","2100000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2259","0.0785","","","0.1641","0.2363","","","","","","0.974","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571141","19.67","0.005","3.6881","0.0003","15.112","0.005","90","","106.48","0.04","90","","1051.3","0.5","298","2","298","2","","","2190000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.245","0.0925","","","0.1432","0.2146","","","","","","1.095","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571142","19.687","0.013","3.6609","0.0007","15.043","0.013","90","","106.48","0.09","90","","1039.6","1.2","298","2","298","2","","","2470000","20000","","","","4","C 1 2/c 1","-C 2yc","15","","Malonic acid 4,4'-bipyridyl","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","0.5","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2347","0.0735","","","0.0751","0.111","","","","","","1.008","","","","has coordinates,has disorder","290321","2024-03-05","20:38:50",""
"1571143","8.412","0.004","7.9665","0.0011","15.576","0.009","90","","103.33","0.06","90","","1015.7","0.8","298","5","298","5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,4'-bipyridine hydrogen malonate","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","1","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.1954","0.0617","","","0.1093","0.1621","","","","","","1.023","","","","has coordinates","290321","2024-03-05","20:38:50",""
"1571144","8.438","0.006","7.9032","0.0014","15.425","0.01","90","","103.18","0.08","90","","1001.6","1","298","2","298","2","","","3040000","20000","","","","4","P 1 21/c 1","-P 2ybc","14","","4,4'-bipyridine hydrogen malonate","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","1","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2782","0.064","","","0.0942","0.162","","","","","","0.911","","","","has coordinates","290321","2024-03-05","20:38:50",""
"1571145","8.4","0.01","7.886","0.003","15.389","0.019","90","","103.93","0.14","90","","989.4","1.8","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,4'-bipyridine malonate","","- C13 H12 N2 O4 -","- C13 H12 N2 O4 -","- C52 H48 N8 O16 -","4","1","YC5045","Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel","The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.","IUCrJ","2024","11","2","168","181","10.1107/S2052252524000344","","x-ray","0.71073","MoKα","","0.2481","0.095","","","0.1442","0.2162","","","","","","1.017","","","","has coordinates","290321","2024-03-05","20:38:50",""
"1571262","13.1931","","13.214","","6.213","","90","","90","","90","","1083.14","","100","","100","","","","","","","","","4","I b a m","-I 2 2c","72","1-methyluracil","","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","OF5004","Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria","Dynamical refinement with multipolar electron scattering factors.","IUCrJ","2024","11","3","","","10.1107/S2052252524001763","","electron","0.0251","electron","","0.1355","0.0953","","","0.1001","0.1032","","","","0","0","2.8854","","","","has coordinates","290612","2024-03-23","03:14:56",""
"1571263","13.1931","","13.214","","6.213","","90","","90","","90","","1083.14","","100","","100","","","","","","","","","4","I b a m","-I 2 2c","72","1-methyluracil","","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","OF5004","Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria","Dynamical refinement with multipolar electron scattering factors.","IUCrJ","2024","11","3","","","10.1107/S2052252524001763","","electron","0.0251","electron","","0.1273","0.0892","","","0.0959","0.0988","","","","0","0","2.76","","","","has coordinates","290612","2024-03-23","03:14:57",""
"1571264","13.1931","","13.214","","6.213","","90","","90","","90","","1083.14","","100","","100","","","","","","","","","4","I b a m","-I 2 2c","72","1-methyluracil","","","- C5 H6 N2 O2 -","- C5 H6 N2 O2 -","- C40 H48 N16 O16 -","8","0.5","OF5004","Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria","Dynamical refinement with multipolar electron scattering factors.","IUCrJ","2024","11","3","","","10.1107/S2052252524001763","","electron","0.0251","electron","","0.1257","0.0875","","","0.094","0.097","","","","0","0","2.7109","","","","has coordinates","290612","2024-03-23","03:14:57",""
"1571596","20.7","0.3","20.7","0.3","8.8","0.2","90","","90","","90","","3771","12","298","1","298","1","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- C41 H30 N4 O -","- C41 H28 N4 -","- C164 H112 N16 -","4","0.25","VQ5005","Bourda, Laurens; Bhandary, Subhrajyoti; Ito, Sho; Göb, Christian R; Van Der Voort, Pascal; Van Hecke, Kristof","Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003713","","electron","0.0251","transmissionelectronmicroscope","","0.1808","0.1372","","","0.3425","0.3793","","","","","","1.316","","","","has coordinates","291819","2024-05-11","01:57:53",""
"1571597","7.1511","0.00013","10.90793","0.00019","17.7744","0.0003","90","","102.494","0.0019","90","","1353.63","0.04","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","YC5047","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","x-ray","0.71073","MoKα","","0.0449","0.0254","","","0.0391","0.0421","","","","","","1.0435","","","","has coordinates","291821","2024-05-11","01:59:10",""
"1571598","7.235","0.0003","11.2573","0.0004","17.7365","0.0005","90","","103.701","0.003","90","","1403.47","0.09","293","1","293","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","1.54184","CuKα","","0.0691","0.0538","","","0.1169","0.125","","","","","","1.0709","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571599","7.235","0.0003","11.2573","0.0004","17.7365","0.0005","90","","103.701","0.003","90","","1403.47","0.09","287","11","293","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","1.54184","CuKα","","0.0572","0.042","","","0.0947","0.1037","","","","","","0.8879","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571600","6.9685","0.0002","10.7405","0.0004","17.5252","0.0006","90","","101.697","0.003","90","","1284.44","0.08","298","","298.15","","","","","","","Pressurized to 0.85 GPa.","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","0.41618","synchrotron","","0.0622","0.0364","","","0.074","0.0851","","","","","","1.0995","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571601","6.9685","0.0002","10.7405","0.0004","17.5252","0.0006","90","","101.697","0.003","90","","1284.44","0.08","298","","298.15","","","","","","","Pressurized to 0.85 GPa.","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","0.41618","synchrotron","","0.0604","0.0345","","","0.0695","0.0809","","","","","","1.0541","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571602","6.90862","0.00018","10.655","0.0005","17.4709","0.0007","90","","101.448","0.003","90","","1260.47","0.09","298","","298.15","","","","","","","Pressurized to 1.1 GPa.","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","0.41618","synchrotron","","0.0816","0.0506","","","0.1249","0.1508","","","","","","1.0863","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571603","6.8196","0.001","10.5519","0.0014","17.3617","0.0017","90","","100.735","0.012","90","","1227.5","0.3","298","","571.15","","","","","","","Pressurized to 1.7 GPa.","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C80 H56 O8 -","4","1","","Zwolenik, A.; Tchoń, D; Makal, A.","Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.","IUCrJ","2024","11","4","","","10.1107/S2052252524003634","","","0.41618","synchrotron","","0.1533","0.099","","","0.2757","0.3359","","","","","","1.1178","","","","has coordinates","291821","2024-05-11","01:59:11",""
"1571772","15.311","0.004","23.948","0.006","7.27","0.02","90","","90","","90","","2666","7","293","","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","ET(1)*6H2O","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate hexahydrate","","- C29 H21 N O7 -","- C29 H21 N O7 -","- C116 H84 N4 O28 -","4","0.5","LT5066","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.2641","0.1369","","","0.3215","0.3781","","","","","","1.276","","","","has coordinates","292200","2024-06-05","02:20:32",""
"1571773","10.4704","0.0011","19.8","0.03","13.3135","0.0015","90","","95.819","0.009","90","","2746","4","293","2","293","2","","","570000","","","","","4","P 1 21/n 1","-P 2yn","14","ET(1)*4CH3OH","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate tetramethanol solvate","","- C33 H37 N O5 -","- C33 H37 N O5 -","- C132 H148 N4 O20 -","4","1","","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.1681","0.0857","","","0.2285","0.2956","","","","","","1.035","","","","has coordinates","292200","2024-06-05","02:20:33",""
"1571774","10.425","0.003","19.26","0.07","13.112","0.004","90","","95.7","0.03","90","","2620","10","293","2","293","2","","","1170000","","","","","4","P 1 21/n 1","-P 2yn","14","ET(1)*4CH3OH","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate tetramethanol solvate","","- C33 H37 N O5 -","- C33 H37 N O5 -","- C132 H148 N4 O20 -","4","1","","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.2272","0.0795","","","0.1889","0.2803","","","","","","1.023","","","","has coordinates","292200","2024-06-05","02:20:34",""
"1571775","24.062","0.009","24.062","0.009","31.259","0.008","90","","90","","120","","15674","9","293","2","293","","","","240000","","","","","4","R 3 c :H","R 3 -2""c","161","ET(1)*4C2H5OH*H2O","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate ethanol solvate","","- C37 H45 N O6 -","- C37 H45 N O5.99997 -","- C666 H810 N18 O107.999 -","18","1","","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.3773","0.121","","","0.3073","0.4585","","","","","","0.974","","","","has coordinates","292200","2024-06-05","02:20:34",""
"1571776","23.645","0.008","23.645","0.008","30.91","0.02","90","","90","","120","","14966","12","293","","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","ET(1)*4C2H5OH*H2O","4-(2,4,6-triphenylpyridinium-1-yl)-phenolate ethanol solvate","","- C37 H45 N O6 -","- C37 H45 N O5.99997 -","- C666 H810 N18 O107.999 -","18","1","","Sobczak, Szymon; Katrusiak, Andrzej","Structural insight into piezo-solvatochromism of Reichardt's dye.","IUCrJ","2024","11","4","","","10.1107/S2052252524004603","","","0.71073","MoKα","","0.3771","0.1248","","","0.2723","0.4036","","","","","","0.952","","","","has coordinates","292200","2024-06-05","02:20:35",""
"1571818","23.913","0.002","7.635","0.0007","27.048","0.002","90","","93.244","0.007","90","","4930.4","0.7","100","0.1","100","0.1","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","(2',6'dimethoxy-[1,1'-biphenyl]-2-yl)methanol","","- C15 H16 O3 -","- C15 H16 O3 -","- C240 H256 O48 -","16","2","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1524","0.0797","","","0.2118","0.2463","","","","","","1.06","","","","has coordinates","292346","2024-06-13","02:33:06",""
"1571819","78.549","0.01","14.9682","0.0008","41.688","0.003","90","","99.709","0.011","90","","48312","8","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C115.57 H79.8 I18 N36 O1.52 Zn9 -","- C115.572 H79.8038 I17.9998 N36 O1.5144 Zn8.9999 -","- C924.576 H638.43 I143.998 N288 O12.1152 Zn71.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","K-L~3~","0.2071","0.1738","","","0.4738","0.5004","","","","","","1.035","","","","has coordinates,has disorder","292346","2024-06-13","02:33:08",""
"1571820","34.3474","0.0009","15.1342","0.0003","29.5974","0.0009","90","","100.42","0.002","90","","15131.6","0.7","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate","","- C46.36 H44.73 I6 N12 Zn3 -","- C46.3632 H44.7264 I6 N12 Zn3 -","- C370.906 H357.811 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0759","0.0641","","","0.1991","0.2075","","","","","","1.061","","","","has coordinates,has disorder","292346","2024-06-13","02:33:09",""
"1571821","78.299","0.004","14.9565","0.0003","41.6827","0.0016","90","","99.929","0.004","90","","48083","3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C127.68 H101.08 I18 N36 O2.2 Zn9 -","- C127.681 H101.082 I17.9998 N36 O2.2029 Zn8.9999 -","- C1021.45 H808.653 I143.998 N288 O17.6232 Zn71.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.2027","0.1602","","","0.4183","0.4444","","","","","","1.042","","","","has coordinates,has disorder","292346","2024-06-13","02:33:10",""
"1571822","34.4506","0.0011","15.0594","0.0004","30.1018","0.0014","90","","100.834","0.004","90","","15338.6","1","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9996 N12 Zn2.9998 -","- C288 H192 I47.9968 N96 Zn23.9984 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0702","0.0588","","","0.1837","0.1926","","","","","","1.065","","","","has coordinates,has disorder","292346","2024-06-13","02:33:11",""
"1571823","34.1537","0.0011","15.1026","0.0003","29.0899","0.0012","90","","99.542","0.004","90","","14797.2","0.8","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6 N12 Zn3 -","- C288 H192 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0862","0.0567","","","0.1605","0.1768","","","","","","0.986","","","","has coordinates,has disorder","292346","2024-06-13","02:33:12",""
"1571824","34.4353","0.0008","15.0604","0.0003","30.1558","0.0014","90","","100.809","0.003","90","","15361.6","0.9","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6.001 N12 Zn3.0005 -","- C288 H192 I48.008 N96 Zn24.004 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0636","0.0502","","","0.1527","0.1617","","","","","","1.071","","","","has coordinates,has disorder","292346","2024-06-13","02:33:12",""
"1571825","78.3675","0.0018","14.9505","0.0002","41.6842","0.0007","90","","99.853","0.002","90","","48118.2","1.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C117.5 H82.13 I18 N36 O1.9 Zn9 -","- C117.495 H82.128 I18.0002 N36 O1.899 Zn9.0001 -","- C939.96 H657.024 I144.002 N288 O15.192 Zn72.0008 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1937","0.167","","","0.4218","0.4374","","","","","","1.048","","","","has coordinates,has disorder","292346","2024-06-13","02:33:12",""
"1571826","34.4432","0.0011","15.0627","0.0004","30.2136","0.0014","90","","100.996","0.004","90","","15387.3","1","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate","","- C37.73 H27.46 I6 N12 Zn3 -","- C37.731 H27.462 I6 N12 Zn3 -","- C301.848 H219.696 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1114","0.0902","","","0.2797","0.297","","","","","","1.047","","","","has coordinates,has disorder","292346","2024-06-13","02:33:12",""
"1571827","78.371","0.002","14.9291","0.0004","41.6991","0.0013","90","","99.869","0.003","90","","48066","2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C123.96 H93.85 I18 N36 O2.16 Zn9 -","- C123.958 H93.8476 I18.0004 N36 O2.1576 Zn9.0002 -","- C991.666 H750.781 I144.003 N288 O17.2608 Zn72.0016 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1677","0.132","","","0.372","0.3966","","","","","","1.034","","","","has coordinates,has disorder","292346","2024-06-13","02:33:12",""
"1571828","34.0757","0.0018","15.0947","0.0006","29.186","0.002","90","","99.38","0.006","90","","14811.5","1.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9998 N12 Zn2.9999 -","- C288 H192 I47.9984 N96 Zn23.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1228","0.0918","","","0.3039","0.3413","","","","","","1.177","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571829","34.3094","0.0009","15.0823","0.0003","29.8583","0.001","90","","100.538","0.003","90","","15190","0.7","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6.0002 N12 Zn3.0001 -","- C288 H192 I48.0016 N96 Zn24.0008 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0763","0.0505","","","0.1443","0.156","","","","","","1.052","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571830","34.3373","0.0011","15.0894","0.0003","29.5872","0.0011","90","","100.291","0.003","90","","15083.4","0.8","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc cyclohexane solvate","","- C38.4 H28.81 I6 N12 Zn3 -","- C38.403 H28.806 I5.9984 N12 Zn2.9992 -","- C307.224 H230.448 I47.9872 N96 Zn23.9936 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0917","0.0746","","","0.2339","0.2527","","","","","","1.051","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571831","33.994","0.005","15.064","0.0007","29.295","0.005","90","","99.334","0.015","90","","14803","3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6 N12 Zn3 -","- C288 H192 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1738","0.1223","","","0.3725","0.4221","","","","","","1.266","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571832","34.2193","0.0011","15.073","0.0004","29.5041","0.0012","90","","99.979","0.003","90","","14987.6","0.9","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6.0014 N12 Zn3.0007 -","- C288 H192 I48.0112 N96 Zn24.0056 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0745","0.0597","","","0.196","0.2103","","","","","","1.102","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571833","34.3369","0.0012","15.0656","0.0004","29.814","0.0012","90","","100.46","0.003","90","","15166.7","0.9","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9998 N12 Zn2.9999 -","- C288 H192 I47.9984 N96 Zn23.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.08","0.0653","","","0.2153","0.2282","","","","","","1.095","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571834","34.494","0.0013","15.0307","0.0003","30.3347","0.0013","90","","101.054","0.004","90","","15435.8","1","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9996 N12 Zn2.9998 -","- C288 H192 I47.9968 N96 Zn23.9984 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1094","0.0844","","","0.272","0.2947","","","","","","1.093","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571835","34.7075","0.0008","14.9722","0.0003","31.1023","0.0009","90","","102.185","0.002","90","","15798.1","0.7","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C38.78 H26.97 I6 N12 O0.56 Zn3 -","- C38.7825 H26.968 I5.9998 N12 O0.5565 Zn2.9999 -","- C310.26 H215.744 I47.9984 N96 O4.452 Zn23.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1126","0.0936","","","0.3026","0.3224","","","","","","1.049","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571836","34.5442","0.0016","15.0184","0.0003","30.549","0.002","90","","101.346","0.005","90","","15539","1.3","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6 N12 Zn3 -","- C288 H192 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1127","0.092","","","0.2865","0.3057","","","","","","1.111","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571837","78.142","0.004","14.9754","0.0002","41.6691","0.0013","90","","99.702","0.004","90","","48064","3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C122.39 H90.76 I18 N36 O2.14 Zn9 -","- C122.389 H90.7644 I18.0002 N36 O2.1456 Zn9.0001 -","- C979.109 H726.115 I144.002 N288 O17.1648 Zn72.0008 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","K-L~3~","0.1697","0.1401","","","0.3562","0.3743","","","","","","1.062","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571838","34.4567","0.0017","15.0045","0.0004","30.444","0.002","90","","101.219","0.006","90","","15438.9","1.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexachloro-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6 N12 Zn3 -","- C288 H192 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1006","0.0791","","","0.2581","0.2769","","","","","","1.085","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571839","34.3531","0.0008","15.0637","0.0004","29.9781","0.0011","90","","100.634","0.003","90","","15246.8","0.8","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexachloro-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6.0057 N12 Zn3 -","- C288 H192 I48.0456 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0826","0.0708","","","0.2214","0.2322","","","","","","1.084","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571840","31.4246","0.0009","14.9857","0.0003","34.4395","0.0009","90","","101.976","0.003","90","","15865.2","0.7","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C78.84 H55.3 I12 N24 O1.37 Zn6 -","- C78.8445 H55.3008 I12 N24 O1.3689 Zn6 -","- C315.378 H221.203 I48 N96 O5.4756 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1408","0.0981","","","0.3081","0.3416","","","","","","1.033","","","","has coordinates,has disorder","292346","2024-06-13","02:33:13",""
"1571841","34.458","0.002","15.0078","0.0004","30.486","0.003","90","","101.242","0.007","90","","15463","1.9","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9998 N12 Zn2.9999 -","- C288 H192 I47.9984 N96 Zn23.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.115","0.0899","","","0.2952","0.3206","","","","","","1.117","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571842","78.5587","0.0018","14.9697","0.0002","41.6779","0.0006","90","","100.259","0.002","90","","48229.6","1.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C129.97 H101.68 I18 N36 O3.06 Zn9 -","- C129.965 H101.676 I18 N36 O3.0546 Zn9 -","- C1039.72 H813.408 I144 N288 O24.4368 Zn72 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0943","0.07","","","0.2201","0.2396","","","","","","1.045","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571843","78.8715","0.001","14.9502","0.0001","41.6531","0.0004","90","","100.102","0.001","90","","48353.6","0.8","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C119.57 H84.34 I18 N36 O2.31 Zn9 -","- C119.572 H84.344 I17.9998 N36 O2.3145 Zn8.9999 -","- C956.58 H674.752 I143.998 N288 O18.516 Zn71.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.112","0.094","","","0.2889","0.3037","","","","","","1.055","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571844","78.606","0.002","14.9668","0.0002","41.6349","0.0006","90","","100.127","0.002","90","","48219.5","1.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C118.5 H83.2 I18 N36 O2.1 Zn9 -","- C118.504 H83.2048 I18 N36 O2.1009 Zn9 -","- C948.036 H665.638 I144 N288 O16.8072 Zn72 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.136","0.1121","","","0.326","0.3451","","","","","","1.053","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571845","77.257","0.006","15.0021","0.0008","41.5124","0.0018","90","","100.342","0.005","90","","47332","5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C122.16 H87.11 I18 N36 O2.83 Zn9 -","- C122.162 H87.1056 I17.9996 N36 O2.8323 Zn8.9998 -","- C977.292 H696.845 I143.997 N288 O22.6584 Zn71.9984 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1928","0.1289","","","0.3878","0.446","","","","","","1.033","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571846","34.5084","0.0012","14.9904","0.0004","31.4216","0.0016","90","","101.916","0.004","90","","15904","1.1","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C39.88 H28.14 I6 N12 O0.78 Zn3 -","- C39.8848 H28.1438 I5.9998 N12 O0.777 Zn2.9999 -","- C319.078 H225.15 I47.9984 N96 O6.216 Zn23.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1523","0.1258","","","0.3841","0.406","","","","","","1.073","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571847","34.4933","0.0018","15.028","0.0004","30.223","0.002","90","","101.026","0.006","90","","15377.4","1.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexachloro-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9998 N12 Zn2.9999 -","- C288 H192 I47.9984 N96 Zn23.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1619","0.139","","","0.4334","0.4599","","","","","","1.119","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571848","31.387","0.002","15.0302","0.0005","34.2836","0.0016","90","","101.803","0.005","90","","15831.4","1.4","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C82.77 H61.36 I12 N24 O1.75 Zn6 -","- C82.77 H61.3556 I12 N24 O1.7538 Zn6 -","- C331.08 H245.422 I48 N96 O7.0152 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.2013","0.1782","","","0.4197","0.432","","","","","","1.064","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571849","78.813","0.002","14.9644","0.0003","41.657","0.0009","90","","100.061","0.002","90","","48374.3","1.9","100","0.1","100","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C118.14 H82.81 I18 N36 O2.03 Zn9 -","- C118.137 H82.8128 I18 N36 O2.0274 Zn9 -","- C945.096 H662.502 I144 N288 O16.2192 Zn72 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1789","0.1424","","","0.414","0.4404","","","","","","1.018","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571850","78.4975","0.0016","14.9701","0.0002","41.6228","0.0006","90","","100.008","0.002","90","","48167.3","1.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C133.79 H110.09 I18 N36 O2.89 Zn9 -","- C133.792 H110.093 I17.9994 N36 O2.8908 Zn8.9997 -","- C1070.33 H880.742 I143.995 N288 O23.1264 Zn71.9976 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1175","0.0931","","","0.2669","0.2849","","","","","","1.081","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571851","34.4145","0.0009","14.9918","0.0003","31.0574","0.001","90","","101.744","0.002","90","","15688.2","0.7","100","0.1","100","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C39.49 H27.72 I6 N12 O0.7 Zn3 -","- C39.486 H27.7184 I6 N12 O0.6972 Zn3 -","- C315.888 H221.747 I48 N96 O5.5776 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1173","0.0933","","","0.3037","0.3307","","","","","","1.063","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571852","77.629","0.003","15.0298","0.0004","41.5537","0.0014","90","","100.445","0.003","90","","47679","3","100","0.1","100","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C116 H81.63 I18 N36 O1.37 Zn9 -","- C116 H81.6268 I18 N36 O1.3656 Zn9 -","- C927.998 H653.014 I144 N288 O10.9248 Zn72 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.2313","0.1606","","","0.4665","0.527","","","","","","1.017","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571853","78.288","0.006","14.9666","0.0007","41.6314","0.0019","90","","99.913","0.006","90","","48051","5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C115.54 H80.04 I18 N36 O1.51 Zn9 -","- C115.538 H80.04 I17.9998 N36 O1.5075 Zn8.9999 -","- C924.3 H640.32 I143.998 N288 O12.06 Zn71.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.2225","0.1636","","","0.4455","0.4906","","","","","","1.028","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571854","34.4156","0.0009","15.0804","0.0003","30.0607","0.0016","90","","100.709","0.004","90","","15329.8","1","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6.0004 N12 Zn3.0002 -","- C288 H192 I48.0032 N96 Zn24.0016 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1041","0.0864","","","0.2709","0.289","","","","","","1.087","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571855","31.5433","0.0011","15.0035","0.0003","34.4229","0.0012","90","","101.974","0.003","90","","15936.5","0.9","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C87.42 H68.09 I12 N24 O2.31 Zn6 -","- C87.4212 H68.0876 I11.9996 N24 O2.3046 Zn5.9998 -","- C349.685 H272.35 I47.9984 N96 O9.2184 Zn23.9992 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1299","0.0978","","","0.2843","0.307","","","","","","1.05","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571856","34.48","0.0019","15.0207","0.0004","30.258","0.002","90","","101.076","0.006","90","","15379.1","1.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9996 N12 Zn2.9998 -","- C288 H192 I47.9968 N96 Zn23.9984 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0866","0.0678","","","0.2252","0.2425","","","","","","1.082","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571857","78.834","0.003","14.969","0.0003","41.7028","0.0012","90","","100.198","0.003","90","","48435","3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C143 H124.58 I18 N36 O3.73 Zn9 -","- C143.004 H124.581 I17.9998 N36 O3.7344 Zn8.9999 -","- C1144.03 H996.646 I143.998 N288 O29.8752 Zn71.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1488","0.1201","","","0.34","0.3586","","","","","","1.062","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571858","31.4571","0.0013","14.9918","0.0003","34.361","0.0012","90","","101.834","0.003","90","","15860.2","0.9","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C82.19 H58.83 I12 N24 O2.04 Zn6 -","- C82.194 H58.8326 I11.9978 N24 O2.0388 Zn5.9989 -","- C328.776 H235.33 I47.9912 N96 O8.1552 Zn23.9956 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1477","0.1135","","","0.3243","0.348","","","","","","1.057","","","","has coordinates,has disorder","292346","2024-06-13","02:33:14",""
"1571859","34.561","0.002","14.99","0.0006","31.38","0.003","90","","102.08","0.006","90","","15897","1.9","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C40.06 H28.33 I6 N12 O0.81 Zn3 -","- C40.062 H28.3328 I5.9998 N12 O0.8124 Zn2.9999 -","- C320.496 H226.662 I47.9984 N96 O6.4992 Zn23.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","K-L~3~","0.1181","0.0964","","","0.3059","0.3264","","","","","","1.067","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571860","31.5355","0.0009","14.9866","0.0004","34.4588","0.0011","90","","101.931","0.003","90","","15933.8","0.8","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C85.04 H63.33 I12 N24 O2.09 Zn6 -","- C85.0449 H64.3276 I12 N24 O2.0919 Zn6 -","- C340.18 H257.31 I48 N96 O8.3676 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1456","0.122","","","0.335","0.3509","","","","","","1.075","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571861","31.6699","0.0009","14.978","0.0002","34.5752","0.0009","90","","102.239","0.002","90","","16028","0.7","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C84.39 H63.55 I12 N24 O2 Zn6 -","- C84.3956 H63.5472 I12.0008 N24 O1.998 Zn6.0004 -","- C337.582 H254.189 I48.0032 N96 O7.992 Zn24.0016 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.12","0.0913","","","0.2718","0.2939","","","","","","1.069","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571862","31.5527","0.0006","14.9736","0.0002","34.5612","0.0006","90","","102.244","0.002","90","","15957.3","0.5","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C84.04 H62.85 I12 N24 O1.98 Zn6 -","- C84.045 H62.8444 I12.001 N24 O1.9812 Zn6.0005 -","- C336.18 H251.378 I48.004 N96 O7.9248 Zn24.002 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1047","0.0795","","","0.2493","0.2725","","","","","","1.039","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571863","31.5154","0.001","15.0261","0.0005","34.3648","0.0012","90","","101.863","0.003","90","","15926","0.9","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C84.74 H64.37 I12 N24 O1.95 Zn6 -","- C84.7347 H64.3708 I12 N24 O1.9497 Zn6 -","- C338.939 H257.483 I48 N96 O7.7988 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.158","0.1268","","","0.3621","0.3848","","","","","","1.058","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571864","34.581","0.0014","14.9867","0.0003","31.5551","0.0015","90","","102.106","0.004","90","","15989.9","1.1","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C40.42 H28.72 I6 N12 O0.88 Zn3 -","- C40.425 H28.72 I6.001 N12 O0.885 Zn3.0005 -","- C323.4 H229.76 I48.008 N96 O7.08 Zn24.004 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1407","0.1233","","","0.3522","0.365","","","","","","1.052","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571865","31.6098","0.0009","15.0289","0.0002","34.3656","0.0008","90","","101.939","0.003","90","","15972.6","0.6","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C94.73 H79.09 I12 N24 O3.08 Zn6 -","- C94.7277 H79.0872 I12 N24 O3.0789 Zn6 -","- C378.911 H316.349 I48 N96 O12.3156 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1152","0.0957","","","0.2742","0.2871","","","","","","1.112","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571866","34.412","0.002","15.0303","0.0005","29.994","0.003","90","","100.858","0.007","90","","15235.8","1.9","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9984 N12 Zn2.9992 -","- C288 H192 I47.9872 N96 Zn23.9936 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1166","0.0899","","","0.3042","0.3336","","","","","","1.105","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571867","31.5448","0.0008","14.9824","0.0002","34.3898","0.0008","90","","102.066","0.002","90","","15894.1","0.6","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C88.38 H69.11 I12 N24 O2.48 Zn6 -","- C88.3755 H69.1604 I12 N24 O2.4837 Zn6 -","- C353.502 H276.642 I48 N96 O9.9348 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1024","0.0825","","","0.2556","0.2729","","","","","","1.055","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571868","31.6622","0.0007","15.0003","0.0002","34.4418","0.0008","90","","102.214","0.002","90","","15987.6","0.6","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C82.5 H59.2 I12 N24 O2.1 Zn6 -","- C82.5015 H59.2016 I12 N24 O2.1003 Zn6 -","- C330.006 H236.806 I48 N96 O8.4012 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1587","0.1433","","","0.4434","0.4536","","","","","","1.039","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571869","31.4491","0.0006","15.0235","0.0002","34.215","0.0005","90","","101.68","0.002","90","","15831","0.4","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C87.95 H67.9 I12 N24 O2.58 Zn6 -","- C87.9552 H67.8984 I11.9998 N24 O2.574 Zn5.9999 -","- C351.821 H271.594 I47.9992 N96 O10.296 Zn23.9996 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0964","0.0803","","","0.247","0.2602","","","","","","1.045","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571870","31.5672","0.0006","15.0183","0.0002","34.3644","0.0005","90","","102.009","0.002","90","","15935.1","0.5","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C90.62 H72.78 I12 N24 O2.67 Zn6 -","- C90.6174 H72.772 I12 N24 O2.6706 Zn6 -","- C362.47 H291.088 I48 N96 O10.6824 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","K-L~3~","0.0931","0.0766","","","0.2403","0.2557","","","","","","1.046","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571871","31.479","0.0008","15.0233","0.0003","34.2503","0.0006","90","","101.732","0.002","90","","15859.2","0.6","100","0.1","100","0.1","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C85.35 H63.69 I12 N24 O2.36 Zn6 -","- C85.3548 H63.6916 I12 N24 O2.361 Zn6 -","- C341.419 H254.766 I48 N96 O9.444 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1418","0.1149","","","0.3535","0.3774","","","","","","1.016","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571872","31.549","0.0009","15.0248","0.0003","34.3298","0.001","90","","101.853","0.003","90","","15925.9","0.7","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C90.9 H73.02 I12 N24 O2.74 Zn6 -","- C90.9054 H73.0204 I12 N24 O2.7408 Zn6 -","- C363.622 H292.082 I48 N96 O10.9632 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1487","0.1239","","","0.3246","0.3421","","","","","","1.061","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571873","31.5077","0.0005","14.9991","0.0001","34.4289","0.0006","90","","102.086","0.001","90","","15910","0.4","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C100.99 H91.97 I12 N24 O2.88 Zn6 -","- C100.985 H92.5388 I12 N24 O2.8779 Zn6 -","- C403.938 H370.155 I48 N96 O11.5116 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0848","0.0705","","","0.2089","0.2208","","","","","","1.064","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571874","31.5685","0.0008","15.041","0.0003","34.3133","0.0009","90","","101.955","0.002","90","","15939.3","0.7","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C90.17 H71.8 I12 N24 O2.69 Zn6 -","- C90.1692 H71.7972 I11.9978 N24 O2.6874 Zn5.9989 -","- C360.677 H287.189 I47.9912 N96 O10.7496 Zn23.9956 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1411","0.1219","","","0.3322","0.3445","","","","","","1.091","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571875","34.3804","0.0016","15.0439","0.0005","30.32","0.0017","90","","101.107","0.005","90","","15388.2","1.3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I5.9998 N12 Zn2.9999 -","- C288 H192 I47.9984 N96 Zn23.9992 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1379","0.1191","","","0.3901","0.4189","","","","","","1.116","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571876","31.6878","0.0007","14.9984","0.0003","34.4068","0.0008","90","","102.171","0.002","90","","15984.8","0.6","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C92.12 H75.43 I12 N24 O2.75 Zn6 -","- C92.1198 H75.4268 I12 N24 O2.7456 Zn6 -","- C368.479 H301.707 I48 N96 O10.9824 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1037","0.0874","","","0.2576","0.2691","","","","","","1.095","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571877","31.5313","0.0006","15.0299","0.0002","34.2616","0.0005","90","","101.863","0.002","90","","15890.2","0.5","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C88.1 H68.2 I12 N24 O2.57 Zn6 -","- C88.104 H68.2016 I11.9996 N24 O2.5728 Zn5.9998 -","- C352.416 H272.806 I47.9984 N96 O10.2912 Zn23.9992 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0972","0.0797","","","0.2613","0.2796","","","","","","1.035","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571878","31.6222","0.0019","14.9929","0.0006","34.405","0.002","90","","102.192","0.006","90","","15943.8","1.5","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C95.66 H80.05 I12.01 N24 O3.27 Zn6.01 -","- C95.6562 H80.0468 I12 N24 O3.2712 Zn6 -","- C382.625 H320.187 I48 N96 O13.0848 Zn24 -","4","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.1687","0.1477","","","0.3505","0.3623","","","","","","1.104","","","","has coordinates,has disorder","292346","2024-06-13","02:33:15",""
"1571879","35.2833","0.0005","14.9084","0.0002","31.7352","0.0004","90","","102.721","0.001","90","","16283.5","0.4","100","0.3","100","0.3","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6 N12 Zn3 -","- C288 H192 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0354","0.0323","","","0.0931","0.0946","","","","","","1.098","","","","has coordinates,has disorder","292346","2024-06-13","02:33:16",""
"1571880","35.3636","0.0007","14.9223","0.0002","31.7483","0.0006","90","","102.783","0.002","90","","16338.5","0.5","100.01","0.1","100.01","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6 N12 Zn3 -","- C288 H192 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.053","0.0474","","","0.1466","0.1508","","","","","","1.083","","","","has coordinates,has disorder","292346","2024-06-13","02:33:16",""
"1571881","35.3704","0.0005","14.9099","0.0002","31.7401","0.0004","90","","102.78","0.001","90","","16324.1","0.4","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6 N12 Zn3 -","- C288 H192 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0489","0.0443","","","0.1357","0.1385","","","","","","1.118","","","","has coordinates,has disorder","292346","2024-06-13","02:33:16",""
"1571882","18.8343","0.0003","29.6438","0.0005","32.8648","0.0005","67.924","0.001","74.74","0.001","73.01","0.001","16016.3","0.5","100","0.1","100","0.1","","","","","","","","6","P -1","-P 1","2","","phenyl(p-tolyl)methanone (absorbed in crystalline sponge)","","- C252.44 H188.95 I24 N48 O7.74 Zn12 -","- C252.444 H188.952 I24.0002 N48 O7.746 Zn12.0001 -","- C504.888 H377.904 I48.0004 N96 O15.492 Zn24.0002 -","2","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.129","0.1089","","","0.3369","0.3547","","","","","","1.045","","","","has coordinates,has disorder","292346","2024-06-13","02:33:16",""
"1571883","35.2498","0.0004","14.9012","0.0001","31.359","0.0004","90","","102.417","0.001","90","","16086.5","0.3","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","phenyl(p-tolyl)methanone","","- C36 H24 I6 N12 Zn3 -","- C36 H24 I6 N12 Zn3 -","- C288 H192 I48 N96 Zn24 -","8","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.0362","0.0302","","","0.0925","0.0952","","","","","","1.088","","","","has coordinates,has disorder","292346","2024-06-13","02:33:16",""
"1571884","15.0552","0.0006","18.943","0.0007","30.8258","0.0009","99.996","0.003","93.338","0.003","110.091","0.003","8064.7","0.5","100","0.1","100","0.1","","","","","","","","6","P -1","-P 1","2","","phenyl(p-tolyl)methanone (absorbed in crystalline sponge)","","- C95.17 H67.86 I12 N24 O1.65 Zn6 -","- C95.1714 H67.8612 I12 N24 O1.6551 Zn6 -","- C190.343 H135.722 I24 N48 O3.3102 Zn12 -","2","1","LT5068","Carroll, Robert C.; Coles, Simon J.","Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.","IUCrJ","2024","11","4","","","10.1107/S2052252524004871","","x-ray","1.54184","CuKα","","0.2155","0.1831","","","0.5043","0.5273","","","","","","1.031","","","","has coordinates,has disorder","292346","2024-06-13","02:33:16",""
"1572205","10.708","0.003","16.476","0.004","10.065","0.004","90","","110.43","0.02","90","","1664","0.9","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","olanzapine","","","- C17 H20 N4 S -","- C17 H20 N4 S -","- C68 H80 N16 S4 -","4","1","UR5003","Anyfanti, Goulielmina; Husanu, Elena; Andrusenko, Iryna; Marchetti, Danilo; Gemmi, Mauro","The crystal structure of olanzapine form III.","IUCrJ","2024","11","5","","","10.1107/S2052252524007383","","electron","0.0335","electrons120keV","","0.2015","0.1158","","","0.1139","0.1244","","","","0","0","2.23","","","","has coordinates","293592","2024-07-30","02:08:21",""
"1572227","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H2 O -","- H2 O -","- H8 O4 -","4","0.166667","VQ5006","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","electron","0.0251","electron","","0.2303","0.2096","","","0.2372","0.2392","","","","10.6381","10.6381","9.2439","","","","has coordinates","293634","2024-08-02","02:12:04",""
"1572228","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H2 O -","- H2 O -","- H8 O4 -","4","0.166667","VQ5006","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","electron","0.0251","electron","","0.1282","0.1027","","","0.1231","0.1287","","","","3.222","3.222","2.5372","","","","has coordinates","293634","2024-08-02","02:12:05",""
"1572229","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H1.999998 O1.000002 -","- H2 O -","- H8 O4 -","4","0.166667","VQ5006","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","electron","0.0251","electron","","0.1657","0.1434","","","0.1629","0.1656","","","","7.3676","7.3676","6.4507","","","","has coordinates","293634","2024-08-02","02:12:05",""
"1572230","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H2 O -","- H1.99998 O1.00002 -","- H7.99992 O4.00008 -","4","0.166667","","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","","0.0251","electron","","0.2044","0.1934","","","0.376","0.3869","","","","","","1.7647","","","","has coordinates","293634","2024-08-02","02:12:05",""
"1572231","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H2 O -","- H1.99998 O1.00002 -","- H7.99992 O4.00008 -","4","0.166667","","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","","0.0251","electron","","0.1288","0.1143","","","0.3363","0.3491","","","","","","1.3836","","","","has coordinates","293634","2024-08-02","02:12:05",""
"1572232","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H2 O -","- H1.99998 O1.00002 -","- H7.99992 O4.00008 -","4","0.166667","","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","","0.0251","electron","","0.1246","0.1062","","","0.2812","0.2955","","","","","","1.0522","","","","has coordinates","293634","2024-08-02","02:12:05",""
"1572233","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H2 O -","- H2 O -","- H8 O4 -","4","0.166667","","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","","0.0251","electron","","0.2209","0.2106","","","0.3882","0.4004","","","","","","1.6241","","","","has coordinates","293634","2024-08-02","02:12:05",""
"1572234","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H2 O -","- H2 O -","- H8 O4 -","4","0.166667","","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","","0.0251","electron","","0.1234","0.1089","","","0.3272","0.3404","","","","","","1.3472","","","","has coordinates","293634","2024-08-02","02:12:05",""
"1572235","4.3815","0.0013","4.3815","0.0013","7.183","0.004","90","","90","","120","","119.42","0.08","81.15","","81.15","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- H2 O -","- H1.99998 O1.00002 -","- H7.99992 O4.00008 -","4","0.166667","","Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof","Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.","IUCrJ","2024","11","5","","","10.1107/S2052252524006808","","","0.0251","electron","","0.1212","0.1031","","","0.2729","0.2876","","","","","","1.0107","","","","has coordinates","293634","2024-08-02","02:12:05",""
"1572366","15.35","0.05","13.56","0.07","16.5","0.05","90","","90","","90","","3434","2","80","2","80","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H21 Fe O6 -","- C15 H21 Fe O6 -","- C120 H168 Fe8 O48 -","8","1","","Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong","On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.","IUCrJ","2024","11","5","","","10.1107/S2052252524006730","","","0.01967","synchrotron","","0.2279","0.1936","","","0.4551","0.4737","","","","","","1.2582","","","","has coordinates","294150","2024-08-16","02:25:54",""
"1572367","15.35","0.05","13.56","0.07","16.5","0.05","90","","90","","90","","3434","2","80","2","80","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H21 Fe O6 -","- C15 H21 Fe O6 -","- C120 H168 Fe8 O48 -","8","1","","Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong","On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.","IUCrJ","2024","11","5","","","10.1107/S2052252524006730","","","0.01967","synchrotron","","0.2275","0.1934","","","0.4556","0.4745","","","","","","1.2359","","","","has coordinates","294150","2024-08-16","02:25:56",""
"1572368","15.35","0.05","13.56","0.07","16.5","0.05","90","","90","","90","","3434","2","80","2","80","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H21 Fe O6 -","- C15 H21 Fe O6 -","- C120 H168 Fe8 O48 -","8","1","","Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong","On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.","IUCrJ","2024","11","5","","","10.1107/S2052252524006730","","","0.01967","synchrotron","","0.2379","0.2045","","","0.4712","0.4905","","","","","","1.2336","","","","has coordinates","294150","2024-08-16","02:25:56",""
"1572369","15.35","0.05","13.56","0.07","16.5","0.05","90","","90","","90","","3434","2","80","2","80","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H21 Fe O6 -","- C15 H21 Fe O6 -","- C120 H168 Fe8 O48 -","8","1","","Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong","On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.","IUCrJ","2024","11","5","","","10.1107/S2052252524006730","","","0.01967","synchrotron","","0.2098","0.1746","","","0.4012","0.4211","","","","","","1.0439","","","","has coordinates,has disorder","294150","2024-08-16","02:25:56",""
"1572370","15.35","0.05","13.56","0.07","16.5","0.05","90","","90","","90","","3434","2","80","2","80","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H21 Fe O6 -","- C15 H21 Fe O6 -","- C120 H168 Fe8 O48 -","8","1","","Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong","On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.","IUCrJ","2024","11","5","","","10.1107/S2052252524006730","","","0.01967","synchrotron","","0.2101","0.1749","","","0.4009","0.4208","","","","","","1.044","","","","has coordinates","294150","2024-08-16","02:25:56",""
"1572371","15.19","0.003","13.39","0.003","16.369","0.003","90","","90","","90","","3329.4","1.2","100","2","100.04","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H21 Fe O6 -","- C15 H21 Fe O6 -","- C120 H168 Fe8 O48 -","8","1","","Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong","On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.","IUCrJ","2024","11","5","","","10.1107/S2052252524006730","","","1.54178","CuKα","","0.0305","0.0282","","","0.0801","0.0817","","","","","","1.0413","","","","has coordinates","294150","2024-08-16","02:25:56",""
"1572372","15.1898","0.0003","13.3897","0.0002","16.3685","0.0003","90","","90","","90","","3329.14","0.1","100","2","100.04","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H21 Fe O6 -","- C15 H21 Fe O6 -","- C120 H168 Fe8 O48 -","8","1","","Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong","On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.","IUCrJ","2024","11","5","","","10.1107/S2052252524006730","","","1.54178","CuKα","","0.0243","0.0217","","","0.0533","0.0545","","","","","","1.0437","","","","has coordinates,has disorder","294150","2024-08-16","02:25:56",""
"1572373","15.1898","0.0003","13.3897","0.0002","16.3685","0.0003","90","","90","","90","","3329.14","0.1","100","2","100.04","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H21 Fe O6 -","- C15 H21 Fe O6 -","- C120 H168 Fe8 O48 -","8","1","","Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong","On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.","IUCrJ","2024","11","5","","","10.1107/S2052252524006730","","","1.54178","CuKα","","0.0257","0.0232","","","0.0593","0.0604","","","","","","1.1402","","","","has coordinates","294150","2024-08-16","02:25:56",""
"1572395","16.0839","0.0005","14.224","0.0007","10.1393","0.0003","109.816","0.004","98.398","0.002","85.874","0.003","2158.26","0.15","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H24 Au O P -","- C25 H24 Au O P -","- C100 H96 Au4 O4 P4 -","4","2","LT5070","Jastrzębska, Róża; Poręba, Tomasz; Cova, Federico; Tchoń, Daniel M; Makal, Anna","Structure-property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act.","IUCrJ","2024","11","5","","","10.1107/S2052252524007681","","","0.71073","MoKα","","0.07","0.0396","","","0.0713","0.0816","","","","","","1.029","","","","has coordinates,has disorder","294215","2024-08-24","02:32:52",""
"1572396","15.906","0.007","13.677","0.002","9.7733","0.0014","109.591","0.015","98.2","0.02","86.14","0.03","1982.2","1","293","2","293","2","","","800000","","","Pressurized to 0.8 GPa and measured without additional time for stabilization.","","5","P -1","-P 1","2","","","","- C25 H24 Au O P -","- C25 H24 Au O P -","- C100 H96 Au4 O4 P4 -","4","2","","Jastrzębska, Róża; Poręba, Tomasz; Cova, Federico; Tchoń, Daniel M; Makal, Anna","Structure-property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act.","IUCrJ","2024","11","5","","","10.1107/S2052252524007681","","x-ray","0.41004","synchrotron","","0.3242","0.1229","","","0.2712","0.3677","","","","","","0.914","","","","has coordinates,has disorder","294215","2024-08-24","02:32:53",""
"1572397","16.13","0.04","6.7304","0.0009","18.096","0.003","90","","97.93","0.08","90","","1946","5","293","2","293","2","","","800000","","","Pressurized to 0.8 GPa and left to stabilize over 0.5 hours.","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H24 Au O P -","- C25 H24 Au O P -","- C100 H96 Au4 O4 P4 -","4","1","","Jastrzębska, Róża; Poręba, Tomasz; Cova, Federico; Tchoń, Daniel M; Makal, Anna","Structure-property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act.","IUCrJ","2024","11","5","","","10.1107/S2052252524007681","","x-ray","0.41004","synchrotron","","0.4117","0.1721","","","0.3743","0.4834","","","","","","0.997","","","","has coordinates","294215","2024-08-24","02:32:54",""
"1572398","16.0966","0.0004","6.6284","0.00013","17.9473","0.0014","90","","97.886","0.006","90","","1896.77","0.16","293","2","293","2","","","1100000","50000","","pressurized to 1.1 GPa and left to stabilize over 20 min.","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H24 Au O P -","- C25 H24 Au O P -","- C100 H96 Au4 O4 P4 -","4","1","","Jastrzębska, Róża; Poręba, Tomasz; Cova, Federico; Tchoń, Daniel M; Makal, Anna","Structure-property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act.","IUCrJ","2024","11","5","","","10.1107/S2052252524007681","","","0.41097","synchrotron","","0.0795","0.0554","","","0.1747","0.229","","","","","","1.0247","","","","has coordinates","294215","2024-08-24","02:32:54",""
"1572415","43.7","0.12","5.19","0.07","33.43","0.07","90","","100.73","0.09","90","","7449","10","87","2","87","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","indomethacin","[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid","","- C19 H16 Cl N O4 -","- C19 H16 Cl N O4 -","- C304 H256 Cl16 N16 O64 -","16","2","OF5005","Leung, Helen W.; Copley, Royston C. B.; Lampronti, Giulio I.; Day, Sarah J.; Saunders, Lucy K.; Johnstone, Duncan N.; Midgley, Paul A.","From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion.","IUCrJ","2024","11","5","","","10.1107/S2052252524008121","","","0.0197","electron","","0.3254","0.2822","","","0.6107","0.6347","","","","","","1.165","","","","has coordinates","294272","2024-08-29","02:07:26",""
"1572959","4.72942","","10.1528","","5.94525","","90","","90","","90","","285.472","","","","","","","","","","","","computation","3","P 1","P 1","1","magnesium silicate","magnesium silicate","forsterite","- Mg8 O16 Si4 -","- Mg8 O16 Si4 -","- Mg8 O16 Si4 -","1","1","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","","","","","","","","","","","","","","","","","","","","","has coordinates","295660","2024-10-29","02:56:10",""
"1572960","4.756","","10.2035","","5.983","","90","","90","","90","","290.342","","","","","","","","","","","","computation","3","P 1","P 1","1","magnesium silicate","magnesium silicate","forsterite","- Mg8 O16 Si4 -","- Mg8 O16 Si4 -","- Mg8 O16 Si4 -","1","1","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","","","","","","","","","","","","","","","","","","","","","has coordinates","295660","2024-10-29","02:56:13",""
"1572961","9.5166","","10.2043","","11.9748","","90","","90","","90","","1162.88","","","","","","","","","","","","computation","3","P 1","P 1","1","magnesium silicate","magnesium silicate","forsterite","- Mg33 O64 Si16 -","- Mg33 O64 Si16 -","- Mg33 O64 Si16 -","1","1","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","","","","","","","","","","","","","","","","","","","","","has coordinates","295660","2024-10-29","02:56:24",""
"1572962","9.5167","","10.2047","","11.9746","","90","","90","","90","","1162.91","","","","","","","","","","","","computation","3","P 1","P 1","1","magnesium silicate","magnesium silicate","forsterite","- Mg33 O64 Si16 -","- Mg33 O64 Si16 -","- Mg33 O64 Si16 -","1","1","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","","","","","","","","","","","","","","","","","","","","","has coordinates","295660","2024-10-29","02:56:26",""
"1572963","9.517","","10.2042","","11.9739","","90","","90","","90","","1162.83","","","","","","","","","","","","computation","3","P 1","P 1","1","magnesium silicate","magnesium silicate","forsterite","- Mg32 O65 Si16 -","- Mg32 O65 Si16 -","- Mg32 O65 Si16 -","1","1","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","","","","","","","","","","","","","","","","","","","","","has coordinates","295660","2024-10-29","02:56:26",""
"1572964","9.5164","","10.2043","","11.975","","90","","90","","90","","1162.87","","","","","","","","","","","","computation","3","P 1","P 1","1","magnesium silicate","magnesium silicate","forsterite","- Mg32 O64 Si17 -","- Mg32 O64 Si17 -","- Mg32 O64 Si17 -","1","1","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","","","","","","","","","","","","","","","","","","","","","has coordinates","295660","2024-10-29","02:56:27",""
"1572965","9.5166","","10.2044","","11.9744","","90","","90","","90","","1162.85","","","","","","","","","","","","computation","3","P 1","P 1","1","magnesium silicate","magnesium silicate","forsterite","- Mg32 O63 Si16 -","- Mg32 O63 Si16 -","- Mg32 O63 Si16 -","1","1","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","","","","","","","","","","","","","","","","","","","","","has coordinates","295660","2024-10-29","02:56:27",""
"1572966","4.7542","0.0005","10.2048","0.0013","5.9839","0.0007","90","","90","","90","","290.31","0.06","295","2","295","2","","","","","","","synthetic","3","P b n m","-P 2c 2ab","62","magnesium silicate","magnesium silicate","forsterite","- Mg2 O4 Si -","- Mg2 O4 Si -","- Mg8 O16 Si4 -","4","0.5","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","powder diffraction","x-ray","1.5406","CuKα","","0.4142","","","","","","","","1.24","","","","","","","has coordinates","295660","2024-10-29","02:56:27",""
"1572967","4.7523","0.0002","10.2027","0.0004","5.9821","0.0002","90","","90","","90","","290.05","0.019","295","2","295","2","","","","","","","synthetic","3","P b n m","-P 2c 2ab","62","magnesium silicate","magnesium silicate","forsterite","- Mg2 O4 Si -","- Mg2 O4 Si -","- Mg8 O16 Si4 -","4","0.5","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","powder diffraction","x-ray","1.5406","CuKα","","0.5456","","","","","","","","1.19","","","","","","","has coordinates","295660","2024-10-29","02:56:27",""
"1572968","4.753","0.0001","10.2084","0.0002","5.9848","0.0001","90","","90","","90","","290.386","0.01","295","2","295","2","","","","","","","synthetic","3","P b n m","-P 2c 2ab","62","magnesium silicate","magnesium silicate","forsterite","- Mg2 O4 Si -","- Mg2 O4 Si -","- Mg8 O16 Si4 -","4","0.5","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","powder diffraction","x-ray","1.5406","CuKα","","0.1585","","","","","","","","1.13","","","","","","","has coordinates","295660","2024-10-29","02:56:27",""
"1572969","4.7515","0.0001","10.2127","0.0002","5.9854","0.0001","90","","90","","90","","290.445","0.01","295","2","295","2","","","","","","","synthetic","3","P b n m","-P 2c 2ab","62","magnesium silicate","magnesium silicate","forsterite","- Mg2 O4 Si -","- Mg2 O4 Si -","- Mg8 O16 Si4 -","4","0.5","","Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.","Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.","IUCrJ","2024","11","6","","","10.1107/S2052252524009722","powder diffraction","x-ray","1.5406","CuKα","","0.2222","","","","","","","","1.19","","","","","","","has coordinates","295660","2024-10-29","02:56:27",""