# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T13:48:27+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'IUCrJ') AND volume = 10 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
"1568793","57.933","0.007","57.933","0.007","57.933","0.007","90","","90","","90","","194437","4","100","2","100","2","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","","","- C522 H496 N72 Ni52 O264 -","- C522 H496 N72 Ni52 O264 -","- C4176 H3968 N576 Ni416 O2112 -","8","0.0833333","","Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong","Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks.","IUCrJ","2023","10","3","","","10.1107/S2052252523002385","","","0.71073","MoKα","","0.0484","0.0408","","","0.1171","0.1209","","","","","","1.053","","","","has coordinates","282412","2023-04-05","11:40:08",""
"1568794","58.6","0.007","58.6","0.007","58.6","0.007","90","","90","","90","","201230","4","100","2","100","2","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","","","- C540 H544 N60 Ni52 O264 -","- C540 H544 N60 Ni52 O264 -","- C4320 H4352 N480 Ni416 O2112 -","8","0.0833333","","Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong","Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks.","IUCrJ","2023","10","3","","","10.1107/S2052252523002385","","","0.7","synchrotron","","0.0639","0.05","","","0.1555","0.165","","","","","","1.025","","","","has coordinates,has disorder","282412","2023-04-05","11:40:09",""
"1568795","58.069","0.007","58.069","0.007","58.069","0.007","90","","90","","90","","195809","4","100","2","100","2","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","","","- C504 H442 Br18 N72 Ni52 O264 -","- C504 H442 Br18 N72 Ni52 O264 -","- C4032 H3536 Br144 N576 Ni416 O2112 -","8","0.0833333","","Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong","Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks.","IUCrJ","2023","10","3","","","10.1107/S2052252523002385","","","0.71073","MoKα","","0.0653","0.0592","","","0.1607","0.1646","","","","","","1.026","","","","has coordinates","282412","2023-04-05","11:40:09",""
"1568796","58.38","0.007","58.38","0.007","58.38","0.007","90","","90","","90","","198972","4","100","2","100","2","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","","","- C522 H496 Co52 N72 O264 -","- C522 H496 Co52 N72 O264 -","- C4176 H3968 Co416 N576 O2112 -","8","0.0833333","","Nguyen, Thanh Nhan; Nguyen, Anh Ngoc; Tran, Ngoc Minh; Park, In Hyeok; Yoo, Hyojong","Hierarchical packing of racemic metallosupramolecular cages with Ni(II)-based triple-stranded helicate building blocks.","IUCrJ","2023","10","3","","","10.1107/S2052252523002385","","","0.7","synchrotron","","0.0457","0.0413","","","0.1144","0.1171","","","","","","1.067","","","","has coordinates,has disorder","282412","2023-04-05","11:40:09",""
"1568921","11.2185","0.0002","10.2204","0.0002","13.5244","0.0002","90","","106.427","0.001","90","","1487.38","0.05","116","","116","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- C32 H31 K O14 -","- C32 H31 K O14 -","- C64 H62 K2 O28 -","2","0.5","LQ5051","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","","1.54178","CuKα","","0.0564","0.0537","","","0.1577","0.1613","","","","","","1.071","","","","has coordinates","282789","2023-04-21","01:46:24",""
"1568922","19.4072","0.0008","20.4384","0.0008","17.3645","0.0011","90","","104.006","0.005","90","","6682.9","0.6","113.15","","113.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C34 H33 K O13 -","- C34 H33 K O13 -","- C272 H264 K8 O104 -","8","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","x-ray","0.71073","MoKα","","0.1026","0.0798","","","0.1886","0.205","","","","","","1.025","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1568923","19.6211","0.0003","20.3628","0.0003","17.2684","0.0003","90","","104.282","0.001","90","","6686.19","0.19","113","","113","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C33 H31 K O13 -","- C33 H31 K O13 -","- C264 H248 K8 O104 -","8","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","","1.54178","CuKα","","0.0564","0.0554","","","0.1437","0.1465","","","","","","1.131","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1568924","13.9343","0.0003","7.8657","0.0002","31.4425","0.0007","90","","90","","90","","3446.19","0.14","113","","113","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H19 K O9 -","- C16 H19 K O9 -","- C128 H152 K8 O72 -","8","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","","1.54178","CuKα","","0.0475","0.0454","","","0.1151","0.1165","","","","","","1.08","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1568925","10.7741","0.0006","9.6357","0.0006","13.8452","0.0009","90","","107.103","0.002","90","","1373.79","0.15","150","","150","","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- C16 H13.5 Na0.5 O6 -","- C16 H13.5 Na0.5 O6 -","- C64 H54 Na2 O24 -","4","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","x-ray","0.71073","MoKα","","0.0573","0.0425","","","0.1103","0.1168","","","","","","1.074","","","","has coordinates","282789","2023-04-21","01:46:25",""
"1568926","10.8865","0.0005","10.9884","0.0006","16.1451","0.0008","81.871","0.004","74.681","0.005","68.049","0.005","1725.73","0.17","150","","150","","","","","","","","","4","P -1","-P 1","2","","","","- C36 H39 Na O14 -","- C36 H39 Na O14 -","- C72 H78 Na2 O28 -","2","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","x-ray","0.71073","MoKα","","0.0845","0.0607","","","0.143","0.1648","","","","","","1.047","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1568927","11.0666","0.0004","13.2714","0.0004","10.0412","0.0003","90","","94.43","0.001","90","","1470.34","0.08","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H15 Na O7 -","- C16 H15 Na O7 -","- C64 H60 Na4 O28 -","4","1","","Jin, Shasha; Haskins, Molly M.; Deng, Cheng Hua; Matos, Catiúcia R M O; Zaworotko, Michael J.","Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation.","IUCrJ","2023","10","3","","","10.1107/S205225252300266X","","x-ray","0.71073","MoKα","","0.062","0.0475","","","0.1158","0.1244","","","","","","1.043","","","","has coordinates,has disorder","282789","2023-04-21","01:46:25",""
"1569410","8.0781","0.001","4.793","0.0006","18.345","0.002","90","","90.223","0.008","90","","710.28","0.15","296","2","296","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","Leucopterin hemihydrate","","- C12 H12 N10 O7 -","- C12 H12 N10 O7 -","- C24 H24 N20 O14 -","2","0.5","LT5058","Bravetti, Federica; Tapmeyer, Lukas; Skorodumov, Kathrin; Alig, Edith; Habermehl, Stefan; Hühn, Robert; Bordignon, Simone; Gallo, Angelo; Nervi, Carlo; Chierotti, Michele R.; Schmidt, Martin U.","Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D.","IUCrJ","2023","10","4","448","463","10.1107/S2052252523004281","","","1.54178","CuKα","","0.1461","0.1413","","","0.4417","0.4451","","","","","","2.411","","","","has coordinates","284769","2023-07-04","01:53:56",""
"1569411","8.10257","0.0004","4.83656","0.00029","17.8289","0.0014","90","","88.531","0.0042","90","","698.46","0.08","296","2","296","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","Leucopterin (variable hydrate) Remark: According to Rietveld refinement, the structure contains a partially occupied H2O molecule, which is represented by a single oxygen atom O1W. Its occupancy value Occ(O1W) = 0.421(8) corresponds to 0.17 H2O per leucopterin molecule. But this value is very uncertain (Powder data of limited quality). Hence, the water content of this structure should be regarded as being between 0 and 0.2 molecules of water per leucopterin molecule. The crystal structure and the tautomeric state were confirmed by DFT-D and SSNMR.","","","- C6 H5.34 N5 O3.17 -","- C6 H5 N5 O3.2106 -","- C24 H20 N20 O12.8424 -","4","1","LT5058","Bravetti, Federica; Tapmeyer, Lukas; Skorodumov, Kathrin; Alig, Edith; Habermehl, Stefan; Hühn, Robert; Bordignon, Simone; Gallo, Angelo; Nervi, Carlo; Chierotti, Michele R.; Schmidt, Martin U.","Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D.","IUCrJ","2023","10","4","448","463","10.1107/S2052252523004281","powder diffraction","","1.54056","CuKα~1~","","0.01192","","","","","","","","1.591","","","","","","","has coordinates","287932","2023-12-01","13:55:15",""
"1569412","35.5224","0.0006","14.9127","0.0002","30.922","0.0005","90","","102.4","0.002","90","","15998.3","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Benzyl Biaryl Alcohol-9-Methyl (absorbed in crystalline sponge)","(2',3',6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C53.14 H44.05 I6 N12 O1.01 Zn3 -","- C53.1402 H44.0508 I6.0002 N12 O1.0132 Zn3.0001 -","- C425.122 H352.406 I48.0016 N96 O8.1056 Zn24.0008 -","8","1","LT5059","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0519","0.048","","","0.1424","0.1447","","","","","","1.163","","","","has coordinates,has disorder","284770","2023-07-04","02:00:11",""
"1569413","35.6703","0.0005","14.9029","0.0002","30.5678","0.0006","90","","102.121","0.0015","90","","15887.3","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Benzyl Biaryl Alcohol (absorbed in crystalline sponge)","(2',6'-dimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed into crystalline sponge)","","- C55.92 H45.25 I6 N12 O1.33 Zn3 -","- C55.923 H45.2512 I6 N12 O1.3282 Zn3 -","- C447.384 H362.01 I48 N96 O10.6256 Zn24 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54178","CuKα","","0.0909","0.089","","","0.2098","0.2106","","","","","","1.208","","","","has coordinates,has disorder","284770","2023-07-04","02:00:17",""
"1569414","14.8189","0.0003","19.1026","0.0003","31.814","0.0004","101.557","0.001","92.34","0.002","110.826","0.002","8184.8","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Benzyl Biaryl Alcohol-3-Methyl (absorbed in crystalline sponge)","(2',6,6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C53.17 H48.75 I6.01 N12 O0.62 Zn3.01 -","- C53.1649 H48.7479 I6.014 N12 O0.61485 Zn3.007 -","- C212.66 H194.992 I24.056 N48 O2.4594 Zn12.028 -","4","2","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0772","0.0644","","","0.2018","0.2161","","","","","","1.034","","","","has coordinates,has disorder","284770","2023-07-04","02:00:17",""
"1569415","35.62","0.002","14.9567","0.0003","30.9945","0.0016","90","","102.899","0.006","90","","16095.9","1.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Benzyl Biaryl Alcohol-10-Nitrile (absorbed in crystalline sponge)","2'-(hydroxymethyl)-2,6-dimethyl-[1,1'-biphenyl]-4-carbonitrile (absorbed in crystalline sponge)","","- C45.94 H34.64 I6 N12.54 O0.54 Zn3 -","- C45.9376 H34.6425 I5.9998 N12.5431 O0.5431 Zn2.9999 -","- C367.501 H277.14 I47.9984 N100.345 O4.3448 Zn23.9992 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.1468","0.128","","","0.3303","0.3424","","","","","","1.094","","","","has coordinates,has disorder","284770","2023-07-04","02:00:17",""
"1569416","35.3379","0.0007","14.8649","0.0002","31.6259","0.0007","90","","102.979","0.002","90","","16188.5","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-12-Methoxy (absorbed in crystalline sponge)","2'-methoxy-6'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C45.57 H34.77 I6 N12 O1.2 Zn3 -","- C45.5678 H34.7678 I6.0014 N12 O1.1954 Zn3.0007 -","- C364.542 H278.142 I48.0112 N96 O9.5632 Zn24.0056 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0694","0.0637","","","0.2014","0.2097","","","","","","1.045","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569417","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","Benzyl Biaryl Alcohol-8,12-Methoxy (absorbed in crystalline sponge)","(2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C50.67 H46.7 I6 N12 O1.42 Zn3 -","- C50.6748 H46.6996 I5.9998 N12 O1.425 Zn2.9999 -","- C405.398 H373.597 I47.9984 N96 O11.4 Zn23.9992 -","8","2","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0851","0.0709","","","0.2087","0.2206","","","","","","1.057","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569418","34.533","0.003","15.0103","0.0009","30.9081","0.0014","90","","101.4","0.006","90","","15705.2","1.8","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Benzyl Biaryl Alcohol-8,10,12-Methoxy (absorbed in crystalline sponge)","(2',4',6'-trimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)","","- C54.39 H49.06 I6 N12 O3.35 Zn3 -","- C54.385 H49.0548 I6 N12 O3.3472 Zn3 -","- C435.08 H392.438 I48 N96 O26.7776 Zn24 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.1297","0.1172","","","0.2681","0.2736","","","","","","1.134","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569419","35.4079","0.0004","14.9066","0.0002","31.8633","0.0003","90","","103.664","0.001","90","","16341.8","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol (absorbed in crystalline sponge)","2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C56.93 H43.09 I6.02 N12 O1.61 Zn3.01 -","- C56.9261 H43.2908 I6.0178 N12 O1.6097 Zn3.0089 -","- C455.409 H346.326 I48.1424 N96 O12.8776 Zn24.0712 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0511","0.0488","","","0.1542","0.1568","","","","","","1.063","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569420","35.6889","0.0007","14.8458","0.0002","31.8064","0.0006","90","","103.685","0.002","90","","16373.6","0.5","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-2-Fluorine (absorbed in crystalline sponge)","6-fluoro-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C44.23 H30.91 F0.63 I6 N12 O0.63 Zn3 -","- C44.229 H30.913 F0.633 I6.0014 N12 O0.633 Zn3.0007 -","- C353.832 H247.304 F5.064 I48.0112 N96 O5.064 Zn24.0056 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.066","0.0577","","","0.1849","0.1953","","","","","","1.031","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569421","35.7099","0.0002","14.85945","0.0001","31.593","0.00019","90","","103.011","0.0006","90","","16333.8","0.18","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-2-Fluorine (absorbed in crystalline sponge)","5-fluoro-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C48.16 H34.29 F0.94 I6 N12 O0.94 Zn3 -","- C48.1654 H34.2938 F0.9358 I6.0018 N12 O0.9358 Zn3.0009 -","- C385.323 H274.35 F7.4864 I48.0144 N96 O7.4864 Zn24.0072 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0495","0.0481","","","0.1533","0.155","","","","","","1.049","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569422","14.778","0.0005","18.2345","0.0005","30.797","0.0005","98.227","0.002","91.736","0.002","113.055","0.003","7523.4","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Phenyl Biaryl Alcohol-2,6-Iodine (absorbed in crystalline sponge)","3,5-diiodo-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C22.86 H16.22 I3.75 N6 O0.37 Zn1.5 -","- C22.8571 H16.2183 I3.74725 N6 O0.373625 Zn1.5 -","- C182.857 H129.746 I29.978 N48 O2.989 Zn12 -","8","4","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.1003","0.0922","","","0.2964","0.307","","","","","","1.356","","","","has coordinates,has disorder","284770","2023-07-04","02:00:18",""
"1569423","35.5509","0.0006","14.9182","0.0003","30.8851","0.0005","90","","102.449","0.002","90","","15995","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-2-Methyl (absorbed in crystalline sponge)","2',5-dimethyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)","","- C49.98 H38.21 I6 N12 O Zn3 -","- C49.9816 H37.9808 I5.9998 N12 O0.9986 Zn2.9999 -","- C399.853 H303.846 I47.9984 N96 O7.9888 Zn23.9992 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54184","CuKα","","0.0635","0.058","","","0.1873","0.1913","","","","","","1.047","","","","has coordinates,has disorder","284770","2023-07-04","02:00:19",""
"1569424","34.9529","0.0006","14.9266","0.0002","30.7318","0.0005","90","","101.777","0.002","90","","15696.1","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Phenyl Biaryl Alcohol-2-Phenyl (absorbed in crystalline sponge)","2''-methyl-[1,1':3',1''-terphenyl]-4'-ol (absorbed in crystalline sponge)","","- C48.24 H36.74 I6 N12 O0.53 Zn3 -","- C48.2403 H36.7392 I6.0008 N12 O0.5337 Zn3.0004 -","- C385.922 H293.914 I48.0064 N96 O4.2696 Zn24.0032 -","8","1","","Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.","A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges","IUCrJ","2023","10","4","497","508","10.1107/S2052252523005146","","x-ray","1.54178","CuKα","","0.0643","0.0587","","","0.1757","0.1807","","","","","","1.036","","","","has coordinates,has disorder","284770","2023-07-04","02:00:19",""
"1569763","7.884","0.0003","7.2121","0.0003","16.7362","0.0006","90","","94.4437","0.0003","90","","948.76","0.06","100","0.2","100","0.2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,3-bis(2-hydroxyethyl)-6-methylpyrimidine-2,4(1H,3H)-dione","","- C9 H14 N2 O4 -","- C9 H14 N2 O4 -","- C36 H56 N8 O16 -","4","1","LT5061","Saifina, Alina F.; Kartashov, Sergey V.; Saifina, Liliya F.; Fayzullin, Robert R.","Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil","IUCrJ","2023","10","5","584","602","10.1107/S2052252523007108","","x-ray","0.71073","MoKα","","0.0182","0.0182","","","0.0286","0.0286","","","","","","1.005","","","","has coordinates","285967","2023-09-02","02:10:47",""
"1569894","9.4322","0.0004","11.3669","0.0004","16.0822","0.0007","90","","106","0.004","90","","1657.46","0.12","113.15","","113.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H16 N2 O10 Zn -","- C14 H16 N2 O10 Zn -","- C56 H64 N8 O40 Zn4 -","4","1","ED5029","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","x-ray","0.71073","MoKα","","0.0704","0.0519","","","0.1173","0.126","","","","","","1.104","","","","has coordinates","286397","2023-09-19","01:47:59",""
"1569895","10.2539","0.0005","10.2539","0.0005","30.4058","0.0015","90","","90","","90","","3196.9","0.3","193","2","193","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C14 H16 Co N2 O10 -","- C14 H16 Co N2 O10 -","- C112 H128 Co8 N16 O80 -","8","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","","1.34139","GaKα","","0.0306","0.0297","","","0.0948","0.096","","","","","","0.858","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569896","8.5332","0.0002","9.6081","0.0002","14.1363","0.0003","95.32","0.001","97.103","0.001","104.473","0.001","1104.36","0.04","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H18 N4 O7 Zn -","- C24 H18 N4 O7 Zn -","- C48 H36 N8 O14 Zn2 -","2","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","","0.71073","MoKα","","0.0349","0.0311","","","0.1086","0.1145","","","","","","0.923","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569897","7.7901","0.0004","10.0895","0.0007","15.5233","0.0008","94.751","0.002","101.411","0.002","107.809","0.002","1125.17","0.11","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H20 Co N4 O8 -","- C24 H20 Co N4 O8 -","- C48 H40 Co2 N8 O16 -","2","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","","0.71073","MoKα","","0.0413","0.0347","","","0.1121","0.1209","","","","","","0.866","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569898","7.2074","0.0004","16.8579","0.0007","18.3599","0.0007","90","","100.371","0.002","90","","2194.31","0.17","193","","193","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H18 Cu N4 O7 -","- C24 H18 Cu N4 O7 -","- C96 H72 Cu4 N16 O28 -","4","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","","0.71073","MoKα","","0.0692","0.0472","","","0.0956","0.1042","","","","","","1.065","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569899","12.02","0.002","11.953","0.002","14.174","0.003","90","","103.163","0.007","90","","1982.9","0.6","173","","173","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H18 N4 O6 -","- C24 H18 N4 O6 -","- C96 H72 N16 O24 -","4","0.5","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","x-ray","0.71073","MoKα","","0.0507","0.046","","","0.1249","0.1294","","","","","","1.074","","","","has coordinates","286397","2023-09-19","01:48:00",""
"1569900","14.1895","0.001","14.8309","0.0009","22.402","0.0015","90","","92.676","0.006","90","","4709.2","0.5","113.15","","113.15","","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C50 H48 N8 O14 Zn -","- C50 H48 N8 O14 Zn -","- C200 H192 N32 O56 Zn4 -","4","1","","Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng","A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.","IUCrJ","2023","10","6","","","10.1107/S2052252523007650","","x-ray","0.71073","MoKα","","0.1433","0.0647","","","0.1039","0.1312","","","","","","1.002","","","","has coordinates","286397","2023-09-19","01:48:01",""
"1569988","9.4895","0.0004","11.6539","0.0005","13.4967","0.0006","114.125","0.001","100.242","0.001","91.853","0.001","1331.33","0.1","90","","90","","","","","","","","","4","P -1","-P 1","2","","","","- C34 H26 N2 S2 -","- C34 H26 N2 S2 -","- C68 H52 N4 S4 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0603","0.0439","","","0.0963","0.1036","","","","","","1.043","","","","has coordinates","286553","2023-09-27","02:10:25",""
"1569989","9.8916","0.0004","25.9653","0.001","10.937","0.0006","90","","109.525","0.001","90","","2647.5","0.2","90","","90","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C34 H26 N2 S2 -","- C34 H26 N2 S2 -","- C136 H104 N8 S8 -","4","0.5","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0372","0.0337","","","0.0908","0.0944","","","","","","1.056","","","","has coordinates,has disorder","286553","2023-09-27","02:10:26",""
"1569990","17.1862","0.0006","12.2494","0.0004","18.3174","0.0006","90","","113.273","0.001","90","","3542.4","0.2","90","","90","","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","","","- C84 H64 N4 O12 S4 -","- C84 H64 N4 O12 S4 -","- C168 H128 N8 O24 S8 -","2","0.5","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0622","0.0453","","","0.1111","0.1225","","","","","","1.022","","","","has coordinates,has disorder","286553","2023-09-27","02:10:26",""
"1569991","10.602","0.002","16.714","0.004","24.181","0.005","71.454","0.006","88.132","0.006","78.607","0.006","3980.2","1.5","90","","90","","","","","","","","","5","P -1","-P 1","2","","","","- C185 H145 N8 O28 S8 -","- C185 H145 N8 O28 S8 -","- C185 H145 N8 O28 S8 -","1","0.5","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.1188","0.0879","","","0.2205","0.2382","","","","","","1.095","","","","has coordinates,has disorder","286553","2023-09-27","02:10:26",""
"1569992","9.6987","0.0002","20.7245","0.0005","22.9341","0.0006","90","","101.68","0.001","90","","4514.32","0.19","90","","90","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C49 H35 N2 O12 S2 -","- C49 H35 N2 O12 S2 -","- C196 H140 N8 O48 S8 -","4","1","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0923","0.0519","","","0.1034","0.118","","","","","","1.022","","","","has coordinates,has disorder","286553","2023-09-27","02:10:26",""
"1569993","30.6739","0.0012","9.6686","0.0004","24.285","0.0009","90","","90","","90","","7202.3","0.5","90","","90","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C42 H32 N2 O4 S2 -","- C42 H32 N2 O4 S2 -","- C336 H256 N16 O32 S16 -","8","2","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0433","0.0358","","","0.0841","0.088","","","","","","1.032","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1569994","9.8404","0.0004","21.4458","0.0008","67.537","0.003","90","","90","","90","","14252.7","1","90","","90","","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C68 H56 Co N4 O2 S4 -","- C68 H56 Co N4 O2 S4 -","- C544 H448 Co8 N32 O16 S32 -","8","0.25","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0663","0.048","","","0.1055","0.1143","","","","","","1.034","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1569995","9.8621","0.0006","21.6164","0.0013","67.069","0.004","90","","90","","90","","14298","1.5","100","","100","","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C68 H56 N4 Ni O2 S4 -","- C68 H56 N4 Ni O2 S4 -","- C544 H448 N32 Ni8 O16 S32 -","8","0.25","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.41328","synchrotron","","0.0435","0.0378","","","0.0977","0.1011","","","","","","1.086","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1569996","9.8296","0.0005","21.4844","0.0012","67.4","0.004","90","","90","","90","","14233.7","1.4","90","","90","","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C68 H56 N6 O8 S4 Zn -","- C68 H56 N6 O8 S4 Zn -","- C544 H448 N48 O64 S32 Zn8 -","8","0.25","","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0965","0.0863","","","0.2209","0.2268","","","","","","1.21","","","","has coordinates,has disorder","286553","2023-09-27","02:10:27",""
"1569997","9.8116","0.0012","21.432","0.003","69.162","0.008","90","","90","","90","","14544","3","90","","90","","","","","","","","","6","F d d d :2","-F 2uv 2vw","70","","","","- C68 H56 Cd N6 O8 S4 -","- C68 H56 Cd N6 O8 S4 -","- C544 H448 Cd8 N48 O64 S32 -","8","0.25","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0937","0.0927","","","0.2321","0.2326","","","","","","1.268","","","","has coordinates,has disorder","286553","2023-09-27","02:10:27",""
"1569998","9.496","0.003","10.032","0.003","17.38","0.005","86.772","0.008","84.163","0.009","83.443","0.009","1634.7","0.9","90","","90","","","","","","","","","7","P -1","-P 1","2","","","","- C35 H28 Cl2 Cu I N2 S2 -","- C35 H28 Cl2 Cu I N2 S2 -","- C70 H56 Cl4 Cu2 I2 N4 S4 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0844","0.0553","","","0.1279","0.1388","","","","","","1.046","","","","has coordinates,has disorder","286553","2023-09-27","02:10:27",""
"1569999","9.5108","0.0003","11.4444","0.0003","16.0164","0.0004","105.012","0.001","98.452","0.001","99.178","0.001","1629.52","0.08","90","","90","","","","","","","","","7","P -1","-P 1","2","","","","- C74 H66 Br2 Cu N6 O2 S4 -","- C74 H66 Br2 Cu N6 O2 S4 -","- C74 H66 Br2 Cu N6 O2 S4 -","1","0.5","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.058","0.044","","","0.1104","0.1167","","","","","","1.051","","","","has coordinates,has disorder","286553","2023-09-27","02:10:27",""
"1570000","10.1753","0.0013","10.952","0.0013","18.411","0.002","89.839","0.004","82.711","0.004","69.145","0.004","1899.8","0.4","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C42 H33 N3 O8 S2 Zn -","- C42 H33 N3 O8 S2 Zn -","- C84 H66 N6 O16 S4 Zn2 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0508","0.0428","","","0.1027","0.106","","","","","","1.053","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1570001","14.2712","0.0009","14.7916","0.0009","19.2839","0.0012","98.124","0.002","104.4","0.002","117.968","0.002","3320.3","0.4","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C82 H60 N4 O5 S4 Zn -","- C82 H60 N4 O5 S4 Zn -","- C164 H120 N8 O10 S8 Zn2 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0744","0.0446","","","0.0888","0.0991","","","","","","1.014","","","","has coordinates","286553","2023-09-27","02:10:27",""
"1570002","11.873","0.002","17.012","0.003","22.921","0.004","78.006","0.004","76.999","0.004","83.799","0.004","4403.4","1.3","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C90 H93 N7 O17 S4 Zn2 -","- C90 H93 N7 O17 S4 Zn2 -","- C180 H186 N14 O34 S8 Zn4 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.1171","0.0765","","","0.1916","0.2142","","","","","","1.043","","","","has coordinates,has disorder","286553","2023-09-27","02:10:28",""
"1570003","10.1309","0.0004","11.6998","0.0004","19.7642","0.0007","76.491","0.001","78.625","0.001","67.929","0.001","2095.27","0.13","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C46 H39 N3 O8 S2 Zn -","- C46 H39 N3 O8 S2 Zn -","- C92 H78 N6 O16 S4 Zn2 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0874","0.0562","","","0.1053","0.1185","","","","","","1.027","","","","has coordinates","286553","2023-09-27","02:10:28",""
"1570004","10.262","0.0011","11.2119","0.0012","18.905","0.002","87.543","0.003","82.666","0.003","66.797","0.003","1982.8","0.4","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C46 H37 N3 O7 S2 Zn -","- C46 H37 N3 O7 S2 Zn -","- C92 H74 N6 O14 S4 Zn2 -","2","1","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.1263","0.0693","","","0.1156","0.135","","","","","","1.051","","","","has coordinates","286553","2023-09-27","02:10:28",""
"1570005","15.4656","0.0004","15.4656","0.0004","45.0635","0.0014","90","","90","","120","","9334.5","0.4","90","","90","","","","","","","","","6","P 64 2 2","P 64 2 (0 0 2)","181","","","","- C48 H38 N2 O6 S2 Zn -","- C48 H38 N2 O6 S2 Zn -","- C288 H228 N12 O36 S12 Zn6 -","6","0.5","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0704","0.0522","","","0.1103","0.1172","","","","","","1.054","","","","has coordinates,has disorder","286553","2023-09-27","02:10:28",""
"1570006","20.2935","0.0007","16.6798","0.0006","25.1409","0.0012","90","","109.835","0.001","90","","8005.1","0.6","273.15","","273.15","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C76 H56 N4 O4 S4 Zn2 -","- C76 H56 N4 O4 S4 Zn2 -","- C304 H224 N16 O16 S16 Zn8 -","4","0.5","YC5044","Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.","Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.","IUCrJ","2023","10","6","","","10.1107/S2052252523008060","","","0.71073","MoKα","","0.0435","0.0337","","","0.0841","0.0893","","","","","","1.06","","","","has coordinates","286553","2023-09-27","02:10:28",""
"1570096","12.6847","0.0003","5.8648","0.0002","23.2236","0.0005","90","","93.284","0.002","90","","1724.84","0.08","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Hexafluorobenzene:pyrrole","","- C34 H20 F18 N4 -","- C34 H20 F18 N4 -","- C68 H40 F36 N8 -","2","0.5","LT5060","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.0701","0.0605","","","0.1594","0.1669","","","","","","1.051","","","","has coordinates,has disorder","286893","2023-10-11","02:21:03",""
"1570097","5.8577","0.0001","10.4534","0.0002","17.3482","0.0003","90","","90","","90","","1062.28","0.03","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","pyridine:hexafluorobenzene","","- C11 H5 F6 N -","- C11 H5 F6 N -","- C44 H20 F24 N4 -","4","1","","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.0429","0.0346","","","0.0929","0.0983","","","","","","1.065","","","","has coordinates,has disorder","286893","2023-10-11","02:21:04",""
"1570098","6.3499","0.0004","7.2178","0.0005","7.3804","0.0005","108.087","0.007","93.949","0.006","98.796","0.006","315.32","0.04","160","","160","","","","","","","","","3","P -1","-P 1","2","","p-xylene:pentafluorobenzene","","- C14 H11 F5 -","- C14 H11.002 F4.998 -","- C14 H11.002 F4.998 -","1","0.5","","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.0692","0.0617","","","0.1742","0.1894","","","","","","1.156","","","","has coordinates,has disorder","286893","2023-10-11","02:21:04",""
"1570099","10.2296","0.0005","8.7819","0.0005","14.6776","0.0007","106.811","0.005","80.111","0.004","97.168","0.004","1239.51","0.12","120","","120","","","","","","","","","3","I -1","-I 1","2","","p-xylene:pentafluorobenzene","","- C14 H11 F5 -","- C14 H11.001 F4.999 -","- C56 H44.004 F19.996 -","4","","","Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl","Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.","IUCrJ","2023","10","6","","","10.1107/S2052252523008163","","x-ray","1.54184","CuKα","","0.077","0.0685","","","0.201","0.2184","","","","","","1.092","","","","has coordinates,has disorder","286893","2023-10-11","02:21:04",""
"1570230","18.302","0.002","18.302","0.002","36.441","0.003","90","","90","","90","","12206","2","100","2","100","2","","","","","","","","1","P 21 21 21","P 2ac 2ab","19","","","","- P4 -","- P4 -","- P464 -","116","29","LT5062","Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar","A new polymorph of white phosphorus at ambient conditions","IUCrJ","2023","10","6","766","771","10.1107/S2052252523009247","","","0.71073","MoKα","","0.0393","0.0363","","","0.0818","0.0836","","","","","","1.009","","","","has coordinates","287195","2023-11-01","03:25:38",""
"1570231","18.298","0.002","18.298","0.002","36.408","0.003","90","","90","","90","","12190","2","100","2","100","2","","","","","","","","1","P 21 21 21","P 2ac 2ab","19","","","","- P4 -","- P4 -","- P464 -","116","29","LT5062","Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar","A new polymorph of white phosphorus at ambient conditions","IUCrJ","2023","10","6","766","771","10.1107/S2052252523009247","","","0.71073","MoKα","","0.036","0.0338","","","0.0758","0.0768","","","","","","1.127","","","","has coordinates","287195","2023-11-01","03:25:39",""