# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T02:55:25+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Faraday discussions') AND volume = 231 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
"1562006","25.1903","0.001","29.0888","0.0012","64.585","0.003","90","","90","","90","","47325","3","100","","100","","","","","","","","","5","C 2 2 21","C 2c 2","20","","","","- C195.5 H248 N19 O67 Zr6 -","- C141.5 H122 N O49 Zr6 -","- C1132 H976 N8 O392 Zr48 -","8","1","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","0.71073","MoKα","","0.0367","0.0326","","","0.0769","0.0783","","","","","","1.116","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562007","25.626","0.005","30.235","0.006","61.873","0.012","90","","90","","90","","47939","16","100","","100","","","","","","","","","4","C 2 2 21","C 2c 2","20","","","","- C135 H78 O40 Zr6 -","- C135 H78 O40 Zr6 -","- C1080 H624 O320 Zr48 -","8","1","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","0.71073","synchrotron","","0.0622","0.047","","","0.1207","0.1272","","","","","","0.918","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562008","42.697","0.006","42.697","0.006","37.907","0.008","90","","90","","90","","69106","2","293","2","293","2","","","","","","","","4","I 41 2 2","I 4bw 2bw","98","","","","- C61 H42 O17 Zr3 -","- C61 H42 O17 Zr3 -","- C976 H672 O272 Zr48 -","16","1","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","0.71073","MoKα","","0.1252","0.0616","","","0.156","0.2058","","","","","","0.979","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562009","38.1622","0.0009","38.1622","0.0009","45.5859","0.0015","90","","90","","120","","57495","3","173","2","173","2","","","","","","","","5","P 62 2 2","P 62 2 (0 0 4)","180","","","","- C135 H78 O60 P3 Zr9 -","- C135 H78 O60 P3 Zr9 -","- C810 H468 O360 P18 Zr54 -","6","0.5","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","1.54178","CuKα","","0.1096","0.0755","","","0.1676","0.1797","","","","","","1.026","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562010","45.122","0.006","45.122","0.006","49.238","0.01","90","","90","","120","","86818","2","173","2","173","","","","","","","","","5","P 32 2 1","P 32 2""","154","","","","- C182.67 H102 O60 P3 Zr9 -","- C183 H102 O60 P3 Zr9 -","- C1098 H612 O360 P18 Zr54 -","6","1","","Gong, Wei; Liu, Yan; Cui, Yong","Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.","Faraday discussions","2021","231","0","168","180","10.1039/d1fd00014d","","","0.71073","MoKα","","0.1213","0.0872","","","0.2634","0.2897","","","","","","0.964","","","","has coordinates","270456","2021-11-06","20:11:42",""
"1562402","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2035","0.1738","","","0.4564","0.4704","","","","","","1.66","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562403","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2192","0.1784","","","0.4033","0.4232","","","","","","1.95","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562404","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2109","0.1816","","","0.458","0.473","","","","","","1.582","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562405","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2041","0.178","","","0.4564","0.4719","","","","","","1.595","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562406","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.1809","0.1502","","","0.4058","0.4266","","","","","","1.504","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562407","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2133","0.1792","","","0.4562","0.4763","","","","","","1.54","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562408","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2114","0.1815","","","0.4467","0.4718","","","","","","1.482","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562409","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.1927","0.1726","","","0.4634","0.4749","","","","","","1.719","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562410","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2013","0.1695","","","0.4391","0.4632","","","","","","1.49","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562411","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.2499","0.1813","","","0.4451","0.471","","","","","","1.568","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562412","13.654","0.0019","14.936","0.003","14.311","0.002","90","","118.162","0.011","90","","2573","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 N5 O0.5 Zn1.5 -","- C10 N5 O0.5 Zn1.5 -","- C80 N40 O4 Zn12 -","8","2","","Ge, Meng; Yang, Taimin; Wang, Yanzhi; Carraro, Francesco; Liang, Weibin; Doonan, Christian; Falcaro, Paolo; Zheng, Haoquan; Zou, Xiaodong; Huang, Zhehao","On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks.","Faraday discussions","2021","231","0","66","80","10.1039/d1fd00020a","","","0.0251","electron","","0.193","0.1528","","","0.4052","0.4297","","","","","","1.415","","","","has coordinates","270454","2021-11-06","20:10:51",""
"1562413","12.5382","0.0011","7.5215","0.0007","15.2868","0.0019","90","","94.455","0.009","90","","1437.3","0.3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","methyl 3-(p-tolylsulfonylamino)thiophene-2-carboxylate","","- C13 H13 N O4 S2 -","- C13 H13 N O4 S2 -","- C52 H52 N4 O16 S8 -","4","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54178","CuKα","","0.0729","0.0616","","","0.1678","0.1807","","","","","","1.069","","","","has coordinates","270453","2021-11-06","20:10:37",""
"1562414","19.992","0.006","12.091","0.0017","30.161","0.006","90","","96.166","0.016","90","","7248","3","293","2","293","2","","","","","","","","5","I 1 2/c 1","-I 2yc","15","","Methyl 4-[[(4-methylphenyl)sulfonyl]amino][2,2'-bithiophene]-5-carboxylate","","- C17 H15 N O4 S3 -","- C17 H15 N O4 S3 -","- C272 H240 N16 O64 S48 -","16","2","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0586","0.0497","","","0.1348","0.1434","","","","","","1.032","","","","has coordinates","270453","2021-11-06","20:10:37",""
"1562415","5.968","0.003","7.371","0.003","24.21","0.005","90","","94.51","0.02","90","","1061.7","0.7","293","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","","Methyl 4-(2-thienyl)benzoate","","- C12 H10 O2 S -","- C12 H10 O2 S -","- C48 H40 O8 S4 -","4","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0432","0.0419","","","0.1232","0.1251","","","","","","1.079","","","","has coordinates,has disorder","270453","2021-11-06","20:10:37",""
"1562416","14.212","0.003","6.005","0.001","23.945","0.003","90","","90","","90","","2043.5","0.6","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","methyl-2,2'-bithienyl-5-carboxylate","","- C10 H8 O2 S2 -","- C10 H8 O2 S2 -","- C80 H64 O16 S16 -","8","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0481","0.0458","","","0.1266","0.1294","","","","","","1.071","","","","has coordinates,has disorder","270453","2021-11-06","20:10:37",""
"1562417","20.4772","0.0013","12.4117","0.0008","7.2775","0.0008","90","","96.438","0.007","90","","1838","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2,2'-bithiophene-5-carboxylic acid","","- C9 H6 O2 S2 -","- C9 H6 O2 S2 -","- C72 H48 O16 S16 -","8","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.042","0.0403","","","0.1118","0.1141","","","","","","1.071","","","","has coordinates,has disorder","270453","2021-11-06","20:10:37",""
"1562418","5.802","0.0006","8.7244","0.001","15.004","0.0019","90","","90","","90","","759.49","0.15","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Z-3-chloro-3-(2-thienyl)-2-propenenitrile","","- C7 H4 Cl N S -","- C7 H4 Cl N S -","- C28 H16 Cl4 N4 S4 -","4","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0544","0.051","","","0.159","0.1673","","","","","","1.085","","","","has coordinates,has disorder","270453","2021-11-06","20:10:37",""
"1563957","13.4687","0.0015","14.8959","0.0017","21.264","0.002","90","","90","","90","","4266.2","0.8","100","","100","","","","","","","","","4","P n n m","-P 2 2n","58","","MOF-711","","- C16 H8 O16 Zr3 -","- C16 H8 O15.941 Zr3 -","- C64 H32 O63.764 Zr12 -","4","0.5","","Lee, Seungkyu; Yaghi, Omar M.","'Eye' of the molecule-a viewpoint.","Faraday discussions","2021","231","0","145","149","10.1039/d1fd00032b","","","0.7749","synchrotron","","0.0522","0.041","","","0.1068","0.1111","","","","","","0.999","","","","has coordinates,has disorder","270455","2021-11-06","20:11:02",""
"1564106","24.13","0.005","3.759","0.0008","11.591","0.002","90","","103.34","0.03","90","","1023","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","BPPFTzTz","","- C26 H14 F2 N4 S2 -","- C26 H14 F2 N4 S2 -","- C52 H28 F4 N8 S4 -","2","0.5","","Doheny, Patrick W.; Hua, Carol; Chan, Bun; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M","Substituent effects on through-space intervalence charge transfer in cofacial metal-organic frameworks.","Faraday discussions","2021","231","0","152","167","10.1039/d1fd00021g","","","0.71073","Synchrotron","","0.2435","0.1896","","","0.4316","0.4737","","","","","","1.016","","","","has coordinates,has disorder","270452","2021-11-06","20:10:24",""
"1564107","26.0566","0.0002","18.5354","0.0002","15.6738","0.0001","90","","90","","90","","7569.97","0.11","150.01","0.1","150.01","0.1","","","","","","","","7","P c c n","-P 2ab 2ac","56","","ZnFTzTz","","- C38 H30 F2 N6 O6 S3 Zn -","- C32 H16 F2 N4 O4 S3 Zn -","- C256 H128 F16 N32 O32 S24 Zn8 -","8","1","","Doheny, Patrick W.; Hua, Carol; Chan, Bun; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M","Substituent effects on through-space intervalence charge transfer in cofacial metal-organic frameworks.","Faraday discussions","2021","231","0","152","167","10.1039/d1fd00021g","","x-ray","1.54184","CuKα","","0.071","0.0653","","","0.2036","0.2099","","","","","","1.03","","","","has coordinates,has disorder","270452","2021-11-06","20:10:24",""