# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-03T02:52:03+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 'Crystal Growth & Design') AND volume = 20 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
"4517199","15.2581","0.0005","5.4371","0.0002","22.7506","0.0007","90","","92.078","0.001","90","","1886.14","0.11","173","2","173.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H14 N2 O4 S2 -","- C22 H14 N2 O4 S2 -","- C88 H56 N8 O16 S8 -","4","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.0569","0.038","","","0.0869","0.0991","","","","","","1.051","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517200","8.2671","0.0003","5.6879","0.0002","29.3755","0.0013","90","","93.901","0.001","90","","1378.11","0.09","173","2","173.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H24 N2 O4 S2 -","- C36 H24 N2 O4 S2 -","- C72 H48 N4 O8 S4 -","2","0.5","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.0511","0.0392","","","0.093","0.0993","","","","","","1.109","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517201","5.7858","0.0003","8.6281","0.0004","15.0315","0.0007","102.014","0.002","92.9","0.002","92.926","0.002","731.55","0.06","173","2","173.15","","","","","","","","","5","P 1","P 1","1","","","","- C37 H26 N2 O4 S2 -","- C37 H26 N2 O4 S2 -","- C37 H26 N2 O4 S2 -","1","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.0396","0.0347","","","0.0869","0.0921","","","","","","1.001","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517202","17.4089","0.0005","7.332","0.0002","24.3958","0.0007","90","","102.09","0.001","90","","3044.86","0.15","173","2","173.15","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C36 H23 Br N2 O4 S2 -","- C36 H23 Br N2 O4 S2 -","- C144 H92 Br4 N8 O16 S8 -","4","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.0783","0.0445","","","0.0867","0.0981","","","","","","1.054","","","","has coordinates,has disorder","246542","2020-10-21","18:00:00",""
"4517203","9.7763","0.0003","11.4782","0.0004","13.9099","0.0004","108.447","0.002","97.354","0.002","90.644","0.002","1466.28","0.08","173","2","173.15","","","","","","","","","6","P -1","-P 1","2","","","","- C36 H23 Br N2 O4 S2 -","- C36 H23 Br N2 O4 S2 -","- C72 H46 Br2 N4 O8 S4 -","2","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.0752","0.0388","","","0.0597","0.0663","","","","","","0.895","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517204","8.161","0.0006","7.3167","0.0005","25.7134","0.0014","90","","98.197","0.003","90","","1519.7","0.17","173","2","173.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C37 H24 N2 O5 S2 -","- C37 H24 N2 O5 S2 -","- C74 H48 N4 O10 S4 -","2","0.5","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.1111","0.05","","","0.0882","0.1031","","","","","","0.91","","","","has coordinates,has disorder","246542","2020-10-21","18:00:00",""
"4517205","7.3991","0.0002","12.6798","0.0003","17.2264","0.0005","101.818","0.002","100.205","0.002","99.579","0.002","1522.03","0.07","173","2","173.15","","","","","","","","","5","P -1","-P 1","2","","","","- C38 H26 N2 O4 S2 -","- C38 H26 N2 O4 S2 -","- C76 H52 N4 O8 S4 -","2","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.0915","0.0397","","","0.078","0.0887","","","","","","0.85","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517206","25.9145","0.0006","6.7971","0.0001","17.1675","0.0004","90","","118.284","0.001","90","","2662.91","0.1","173","2","173.15","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H22 N2 O4 S2 -","- C32 H22 N2 O4 S2 -","- C128 H88 N8 O16 S8 -","4","0.5","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.057","0.0338","","","0.0798","0.0876","","","","","","0.981","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517207","13.4924","0.0017","8.1242","0.0009","26.524","0.003","90","","90.202","0.01","90","","2907.4","0.6","173","2","173.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H24 N2 O4 S2 -","- C36 H24 N2 O4 S2 -","- C144 H96 N8 O16 S8 -","4","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.3321","0.0518","","","0.0564","0.0991","","","","","","0.676","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517208","11.618","0.004","28.927","0.009","8.462","0.003","90","","90","","90","","2843.9","1.7","173","2","173.15","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C36 H24 N2 O4 S2 -","- C36 H24 N2 O4 S2 -","- C144 H96 N8 O16 S8 -","4","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.2474","0.1167","","","0.1892","0.2372","","","","","","1.013","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517209","13.8166","0.0006","8.1675","0.0003","26.586","0.001","90","","90.411","0.002","90","","3000.1","0.2","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C37 H26 N2 O4 S2 -","- C37 H26 N2 O4 S2 -","- C148 H104 N8 O16 S8 -","4","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.1274","0.0477","","","0.0798","0.0998","","","","","","0.876","","","","has coordinates,has disorder","246542","2020-10-21","18:00:00",""
"4517210","29.953","0.003","22.96","0.003","8.559","0.001","90","","93.217","0.008","90","","5876.9","1.2","173","2","173.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C36 H23 Br N2 O4 S2 -","- C36 H23 Br N2 O4 S2 -","- C288 H184 Br8 N16 O32 S16 -","8","2","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.1445","0.0811","","","0.1911","0.2131","","","","","","0.978","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517211","17.15","0.001","13.8999","0.001","13.3182","0.0008","90","","110.989","0.003","90","","2964.2","0.3","173","2","173.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C37 H24 N2 O5 S2 -","- C37 H24 N2 O5 S2 -","- C148 H96 N8 O20 S8 -","4","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.1689","0.0509","","","0.0578","0.0777","","","","","","0.807","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517212","18.9839","0.0008","18.9144","0.0008","8.4209","0.0004","90","","99.386","0.002","90","","2983.2","0.2","173","2","173.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H26 N2 O4 S2 -","- C38 H26 N2 O4 S2 -","- C152 H104 N8 O16 S8 -","4","1","","Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.","Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals","Crystal Growth & Design","2019","20","1","291","","10.1021/acs.cgd.9b01167","","","0.71073","MoKα","","0.0494","0.0371","","","0.085","0.0908","","","","","","1.027","","","","has coordinates","246542","2020-10-21","18:00:00",""
"4517396","13.6251","0.0006","15.5532","0.0006","15.146","0.0006","90","","98.224","0.001","90","","3176.6","0.2","150","","150","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C37 H18 F3 N O9 P2 S -","- C37 H18 F3 N O9 P2 S -","- C148 H72 F12 N4 O36 P8 S4 -","4","1","","Alice Heskia; Thierry Maris; James D. Wuest","Bis(phosphangulene)iminium Salts. Holding on to Fullerenes with Phangs","Cryst. Growth & Design","2020","20","","1319","1327","10.1021/acs.cgd.9b01568","","x-ray","1.34139","GaKα","","0.0408","0.0395","","","0.1016","0.103","","","","","","1.082","","","","has coordinates,has Fobs","248030","2020-10-21","18:00:00",""
"4517397","13.0119","0.0004","15.621","0.0005","14.9019","0.0005","90","","97.364","0.002","90","","3003.96","0.17","150","","150","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C36 H18 B F4 N O6 P2 -","- C36 H18 B F4 N O6 P2 -","- C144 H72 B4 F16 N4 O24 P8 -","4","1","","Alice Heskia; Thierry Maris; James D. Wuest","Bis(phosphangulene)iminium Salts. Holding on to Fullerenes with Phangs","Cryst. Growth & Design","2020","20","","1319","1327","10.1021/acs.cgd.9b01568","","x-ray","1.34139","GaKα","","0.0785","0.059","","","0.1457","0.1571","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","248031","2020-10-21","18:00:00",""
"4517398","15.9625","0.0005","16.9936","0.0005","25.4614","0.0008","90","","97.837","0.002","90","","6842.2","0.4","150","","150","","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C156 H84 Ag4 Br8 Cl2 N4 O25 P8 -","- C156 H84 Ag4 Br8 Cl2 N4 O25 P8 -","- C312 H168 Ag8 Br16 Cl4 N8 O50 P16 -","2","0.5","","Alice Heskia; Thierry Maris; James D. Wuest","Bis(phosphangulene)iminium Salts. Holding on to Fullerenes with Phangs","Cryst. Growth & Design","2020","20","","1319","1327","10.1021/acs.cgd.9b01568","","x-ray","1.34139","GaKα","","0.0796","0.0638","","","0.1701","0.1867","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","248032","2020-10-21","18:00:00",""
"4517399","13.8832","0.0006","35.9157","0.0017","14.1516","0.0006","90","","119.08","0.002","90","","6166.8","0.5","150","","150","","","","","","","","","8","P 1 21/m 1","-P 2yb","11","","","","- C104 H22 Ag7 F24 N O32 P2 S8 -","- C104 H22 Ag7 F24 N O32 P2 S8 -","- C208 H44 Ag14 F48 N2 O64 P4 S16 -","2","0.5","","Alice Heskia; Thierry Maris; James D. Wuest","Bis(phosphangulene)iminium Salts. Holding on to Fullerenes with Phangs","Cryst. Growth & Design","2020","20","","1319","1327","10.1021/acs.cgd.9b01568","","x-ray","1.34139","GaKα","","0.0723","0.0624","","","0.168","0.1747","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","248033","2020-10-21","18:00:00",""
"4517400","21.7542","0.0011","21.1692","0.0011","14.5338","0.0008","90","","97.072","0.003","90","","6642.2","0.6","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C36 H18 I N O6 P2 -","- C36 H18 I N O6 P2 -","- C288 H144 I8 N8 O48 P16 -","8","1","","Alice Heskia; Thierry Maris; James D. Wuest","Bis(phosphangulene)iminium Salts. Holding on to Fullerenes with Phangs","Cryst. Growth & Design","2020","20","","1319","1327","10.1021/acs.cgd.9b01568","","x-ray","1.54178","CuKα","","0.0552","0.0508","","","0.13","0.134","","","","","","1.068","","","","has coordinates,has disorder,has Fobs","248036","2020-10-21","18:00:00",""
"4517758","6.56646","0.00002","11.4444","0.00004","6.94202","0.00002","90","","90.5668","0.0003","90","","521.662","0.003","295","","295","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","K2ZrF6","","","- F6 K2 Zr -","- F6 K2 Zr -","- F24 K8 Zr4 -","4","0.5","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Aydar Rakhmatullin","Polymorphism of K2ZrF6","Crystal Growth & Design","2020","20","","3867","3881","10.1021/acs.cgd.0c00166","powder diffraction","x-ray","0.825631","synchrotron","","","","","","","","","1.9943","1.532","","","","","","","has coordinates","253092","2020-10-21","18:00:00",""
"4517759","9.15641","0.00003","9.15641","0.00003","9.15641","0.00003","90","","90","","90","","767.672","0.004","768","","768","","","","","","","","","3","F m -3 m","-F 4 2 3","225","K2ZrF6","","","- F6 K2 Zr -","- F5.9988 K2 Zr -","- F23.9952 K8 Zr4 -","4","0.0208333","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Aydar Rakhmatullin","Polymorphism of K2ZrF6","Crystal Growth & Design","2020","20","","3867","3881","10.1021/acs.cgd.0c00166","powder diffraction","x-ray","0.826946","synchrotron","","","","","","","","","4.1396","1.524","","","","","","","has coordinates","253093","2020-10-21","18:00:00",""
"4517760","6.33605","0.00002","6.33605","0.00002","9.29458","0.00005","90","","90","","90","","373.136","0.003","473","","473","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","K2ZrF6","","","- F6 K2 Zr -","- F6 K2 Zr -","- F12 K4 Zr2 -","2","0.125","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Aydar Rakhmatullin","Polymorphism of K2ZrF6","Crystal Growth & Design","2020","20","","3867","3881","10.1021/acs.cgd.0c00166","powder diffraction","x-ray","0.826946","synchrotron","","","","","","","","","5.102","2.293","","","","","","","has coordinates","253094","2020-10-21","18:00:00",""
"4517761","6.37122","0.00008","20.5603","0.0003","19.6642","0.0003","90","","90","","90","","2575.9","0.06","327","","327","","","","","","","","","3","C m c m","-C 2c 2","63","K2ZrF6","","","- F6 K2 Zr -","- F6 K2 Zr -","- F96 K32 Zr16 -","16","1","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Aydar Rakhmatullin","Polymorphism of K2ZrF6","Crystal Growth & Design","2020","20","","3867","3881","10.1021/acs.cgd.0c00166","powder diffraction","x-ray","0.82711","synchrotron","","","","","","","","","6.029","3.447","","","","","","","has coordinates","253095","2020-10-21","18:00:00",""
"4517762","6.4084","0.00005","20.76974","0.00018","19.9888","0.00017","90","","90","","90","","2660.53","0.04","568","","568","","","","","","","","","3","C m c m","-C 2c 2","63","K2ZrF6","","","- F6 K2 Zr -","- F6 K2 Zr -","- F96 K32 Zr16 -","16","1","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Aydar Rakhmatullin","Polymorphism of K2ZrF6","Crystal Growth & Design","2020","20","","3867","3881","10.1021/acs.cgd.0c00166","powder diffraction","x-ray","0.82711","synchrotron","","","","","","","","","7.6317","3.73","","","","","","","has coordinates","253096","2020-10-21","18:00:00",""
"4517763","10.30844","0.00007","6.02909","0.00003","23.80175","0.00014","90","","90","","90","","1479.29","0.015","768","","768","","","","","","","","","3","P n m a","-P 2ac 2n","62","K2ZrF6","","","- F6 K2 Zr -","- F6 K2 Zr -","- F48 K16 Zr8 -","8","1","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Aydar Rakhmatullin","Polymorphism of K2ZrF6","Crystal Growth & Design","2020","20","","3867","3881","10.1021/acs.cgd.0c00166","powder diffraction","x-ray","0.826946","synchrotron","","","","","","","","","13.3758","1.524","","","","","","","has coordinates","253097","2020-10-21","18:00:00",""