# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-01T05:26:35+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 'Crystals') AND volume = 12 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
"1566036","9.9153","0.0008","9.376","0.0006","9.8044","0.0009","90","","118.365","0.003","90","","802.04","0.11","299","2","299","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca3 Cs2 O16 S4 -","- Ca3 Cs2 O16 S4 -","- Ca6 Cs4 O32 S8 -","2","0.5","","Fang, Penglin; Tang, Wenyue; Shen, Yaoguo; Hong, Jinquan; Li, Yongming; Jia, Junrong","Crystal Structure and Theoretical Analysis of Cs2Ca3(SO4)4","Crystals","2022","12","2","126","","10.3390/cryst12020126","","","0.71073","MoKα","","0.0521","0.0438","","","0.0832","0.0864","","","","","","1.246","","","","has coordinates","272126","2022-01-19","09:06:20",""
"1567430","11.6876","0.001","24.898","0.003","13.833","0.002","90","","90","","90","","4025.4","0.8","220","2","220","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H13 N O Si -","- C8 H13 N O Si -","- C128 H208 N16 O16 Si16 -","16","2","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0478","0.0419","","","0.1136","0.1205","","","","","","1.074","","","","has coordinates","277147","2022-08-06","19:38:02",""
"1567431","6.6079","0.0007","7.2078","0.0006","11.1025","0.0012","90","","97.954","0.009","90","","523.71","0.09","220","2","220","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C8 H13 N S Si -","- C8 H13 N S Si -","- C16 H26 N2 S2 Si2 -","2","0.5","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0354","0.033","","","0.0914","0.0948","","","","","","1.106","","","","has coordinates","277147","2022-08-06","19:38:02",""
"1567432","12.7881","0.0006","10.7211","0.0006","18.6634","0.0008","90","","90.247","0.004","90","","2558.8","0.2","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H14 N2 O2 Si -","- C12 H14 N2 O2 Si -","- C96 H112 N16 O16 Si8 -","8","2","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0849","0.046","","","0.0965","0.1112","","","","","","1.045","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567433","9.7145","0.0004","11.5896","0.0005","12.9509","0.0006","73.601","0.003","89.903","0.003","85.998","0.003","1395.13","0.11","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H14 N2 S2 Si -","- C12 H14 N2 S2 Si -","- C48 H56 N8 S8 Si4 -","4","2","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.031","0.0293","","","0.0779","0.0793","","","","","","1.058","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567434","6.1626","0.0002","8.8822","0.0003","26.4639","0.0009","88.692","0.003","88.561","0.003","81.453","0.003","1431.76","0.08","200","2","200","2","","","","","","","","5","P 1","P 1","1","","","","- C22 H18 N2 O2 Si -","- C22 H18 N2 O2 Si -","- C66 H54 N6 O6 Si3 -","3","3","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0443","0.0389","","","0.1002","0.1061","","","","","","1.057","","","","has coordinates,has disorder","277147","2022-08-06","19:38:03",""
"1567435","9.4763","0.0008","10.2415","0.0008","11.1044","0.0008","96.698","0.006","114.442","0.006","90.107","0.006","972.92","0.14","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H18 N2 S2 Si -","- C22 H18 N2 S2 Si -","- C44 H36 N4 S4 Si2 -","2","1","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0367","0.0313","","","0.0794","0.0837","","","","","","1.102","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567436","12.3581","0.0004","12.704","0.0004","12.5693","0.0004","90","","90.262","0.002","90","","1973.33","0.11","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H18 N2 S2 Si -","- C22 H18 N2 S2 Si -","- C88 H72 N8 S8 Si4 -","4","1","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0533","0.0389","","","0.0847","0.0905","","","","","","1.042","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567437","10.9877","0.0005","19.5766","0.0009","9.7361","0.0005","90","","97.501","0.004","90","","2076.33","0.17","200","2","200","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H18 N2 S2 Si -","- C22 H18 N2 S2 Si -","- C88 H72 N8 S8 Si4 -","4","0.5","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.069","0.0429","","","0.0913","0.1001","","","","","","1.081","","","","has coordinates","277147","2022-08-06","19:38:03",""
"1567438","9.7034","0.0009","11.2023","0.0009","13.2853","0.0013","73.607","0.007","72.232","0.007","82.511","0.007","1317.8","0.2","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H26 N2 S2 Si -","- C25.5 H22 N2 S2 Si -","- C51 H44 N4 S4 Si2 -","2","1","","Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg","Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution","Crystals","2022","12","8","1054","","10.3390/cryst12081054","","","0.71073","MoKα","","0.0563","0.0365","","","0.0861","0.0929","","","","","","1.043","","","","has coordinates,has disorder","277147","2022-08-06","19:38:03",""
"1567585","8.7148","0.0003","18.4121","0.0006","18.2547","0.0005","90","","101.524","0.002","90","","2870.06","0.16","150","","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C68 H48 Co N10 S2 -","- C68 H48 Co N10 S2 -","- C136 H96 Co2 N20 S4 -","2","0.5","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1614","0.1458","","","0.3652","0.3729","","","","","","0.977","","","","has coordinates","277684","2022-09-06","16:17:10",""
"1567586","8.3422","0.0001","16.5164","0.0003","19.9774","0.0003","90","","100.072","0.001","90","","2710.13","0.07","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C54 H50 Cl6 Co N10 S2 -","- C54 H50 Cl6 Co N10 S2 -","- C108 H100 Cl12 Co2 N20 S4 -","2","0.5","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1143","0.0956","","","0.2215","0.2451","","","","","","1.069","","","","has coordinates","277685","2022-09-06","16:17:44",""
"1567587","14.7142","0.0009","9.842","0.0005","25.64","0.0017","90","","94.944","0.005","90","","3699.3","0.4","150","","150","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C73 H59 Cl9 Co N10 O2 S2 -","- C72 H58 Cl6 Co N10 O2 S2 -","- C144 H116 Cl12 Co2 N20 O4 S4 -","2","0.5","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1041","0.0845","","","0.2057","0.2316","","","","","","1.019","","","","has coordinates","277686","2022-09-06","16:18:23",""
"1567588","13.3183","0.0003","12.5045","0.0002","15.2418","0.0004","90","","96.533","0.002","90","","2521.87","0.1","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C52.8 H48.8 Cl2.4 Co N10 S2 -","- C52.8 H48.8 Cl2.4 Co N10 S2 -","- C105.6 H97.6 Cl4.8 Co2 N20 S4 -","2","0.5","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1069","0.103","","","0.2365","0.24","","","","","","0.941","","","","has coordinates,has disorder","277687","2022-09-06","16:18:58",""
"1567589","34.855","0.005","8.6116","0.0008","30.178","0.005","90","","146.585","0.007","90","","4988.3","1.5","150","","150","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C33 H24 N4 -","- C33 H24 N4 -","- C264 H192 N32 -","8","1","","Rocco, Dalila; Nikoletić, Anamarija; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.","To Be or Not to Be a (4,4) Net: Reactions of 4′-{4-(N,N-Diethylaminophenyl)}- and 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″- and 4,2′:6′,4″-Terpyridines with Cobalt(II) Thiocyanate","Crystals","2022","12","8","1136","","10.3390/cryst12081136","","x-ray","1.54186","CuKα","","0.1376","0.0975","","","0.2194","0.2699","","","","","","1.016","","","","has coordinates","277688","2022-09-06","16:19:34",""
"1567735","6.9848","0.0003","6.9848","0.0003","5.4744","0.0002","90","","90","","120","","231.3","0.016","100","0.7","100","0.7","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Balashova, Elena; Levin, Aleksandr A.; Davydov, Valery; Smirnov, Alexander; Starukhin, Anatoly; Pavlov, Sergey; Krichevtsov, Boris; Zolotarev, Andrey; Zhang, Hongjun; Li, Fangzhe; Ke, Hua","Croconic Acid Doped Glycine Single Crystals: Growth, Crystal Structure, UV-Vis, FTIR, Raman and Photoluminescence Spectroscopy","Crystals","2022","12","10","1342","","10.3390/cryst12101342","","x-ray","1.54184","CuKα","","0.0299","0.0299","","","0.0735","0.0735","","","","","","1.09","","","","has coordinates","278483","2022-10-07","10:07:07",""
"1567736","5.1004","0.0005","11.9664","0.0009","5.457","0.0005","90","","111.714","0.003","90","","309.43","0.05","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","","Balashova, Elena; Levin, Aleksandr A.; Davydov, Valery; Smirnov, Alexander; Starukhin, Anatoly; Pavlov, Sergey; Krichevtsov, Boris; Zolotarev, Andrey; Zhang, Hongjun; Li, Fangzhe; Ke, Hua","Croconic Acid Doped Glycine Single Crystals: Growth, Crystal Structure, UV-Vis, FTIR, Raman and Photoluminescence Spectroscopy","Crystals","2022","12","10","1342","","10.3390/cryst12101342","","","0.71073","MoKα","","0.0416","0.0345","","","0.1109","0.1173","","","","","","1.158","","","","has coordinates","278484","2022-10-07","10:07:39",""
"1567904","16.9178","0.0013","13.6023","0.001","12.8848","0.001","90","","108.53","0.003","90","","2811.3","0.4","173","2","173","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","","","- C12 H40 F18 Fe4 N6 O2 -","- C12 H36 F18 Fe4 N6 O2 -","- C48 H144 F72 Fe16 N24 O8 -","4","1","","Li, Teng; Lightfoot, Philip","Layered Hybrid iron Fluorides","Crystals","2022","12","10","1443","","10.3390/cryst12101443","","","0.71075","MoKα","","0.0524","0.0331","","","0.0843","0.0913","","","","","","1.006","","","","has coordinates,has disorder","279032","2022-11-07","14:55:37",""
"1567905","11.4695","0.0008","5.8774","0.0004","13.609","0.001","90","","91.553","0.006","90","","917.06","0.11","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C4 H14 F5 Fe N2 O -","- C4 H14 F5 Fe N2 O -","- C16 H56 F20 Fe4 N8 O4 -","4","1","","Li, Teng; Lightfoot, Philip","Layered Hybrid iron Fluorides","Crystals","2022","12","10","1443","","10.3390/cryst12101443","","","0.71075","MoKα","","0.0275","0.025","","","0.0756","0.0769","","","","","","1.045","","","","has coordinates","279033","2022-11-07","14:56:03",""
"1567906","20.5365","0.0014","13.5405","0.0009","13.5727","0.0009","90","","92.588","0.004","90","","3770.4","0.4","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C8 H26 F13 Fe3 N4 O -","- C8 H24 F13 Fe3 N4 O -","- C64 H192 F104 Fe24 N32 O8 -","8","1","","Li, Teng; Lightfoot, Philip","Layered Hybrid iron Fluorides","Crystals","2022","12","10","1443","","10.3390/cryst12101443","","","0.71075","MoKα","","0.1386","0.0608","","","0.1364","0.179","","","","","","1.014","","","","has coordinates","279034","2022-11-07","14:56:31",""