# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-03T10:18:31+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 'Acta crystallographica. Section E, Crystallographic communications') AND volume = 72 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
"2311330","5.99933","0.00018","8.2277","0.0002","10.1419","0.0003","74.8964","0.0019","76.019","0.002","71.4496","0.0014","451.27","0.02","300","","300","","","","","","","","","5","P -1","-P 1","2","Sodium potassium hydrogen citrate","sodium potassium hydrogen citrate","","- C6 H6 K Na O7 -","- C6 H6 K Na O7 -","- C12 H12 K2 Na2 O14 -","2","1","BR2256","Rammohan, Alagappa; Kaduk, James A.","Sodium potassium hydrogen citrate, NaKHC6H5O7.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 2","170","173","10.1107/S2056989016000232","powder diffraction","","1.54063","Kα~1~","","","","","","","","","","2.01","","","","","","","has coordinates","245800","2020-10-21","18:00:00",""
"2311331","5.9993","","8.2277","","10.1419","","74.8964","","76.0187","","71.4496","","451.264","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C6 H6 K Na O7 -","- C6 H6 K Na O7 -","- C12 H12 K2 Na2 O14 -","2","1","","Rammohan, Alagappa; Kaduk, James A.","Sodium potassium hydrogen citrate, NaKHC6H5O7.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 2","170","173","10.1107/S2056989016000232","","","","","","","","","","","","","","","","","","","","","has coordinates","245800","2020-10-21","18:00:00",""
"2311332","5.51284","0.00012","7.62583","0.00013","11.37121","0.00014","83.4276","0.0017","88.991","0.002","84.3488","0.0016","472.586","0.014","300","","300","","","","","","","","","5","P -1","-P 1","2","sodium dipotassium citrate","Sodium dipotassium citrate","","- C6 H5 K2 Na O7 -","- C6 H5 K2 Na O7 -","- C12 H10 K4 Na2 O14 -","2","1","CV5503","Rammohan, Alagappa; Kaduk, James A.","Sodium dipotassium citrate, NaK2C6H5O7.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 3","403","406","10.1107/S2056989016002966","powder diffraction","","1.54063","Kα~1~","","","","","","","","","","1.75","","","","","","","has coordinates","245801","2020-10-21","18:00:00",""
"2311333","5.5128","","7.6258","","11.3712","","83.4276","","88.991","","84.3488","","472.58","","300","","","","","","","","","","","5","P -1","-P 1","2","","","","- C6 H5 K2 Na O7 -","- C6 H5 K2 Na O7 -","- C12 H10 K4 Na2 O14 -","2","1","","Rammohan, Alagappa; Kaduk, James A.","Sodium dipotassium citrate, NaK2C6H5O7.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 3","403","406","10.1107/S2056989016002966","","","","","","","","","","","","","","","","","","","","","has coordinates","245801","2020-10-21","18:00:00",""
"2311334","5.2454","0.0005","15.386","0.0014","19.042","0.003","90","","90.927","0.01","90","","1536.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methoxy]benzene-1,2-dicarbonitrile","","- C18 H13 N5 O -","- C18 H13 N5 O -","- C72 H52 N20 O4 -","4","1","HB7573","Shamsudin, Norzianah; Tan, Ai Ling; Young, David J.; Jotani, Mukesh M.; Otero-de-la-Roza, A; Tiekink, Edward R. T.","4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-oxy]benzene-1,2-dicarbo-nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 4","563","569","10.1107/S2056989016004722","","","0.71073","MoKα","","0.1146","0.0565","","","0.1056","0.1357","","","","","","1.07","","","","has coordinates","245802","2020-10-21","18:00:00",""
"2311335","18.343","0.004","7.9591","0.0016","19.68","0.004","90","","114.65","0.03","90","","2611.3","1.1","200","","200","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4-Amino-5-fluoro-1,2-dihydropyrimidin-2-one‒1,3,5-triazine-2,4,6-triamine (4/1)","","- C19 H22 F4 N18 O4 -","- C19 H22 F4 N18 O4 -","- C76 H88 F16 N72 O16 -","4","0.5","HG5470","Mohana, Marimuthu; Muthiah, Packianathan Thomas; Sanjeewa, Liurukara D.; McMillen, Colin D.","Hydrogen-bonding patterns in 5-fluoro-cytosine-melamine co-crystal (4/1).","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 4","552","555","10.1107/S205698901600476X","","","0.71073","MoKα","","0.0478","0.0449","","","0.1176","0.1227","","","","","","1.065","","","","has coordinates","245803","2020-10-21","18:00:00",""
"2311336","5.8403","0.0005","16.3195","0.0013","17.3615","0.0014","90","","90","","90","","1654.7","0.2","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1-{4-Hydroxy-3-[(pyrrolidin-1-yl)methyl]phenyl}-3-phenylprop-2-en-1-one","","- C20 H21 N O2 -","- C20 H21 N O2 -","- C80 H84 N4 O8 -","4","1","HB7576","Aydın, Abdullah; Akkurt, Mehmet; Gul, Halise Inci; Yerdelen, Kadir Ozden; Celik, Raziye Catak","Crystal structure of 1-{4-hy-droxy-3-[(pyrrolidin-1-yl)meth-yl]phen-yl}-3-phenyl-prop-2-en-1-one.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 5","696","698","10.1107/S2056989016006009","","","0.71073","MoKα","","0.0491","0.0426","","","0.1122","0.1175","","","","","","1.034","","","","has coordinates","245804","2020-10-21","18:00:00",""
"2311337","4.0548","0.0009","4.0548","0.0009","13.37","0.003","90","","90","","90","","219.82","0.08","300","2","300","2","","","","","","","","6","P 4/n m m :2","-P 4a 2a","129","","Lanthanum calcium bismuth oxide fluoride disulfide","","- Bi0.857 Ca0.143 F0.143 La O0.857 S2 -","- Bi0.857 Ca0.143 F0.143 La O0.857 S2 -","- Bi1.714 Ca0.286 F0.286 La2 O1.714 S4 -","2","0.125","","Huang, Rongtie; Zhang, Hui; Wang, Dong; Cai, Chuanbing; Huang, Fuqiang","Crystal structure and magnetic properties of LaCa0.143 (4)O0.857 (4)F0.143 (4)Bi0.857 (4)S2.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 6","845","848","10.1107/S2056989016008082","","","0.71073","MoKα","","0.02","0.0197","","","0.0489","0.0524","","","","","","1.305","","","","has coordinates","245805","2020-10-21","18:00:00",""
"2311338","14.0915","0.0011","15.8984","0.0012","11.2964","0.0007","90","","95.421","0.002","90","","2519.4","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","[(1<i>R</i>,2<i>S</i>,3<i>R</i>,4<i>S</i>,6<i>S</i>)-2,6-Bis(furan-2-yl)-4-hydroxy-4-(thiophen-2-yl)cyclohexane-1,3-diyl]bis(thiophen-2-ylmethanone)","","- C28 H22 O5 S3 -","- C28 H22 O5 S3 -","- C112 H88 O20 S12 -","4","1","SJ5500","Çelik, Ísmail; Ersanlı, Cem Cüneyt; Akkurt, Mehmet; Gezegen, Hayrettin; Köseoğlu, Rahmi","Crystal structure of racemic [(1R,2S,3R,4S,6S)-2,6-bis-(furan-2-yl)-4-hy-droxy-4-(thio-phen-2-yl)cyclo-hexane-1,3-di-yl]bis-(thio-phen-2-yl-methanone).","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 7","976","979","10.1107/S2056989016009452","","","0.71073","MoKα","","0.1142","0.066","","","0.1746","0.204","","","","","","1.037","","","","has coordinates,has disorder","245806","2020-10-21","18:00:00",""
"2311339","9.1877","0.0004","13.6779","0.0005","20.3185","0.0008","104.027","0.003","97.256","0.003","109.576","0.003","2273.13","0.17","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","Tetrakis(isonicotinamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)‒isonicotinamide‒ethanol (1/2/1)","","- C40 H42 Co N14 O7 S2 -","- C40 H42 Co N14 O7 S2 -","- C80 H84 Co2 N28 O14 S4 -","2","1","WM5305","Neumann, Tristan; Jess, Inke; Näther, Christian","Crystal structure of tetra-kis-(isonicotinamide-κN)bis-(thio-cyanato-κN)cobalt(II)-isonicotinamide-ethanol (1/2/1).","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 8","1077","1080","10.1107/S2056989016010951","","","0.71073","MoKα","","0.0701","0.0541","","","0.1346","0.142","","","","","","1.098","","","","has coordinates,has disorder","245807","2020-10-21","18:00:00",""
"2311340","9.4578","0.0002","19.291","0.0006","22.2114","0.0005","90","","90","","90","","4052.48","0.18","153","2","153","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Bis(η^5^-cyclopentadienyl)(3-cyclopropyl-<i>N</i>,<i>N</i>'-diisopropylpropynamidinato-κ^2^<i>N</i>,<i>N</i>')ytterbium(III)","","- C22 H29 N2 Yb -","- C22 H29 N2 Yb -","- C176 H232 N16 Yb8 -","8","1","ZL2671","Wang, Sida; Sroor, Farid M.; Liebing, Phil; Lorenz, Volker; Hilfert, Liane; Edelmann, Frank T.","Crystal structures of two ytterbium(III) complexes comprising alkynylamidinate ligands.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 9","1229","1233","10.1107/S2056989016012135","","","0.71073","MoKα","","0.0291","0.0184","","","0.0379","0.0399","","","","","","0.976","","","","has coordinates","245808","2020-10-21","18:00:00",""
"2311341","20.3469","0.0003","20.3469","0.0003","50.3074","0.0011","90","","90","","120","","18036.8","0.5","153","2","153","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","Tris(3-phenyl-<i>N</i>,<i>N</i>'-dicyclohexylpropynamidinato-κ^2^<i>N</i>,<i>N</i>')ytterbium(III)","","- C63 H81 N6 Yb -","- C63 H81 N6 Yb -","- C756 H972 N72 Yb12 -","12","0.333333","","Wang, Sida; Sroor, Farid M.; Liebing, Phil; Lorenz, Volker; Hilfert, Liane; Edelmann, Frank T.","Crystal structures of two ytterbium(III) complexes comprising alkynylamidinate ligands.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 9","1229","1233","10.1107/S2056989016012135","","","0.71073","MoKα","","0.0404","0.0289","","","0.0663","0.0712","","","","","","1.067","","","","has coordinates,has disorder","245808","2020-10-21","18:00:00",""
"2311342","10.11944","0.00009","8.25445","0.00008","33.8907","0.0003","90","","97.8676","0.0004","90","","2804.26","0.04","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,3-Bis(3-<i>tert</i>-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate","","- C28 H44 N2 O4 -","- C28 H44 N2 O4 -","- C112 H176 N8 O16 -","4","1","SJ5503","Rivera, Augusto; Miranda-Carvajal, Ingrid; Ríos-Motta, Jaime; Bolte, Michael","Crystal structure of 1,3-bis-(3-<i>tert</i>-butyl-2-hy-droxy-5-methyl-benz-yl)-1,3-diazinan-5-ol monohydrate.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 9","1353","1355","10.1107/S2056989016013645","","","1.54187","CuKα","","0.0838","0.0786","","","0.2015","0.2066","","","","","","1.07","","","","has coordinates,has disorder","245809","2020-10-21","18:00:00",""
"2311343","8.8587","0.0005","22.1427","0.0008","7.1657","0.0002","90","","108.497","0.003","90","","1332.98","0.1","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","3-(2-Hydroxyethyl)-2-methylsulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate","","- C10 H14 Cl N3 O4 S -","- C10 H14 Cl N3 O4 S -","- C40 H56 Cl4 N12 O16 S4 -","4","1","","Abou, Akoun; Coulibali, Siomenan; Kakou-Yao, Rita; Zoueu, T Jérémie; Tenon, A. Jules","Crystal structure of 3-(2-hy-droxy-eth-yl)-2-methyl-sulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 9","1356","1359","10.1107/S2056989016013657","","","0.71073","MoKα","","0.0545","0.0374","","","0.0972","0.1099","","","","","","1.057","","","","has coordinates","245810","2020-10-21","18:00:00",""
"2311344","7.1114","0.0004","16.3899","0.0012","32.812","0.002","90","","90","","90","","3824.4","0.4","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","3,4a,7,7,10a-Pentamethyl-3-vinyldodecahydro-1<i>H</i>-benzo[<i>f</i>]chromen-9-ol","","- C20 H34 O2 -","- C20 H34 O2 -","- C160 H272 O16 -","8","2","BG2593","Çelik, Ísmail; Ersanlı, Cem Cüneyt; Köseoğlu, Rahmi; Akşit, Hüseyin; Erenler, Ramazan; Demirtaş, Ibrahim; Akkurt, Mehmet","Crystal structure of 3,4a,7,7,10a-penta-methyl-3-vinyl-dodeca-hydro-1<i>H</i>-benzo[<i>f</i>]chromen-9-ol isolated from <i>Sideritis perfoliata</i>.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 10","1380","1382","10.1107/S2056989016013864","","","0.71073","MoKα","","0.134","0.0603","","","0.1089","0.1296","","","","","","1.021","","","","has coordinates","245811","2020-10-21","18:00:00",""
"2311345","11.9028","0.0005","32.2189","0.0014","35.5223","0.0015","90","","90","","90","","13622.6","1","100","2","100","2","","","","","","","","4","C c c a :2","-C 2a 2ac","68","","1-Phenylimido-1-{6-[1-(phenylimino)ethyl]pyridin-2-yl}ethan-1-yl-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')iron(II)","","- C42 H38 Fe N6 -","- C42 H38 Fe N6 -","- C672 H608 Fe16 N96 -","16","1","WM5324","Lau, Ka-Cheong; Filatov, Alexander S.; Jordan, Richard F.","Crystal structure of 1-phenyl-imido-1-{6-[1-(phenyl-imino)-eth-yl]pyridin-2-yl}ethan-1-yl-κ<sup>3</sup><i>N</i>,<i>N</i>',<i>N</i>'')iron(II).","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 11","1595","1598","10.1107/S2056989016015528","","","0.71073","MoKα","","0.0667","0.0534","","","0.1218","0.1278","","","","","","1.193","","","","has coordinates","245812","2020-10-21","18:00:00",""
"2311346","11.0235","0.0004","20.5399","0.0009","12.9222","0.0005","90","","93.25","0.003","90","","2921.2","0.2","110","","110","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(Nitrato-κ<i>O</i>)bis(1,10'-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) nitrate gallic acid monosolvate monohydrate","","- C31 H24 Cu N6 O12 -","- C31 H24 Cu N6 O12 -","- C124 H96 Cu4 N24 O48 -","4","1","WM5328","Shen, Fwu Ming; Lush, Shie Fu","Crystal structure of (nitrato-κ<i>O</i>)bis-(1,10'-phenanthroline-κ<sup>2</sup><i>N</i>,<i>N</i>')copper(II) nitrate gallic acid monosolvate monohydrate.","Acta crystallographica. Section E, Crystallographic communications","2016","72","Pt 11","1577","1580","10.1107/S2056989016016066","","","0.71073","MoKα","","0.0633","0.0507","","","0.1282","0.1366","","","","","","1.101","","","","has coordinates","245813","2020-10-21","18:00:00",""