# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-01T04:45:07+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 'Chemistry') AND volume = 2 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
"1557221","32.77108","0.00017","30.00687","0.00016","40.3365","0.0002","90","","96.1279","0.0005","90","","39438.6","0.4","100","1","100","1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C398.15 H435.65 B16 Co8 F64 N74.85 O39.35 -","- C361.56 H279.04 B9 Co8 F33 N72 O5.68 -","- C1446.24 H1116.16 B36 Co32 F132 N288 O22.72 -","4","0.5","","Mozaceanu,; Taylor,; Piper,; Argent,; Ward,","Catalysis of an Aldol Condensation Using a Coordination Cage","Chemistry","2020","2","1","22","32","10.3390/chemistry2010004","","","0.6889","Synchrotron","","0.1117","0.0651","","","0.2094","0.2292","","","","","","0.957","","","","has coordinates,has disorder","258178","2020-10-21","18:00:00",""
"1557471","6.6586","0.0007","12.8635","0.0014","17.4187","0.0019","90","","99.657","0.003","90","","1470.8","0.3","100","","100","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C10 H20 Cl6 Cu3 N16 O2 S4 -","- C10 H20 Cl6 Cu3 N16 O2 S4 -","- C20 H40 Cl12 Cu6 N32 O4 S8 -","2","0.5","","Gómez-Paz,; Carballo,; Lago,; Vázquez-López,","Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands","Chemistry","2020","2","1","33","49","10.3390/chemistry2010005","","","0.71073","MoKα","","0.0677","0.0494","","","0.1078","0.113","","","","","","1.143","","","","has coordinates","258180","2020-10-21","18:00:00",""
"1557472","6.7181","0.0005","12.9961","0.0009","12.9971","0.0009","64.067","0.002","79.492","0.002","82.134","0.002","1001.29","0.12","100","","100","","","","","","","","","7","P -1","-P 1","2","","","","- C18 H32 Cl6 Cu3 N20 O2 S4 -","- C18 H32 Cl6 Cu3 N20 O2 S4 -","- C18 H32 Cl6 Cu3 N20 O2 S4 -","1","0.5","","Gómez-Paz,; Carballo,; Lago,; Vázquez-López,","Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands","Chemistry","2020","2","1","33","49","10.3390/chemistry2010005","","","0.71073","MoKα","","0.0247","0.0209","","","0.0502","0.0514","","","","","","1.08","","","","has coordinates","258180","2020-10-21","18:00:00",""
"1557473","10.1237","0.0005","9.5414","0.0005","14.4784","0.0008","90","","93.65","0.002","90","","1395.69","0.13","100.01","","100.01","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H20 Cl4 Cu4 N16 S4 -","- C12 H20 Cl4 Cu4 N16 S4 -","- C24 H40 Cl8 Cu8 N32 S8 -","2","0.5","","Gómez-Paz,; Carballo,; Lago,; Vázquez-López,","Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands","Chemistry","2020","2","1","33","49","10.3390/chemistry2010005","","","0.71073","MoKα","","0.0253","0.0212","","","0.0467","0.048","","","","","","1.081","","","","has coordinates","258180","2020-10-21","18:00:00",""
"1557474","20.3164","0.0018","6.5444","0.0006","12.8543","0.0011","90","","109.493","0.003","90","","1611.1","0.2","100.03","","100.03","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C3 H5 Cl2 Cu N4 S -","- C3 H5 Cl2 Cu N4 S -","- C24 H40 Cl16 Cu8 N32 S8 -","8","1","","Gómez-Paz,; Carballo,; Lago,; Vázquez-López,","Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands","Chemistry","2020","2","1","33","49","10.3390/chemistry2010005","","","0.71073","MoKα","","0.0222","0.0196","","","0.0453","0.0461","","","","","","1.166","","","","has coordinates","258180","2020-10-21","18:00:00",""
"1558001","16.144","0.016","19.437","0.019","22.33","0.02","110.119","0.015","104.06","0.02","90.752","0.015","6346","11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C204 H288 Cl2 Mn12 N10 O40 -","- C204 H270 Cl2 Mn12 N10 O40 -","- C204 H270 Cl2 Mn12 N10 O40 -","1","0.5","","Coletta, Marco; Palacios, Maria A.; Brechin, Euan K.; Dalgarno, Scott J.","A Brucite-Like Mixed-Valent Cluster Capped by [MnIIIp-tBu-calix[4]arene]− Moieties","Chemistry","2020","2","2","253","261","10.3390/chemistry2020016","","","0.71073","MoKα","","0.0719","0.0564","","","0.1696","0.181","","","","","","1.092","","","","has coordinates,has disorder","258181","2020-10-21","18:00:00",""
"1558494","33.04569","0.00013","30.13654","0.00016","39.97965","0.00019","90","","96.4337","0.0004","90","","39564.3","0.3","100","1","100","1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C376 H392 B16 Co8 F64 N72 O33 -","- C351 H287 B14.5 Co8 F58 N72 O8 -","- C1404 H1148 B58 Co32 F232 N288 O32 -","4","0.5","","Taylor, Christopher G. P.; Train, Jennifer S.; Ward, Michael D.","Interactions of Small-Molecule Guests with Interior and Exterior Surfaces of a Coordination Cage Host","Chemistry","2020","2","2","510","524","10.3390/chemistry2020031","","","0.6889","Synchrotron","","0.0971","0.0719","","","0.2392","0.2596","","","","","","1.079","","","","has coordinates,has disorder","258182","2020-10-21","18:00:00",""
"1558495","32.8649","0.0002","29.89225","0.00018","40.5389","0.0004","90","","95.9164","0.0007","90","","39613.5","0.5","100","1","100","1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C395.5 H411 B16 Co8 F64 N72 O35 -","- C367.428 H298.92 B14.338 Co8 F54.352 N72 O6.984 -","- C1469.71 H1195.68 B57.352 Co32 F217.408 N288 O27.936 -","4","0.5","","Taylor, Christopher G. P.; Train, Jennifer S.; Ward, Michael D.","Interactions of Small-Molecule Guests with Interior and Exterior Surfaces of a Coordination Cage Host","Chemistry","2020","2","2","510","524","10.3390/chemistry2020031","","","0.6889","Synchrotron","","0.1351","0.0853","","","0.2817","0.3169","","","","","","1.065","","","","has coordinates","258182","2020-10-21","18:00:00",""
"1558496","32.81236","0.00007","30.21497","0.00006","40.09564","0.00008","90","","96.3312","0.00019","90","","39509.4","0.14","100","1","100","1","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C380.04 H422.24 B16 Co8 F64 N73.12 O38.44 S1.12 -","- C343.984 H278.215 B16 Co8 F61 N73.1076 O2.4462 S1.1076 -","- C1375.94 H1112.86 B64 Co32 F244 N292.43 O9.7848 S4.4304 -","4","0.5","","Taylor, Christopher G. P.; Train, Jennifer S.; Ward, Michael D.","Interactions of Small-Molecule Guests with Interior and Exterior Surfaces of a Coordination Cage Host","Chemistry","2020","2","2","510","524","10.3390/chemistry2020031","","","0.6889","Synchrotron","","0.0926","0.0672","","","0.2167","0.2358","","","","","","1.098","","","","has coordinates,has disorder","258182","2020-10-21","18:00:00",""
"1558497","32.8588","0.00017","30.06718","0.00013","40.1053","0.0002","90","","96.0585","0.0005","90","","39401.6","0.3","100","1","100","1","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C377 H416 B16 Cl2 Co8 F64 N72 O39 -","- C339 H262 B9.17 Cl2 Co8 F33.68 N72 O -","- C1356 H1048 B36.68 Cl8 Co32 F134.72 N288 O4 -","4","0.5","","Taylor, Christopher G. P.; Train, Jennifer S.; Ward, Michael D.","Interactions of Small-Molecule Guests with Interior and Exterior Surfaces of a Coordination Cage Host","Chemistry","2020","2","2","510","524","10.3390/chemistry2020031","","","0.6889","Synchrotron","","0.1176","0.0827","","","0.2785","0.3038","","","","","","1.091","","","","has coordinates,has disorder","258182","2020-10-21","18:00:00",""
"1558498","32.56923","0.0001","30.16165","0.0001","40.83634","0.00017","90","","95.9061","0.0003","90","","39902.3","0.2","100","1","100","1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C407.8 H417.66 B16 Co8 F64 N72 O31.03 -","- C376.05 H308.5 B14.4526 Co8 F54.8104 N72 O5.28 -","- C1504.2 H1234 B57.8104 Co32 F219.242 N288 O21.12 -","4","0.5","","Taylor, Christopher G. P.; Train, Jennifer S.; Ward, Michael D.","Interactions of Small-Molecule Guests with Interior and Exterior Surfaces of a Coordination Cage Host","Chemistry","2020","2","2","510","524","10.3390/chemistry2020031","","","0.6889","Synchrotron","","0.1201","0.0827","","","0.2704","0.2981","","","","","","1.083","","","","has coordinates,has disorder","258182","2020-10-21","18:00:00",""
"1559274","26.8903","0.0012","26.8903","0.0012","26.8903","0.0012","90","","90","","90","","19444.1","1.5","100","2","99.99","","","","","","","","","3","F m -3 m","-F 4 2 3","225","UiO-67-Me~2~","","","- C96 O40 Zr6 -","- C96 O40 Zr6 -","- C384 O160 Zr24 -","4","0.0208333","","Øien-Ødegaard, Sigurd; Lillerud, Karl","Twinning in Zr-Based Metal-Organic Framework Crystals","Chemistry","2020","2","3","777","786","10.3390/chemistry2030050","","x-ray","0.71073","MoKα","","0.0531","0.0479","","","0.1686","0.1743","","","","","","1.127","","","","has coordinates","258172","2020-10-21","18:00:00",""