# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-29T23:37:09+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 'Polyhedron') AND volume = 27 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
"1500013","9.5677","0.0005","12.4114","0.0006","13.3517","0.0006","75.465","0.001","71.674","0.001","78.059","0.001","1442.71","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C22 H20 Cl2 Cu N10 O10 -","- C22 H20 Cl2 Cu N10 O10 -","- C44 H40 Cl4 Cu2 N20 O20 -","2","1","","Carmen R. Maldonado; Miguel Quirós; Juan M. Salas","Copper(II) complexes with 1,2,4-triazolo[1,5-a]pyrimidine and its 5,7-dimethyl derivative","Polyhedron","2008","27","","2779","2784","10.1016/j.poly.2008.06.001","","","0.71073","MoKα","","0.0321","0.0306","","","0.0817","0.0826","","","","","","1.051","","","","has coordinates","301775","2025-08-18","14:01:15",""
"1500014","12.1033","0.0005","18.1364","0.0007","14.2061","0.0005","90","","102.712","0.001","90","","3041.9","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C26 H26 Cl2 Cu N10 O9 -","- C26 H26 Cl2 Cu N10 O9 -","- C104 H104 Cl8 Cu4 N40 O36 -","4","1","","Carmen R. Maldonado; Miguel Quirós; Juan M. Salas","Copper(II) complexes with 1,2,4-triazolo[1,5-a]pyrimidine and its 5,7-dimethyl derivative","Polyhedron","2008","27","","2779","2784","10.1016/j.poly.2008.06.001","","","0.71073","MoKα","","0.0306","0.0284","","","0.0767","0.0781","","","","","","1.012","","","","has coordinates","301775","2025-08-18","14:01:15",""
"1500015","14.8687","0.0009","7.347","0.0005","18.2668","0.0011","90","","95.563","0.001","90","","1986.1","0.2","298","2","298","2","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","","","- C17 H14 Cu N8 O7 -","- C17 H14 Cu N8 O7 -","- C68 H56 Cu4 N32 O28 -","4","1","","Carmen R. Maldonado; Miguel Quirós; Juan M. Salas","Copper(II) complexes with 1,2,4-triazolo[1,5-a]pyrimidine and its 5,7-dimethyl derivative","Polyhedron","2008","27","","2779","2784","10.1016/j.poly.2008.06.001","","","0.71073","MoKα","","0.0507","0.0451","","","0.1332","0.1388","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1500016","13.3507","0.0008","14.2757","0.0009","13.053","0.0008","90","","114.735","0.001","90","","2259.5","0.2","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H20 Cl2 Cu N10 O10 -","- C12 H20 Cl2 Cu N10 O10 -","- C48 H80 Cl8 Cu4 N40 O40 -","4","1","","Carmen R. Maldonado; Miguel Quirós; Juan M. Salas","Copper(II) complexes with 1,2,4-triazolo[1,5-a]pyrimidine and its 5,7-dimethyl derivative","Polyhedron","2008","27","","2779","2784","10.1016/j.poly.2008.06.001","","","0.71073","MoKα","","0.0619","0.0526","","","0.1446","0.1518","","","","","","1.08","","","","has coordinates","301775","2025-08-18","14:01:15",""
"1500017","14.2694","0.0006","8.768","0.0004","23.9159","0.001","90","","117.222","0.001","90","","2660.8","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C16 H28 Cl2 Cu N10 O10 -","- C16 H28 Cl2 Cu N10 O10 -","- C64 H112 Cl8 Cu4 N40 O40 -","4","1","","Carmen R. Maldonado; Miguel Quirós; Juan M. Salas","Copper(II) complexes with 1,2,4-triazolo[1,5-a]pyrimidine and its 5,7-dimethyl derivative","Polyhedron","2008","27","","2779","2784","10.1016/j.poly.2008.06.001","","","0.71073","MoKα","","0.0511","0.0484","","","0.138","0.1403","","","","","","1.085","","","","has coordinates","301775","2025-08-18","14:01:15",""
"1500018","13.2076","0.0007","22.2625","0.001","14.1257","0.0007","90","","102.797","0.001","90","","4050.3","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C25 H29 Cl3 Cu2 N20 O17 -","- C25 H29 Cl3 Cu2 N20 O17 -","- C100 H116 Cl12 Cu8 N80 O68 -","4","1","","Carmen R. Maldonado; Miguel Quirós; Juan M. Salas","Copper(II) complexes with 1,2,4-triazolo[1,5-a]pyrimidine and its 5,7-dimethyl derivative","Polyhedron","2008","27","","2779","2784","10.1016/j.poly.2008.06.001","","","0.71073","MoKα","","0.0693","0.0604","","","0.1558","0.1626","","","","","","1.055","","","","has coordinates","301775","2025-08-18","14:01:15",""
"1512919","11.07","0.007","15.828","0.01","10.706","0.007","90","","95.333","0.01","90","","1868","2","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C16 H22 N2 O4 S2 Ti -","- C16 H22 N2 O4 S2 Ti -","- C64 H88 N8 O16 S8 Ti4 -","4","0.5","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine","Polyhedron","2008","27","14","3079","3084","10.1016/j.poly.2008.06.037","","","0.71073","MoKα","","0.0366","0.0325","","","0.08","0.0824","","","","","","1.077","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512920","9.8761","0.0014","10.5179","0.0015","12.7351","0.0018","95.878","0.003","104.109","0.002","105.309","0.002","1217.6","0.3","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H30 N2 O4 S2 Ti -","- C20 H30 N2 O4 S2 Ti -","- C40 H60 N4 O8 S4 Ti2 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine","Polyhedron","2008","27","14","3079","3084","10.1016/j.poly.2008.06.037","","","0.71073","MoKα","","0.0733","0.0578","","","0.1568","0.1703","","","","","","1.04","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512921","13.319","0.003","14.978","0.003","10.685","0.002","90","","95.781","0.003","90","","2120.7","0.8","173","2","173","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Ti(2MPO)2(OBut)2","","","- C18 H26 N2 O4 S2 Ti -","- C18 H26 N2 O4 S2 Ti -","- C72 H104 N8 O16 S8 Ti4 -","4","0.5","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine","Polyhedron","2008","27","14","3079","3084","10.1016/j.poly.2008.06.037","","","0.71073","MoKα","","0.0565","0.0516","","","0.1557","0.1611","","","","","","1.086","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1512922","11.241","0.003","18.098","0.005","21.567","0.006","86.3","0.004","89.248","0.004","75.033","0.004","4230","2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C60 H84 N6 O12 Ti3 -","- C60 H84 N6 O12 Ti3 -","- C120 H168 N12 O24 Ti6 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine","Polyhedron","2008","27","14","3079","3084","10.1016/j.poly.2008.06.037","","","0.71073","MoKα","","0.0918","0.0748","","","0.2156","0.2286","","","","","","1.07","","","","has coordinates,has disorder","301776","2025-08-18","14:47:42",""
"1512923","15.8","0.002","16.544","0.002","27.596","0.004","90","","90","","90","","7213.5","1.6","273","2","273","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C54 H72 N6 O12 Zr3 -","- C54 H72 N6 O12 Zr3 -","- C216 H288 N24 O48 Zr12 -","4","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine","Polyhedron","2008","27","14","3079","3084","10.1016/j.poly.2008.06.037","","","0.71073","MoKα","","0.0354","0.0324","","","0.0799","0.0816","","","","","","1.007","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1536574","20.7572","","20.7572","","20.7572","","90","","90","","90","","8943.47","","","","","","","","","","","","","8","P 21 3","P 2ac 2ab 3","198","","K10 Na ((As W9 O34)2 (Y (H2 O))3 (C O3)) (H2 O)19","","- C H44 As2 K10 Na O93 W18 Y3 -","- C As2 K10 Na O93 W18 Y3 -","- C4 As8 K40 Na4 O372 W72 Y12 -","4","0.333333","","Khoshnavazi, R.; Moaser, A.G.; Salimi, A.","Complexes with carbonate as a tridentate ligand: synthesis and characterization of sandwich-type polyoxometallates [(A-alfa-As W9 O34)2 (M O H2)3 (C O3)](11-) (M = Y(III), Yb(III) and Sm(III))","Polyhedron","2008","27","","1303","1309","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536576","20.8529","","20.8529","","20.8529","","90","","90","","90","","9067.75","","","","","","","","","","","","","8","P 21 3","P 2ac 2ab 3","198","","K10 Na ((As W9 O34)2 (Sm (H2 O))3 (C O3)) (H2 O)22","","- C H50 As2 K10 Na O96 Sm3 W18 -","- C As2 K10.01 Na O95.99 Sm3 W18 -","- C4 As8 K40.04 Na4 O383.96 Sm12 W72 -","4","0.333333","","Khoshnavazi, R.; Salimi, A.; Moaser, A.G.","Complexes with carbonate as a tridentate ligand: synthesis and characterization of sandwich-type polyoxometallates [(A-alfa-As W9 O34)2 (M O H2)3 (C O3)](11-) (M = Y(III), Yb(III) and Sm(III))","Polyhedron","2008","27","","1303","1309","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""