# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-05-05T08:43:10+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 'Polyhedron') AND volume = 24 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
"1512902","22.96","0.008","15.372","0.005","27.916","0.01","90","","100.058","0.006","90","","9701","6","203","2","203","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(3) Hf4(O)(cat)6(cat-H)2(py)4","","","- C68 H52 Hf4 N4 O17 -","- C68 H52 Hf4 N4 O17 -","- C272 H208 Hf16 N16 O68 -","4","1","","Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland","Catechol derivatives of Group 4 and 5 compounds","Polyhedron","2005","24","10","1143","1152","10.1016/j.poly.2005.03.055","","","0.71073","MoKα","","0.1458","0.112","","","0.2854","0.3038","","","","","","1.034","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512903","9.9941","0.0012","10.3747","0.0012","31.784","0.004","90","","97.73","0.002","90","","3265.6","0.7","168","2","168","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(4) Nb(cat)2(cat-H)(py)","","","- C38 H32 N4 Nb O6 -","- C38 H32 N4 Nb O6 -","- C152 H128 N16 Nb4 O24 -","4","1","","Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland","Catechol derivatives of Group 4 and 5 compounds","Polyhedron","2005","24","10","1143","1152","10.1016/j.poly.2005.03.055","","","0.71073","MoKα","","0.0724","0.0449","","","0.1032","0.1196","","","","","","1.022","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512904","10.5834","0.0015","11.7465","0.0016","20.504","0.003","105.338","0.002","92.582","0.002","95.276","0.002","2441.4","0.6","273","2","273","2","","","","","","","","5","P -1","-P 1","2","(5) [Ta(cat)3(py)]","","","- C28 H22 N2 O6 Ta -","- C28 H22 N2 O6 Ta -","- C112 H88 N8 O24 Ta4 -","4","2","","Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland","Catechol derivatives of Group 4 and 5 compounds","Polyhedron","2005","24","10","1143","1152","10.1016/j.poly.2005.03.055","","","0.71073","MoKα","","0.0527","0.0396","","","0.0802","0.0863","","","","","","1.073","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512905","13.44","0.002","13.442","0.002","14.26","0.002","107.272","0.002","97.817","0.002","96.66","0.002","2403.7","0.6","168","2","168","2","","","","","","","","4","P -1","-P 1","2","(2) Zr4(O)2(OFc)2(OPri)10","","","- C32 H72 O16 Zr4 -","- C32 H72 O16 Zr4 -","- C64 H144 O32 Zr8 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Polyhedron","2005","24","13","1727","1738","10.1016/j.poly.2005.05.005","","","0.71073","MoKα","","0.0777","0.051","","","0.1234","0.1422","","","","","","1.038","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512906","9.8983","0.0018","10.6175","0.0019","18.776","0.003","80.995","0.003","75.404","0.003","84.231","0.003","1882.2","0.6","168","2","168","2","","","","","","","","4","P -1","-P 1","2","(3) Zr3(O)(OAc)5(OPri)5","","","- C25 H50 O16 Zr3 -","- C25 H50 O16 Zr3 -","- C50 H100 O32 Zr6 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Polyhedron","2005","24","13","1727","1738","10.1016/j.poly.2005.05.005","","","0.71073","MoKα","","0.0645","0.0398","","","0.0877","0.105","","","","","","1.034","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512907","11.208","0.002","12.049","0.002","14.234","0.003","85.227","0.003","81.458","0.003","67.976","0.003","1761.4","0.6","168","2","168","2","","","","","","","","4","P -1","-P 1","2","(4) [Zr2(m-OPc)2(m-OPri)2(OPri)4]2","","","- C52 H112 O20 Zr4 -","- C52 H112 O20 Zr4 -","- C52 H112 O20 Zr4 -","1","0.5","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Polyhedron","2005","24","13","1727","1738","10.1016/j.poly.2005.05.005","","","0.71073","MoKα","","0.1693","0.0868","","","0.1136","0.1342","","","","","","1.025","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512908","12.737","0.003","12.943","0.003","15.756","0.004","76.786","0.004","86.427","0.004","61.086","0.003","2209.9","0.9","168","2","168","2","","","","","","","","4","P -1","-P 1","2","(5) Zr2(OBc)(OPri)7(HOPri)*(HOPri)","","","- C32 H74 O11 Zr2 -","- C32 H74 O11 Zr2 -","- C64 H148 O22 Zr4 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Polyhedron","2005","24","13","1727","1738","10.1016/j.poly.2005.05.005","","","0.71073","MoKα","","0.0716","0.0635","","","0.1686","0.1774","","","","","","1.034","","","","has coordinates,has disorder","301776","2025-08-18","14:47:42",""
"1512909","9.644","0.005","13.548","0.007","18.337","0.009","82.959","0.007","77.981","0.008","71.51","0.007","2218","2","168","2","168","2","","","","","","","","4","P -1","-P 1","2","(6) Zr2(ONc)(HONc)(OPRi)7","","","- C33 H71 O11 Zr2 -","- C33 H71 O11 Zr2 -","- C66 H142 O22 Zr4 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Polyhedron","2005","24","13","1727","1738","10.1016/j.poly.2005.05.005","","","0.71073","MoKα","","0.2225","0.1179","","","0.2126","0.2566","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512910","23.789","0.004","9.2954","0.0016","27.339","0.005","90","","115.287","0.003","90","","5466.2","1.7","168","2","168","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","(8) Zr3(m-O)(OAc)3(ONep)7","","","- C41 H86 O14 Zr3 -","- C41 H86 O14 Zr3 -","- C164 H344 O56 Zr12 -","4","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Polyhedron","2005","24","13","1727","1738","10.1016/j.poly.2005.05.005","","","0.71073","MoKα","","0.1251","0.0588","","","0.1299","0.1677","","","","","","0.978","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512911","10.158","0.012","10.195","0.012","11.147","0.013","86.68","0.03","88.4","0.02","84.5","0.03","1147","2","168","2","168","2","","","","","","","","4","P -1","-P 1","2","(9)Zr2OPc2ONEP6","","","- C38 H82 O10 Zr2 -","- C38 H82 O10 Zr2 -","- C38 H82 O10 Zr2 -","1","0.5","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Polyhedron","2005","24","13","1727","1738","10.1016/j.poly.2005.05.005","","","0.71073","MoKα","","0.1715","0.0758","","","0.1653","0.214","","","","","","0.961","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512914","15.051","0.008","15.642","0.009","25.761","0.015","95.09","0.011","93.18","0.011","117.329","0.01","5335","5","168","2","168","2","","","","","","","","4","P -1","-P 1","2","(11) Zr5(O)3(ONc)6(ONep)8*(HONep)+0.5(Tol)","","","- C84.5 H170 O24 Zr5 -","- C81 H165 O24 Zr5 -","- C162 H330 O48 Zr10 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Polyhedron","2005","24","13","1727","1738","10.1016/j.poly.2005.05.005","","","0.71073","MoKα","","0.1238","0.0658","","","0.1491","0.1704","","","","","","0.986","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1528945","18.6838","","18.6838","","13.3829","","90","","90","","90","","4671.76","","","","","","","","","","","","","6","I -4","I -4","82","","(Mn12 O12 ((C F2 Cl) C O O)16 (H2 O)4) (H2 O)4","","- C32 H16 Cl16 F32 Mn12 O52 -","- C32 H16 Cl16 F32 Mn12 O52 -","- C64 H32 Cl32 F64 Mn24 O104 -","2","0.25","","Tsai Huilieu; Shiao Hongann; Lee Genehsiang; Wur Chingshuei; Jwo Tunyih; Yang Cheni","Single-molecule magnets: [Mn12 O12 (O2 C C F2 Cl)16 (H2 O)4](0/-)","Polyhedron","2005","24","","2205","2214","","","","","","","","","","","","","","","","","","","","","","has coordinates","151797","2020-10-21","18:00:00",""
"1529001","28.666","","7.225","","7.776","","90","","105.41","","90","","1552.6","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(N H4)2 Mn3 (H2 O)4 (Mo (C N)7)2 (H2 O)5","","- C8 Mn3 Mo2 N10 O9 -","- C8 Mn3 Mo2 N10 O9 -","- C32 Mn12 Mo8 N40 O36 -","4","0.5","","Willemin, S.; Le Goff, X.F.; Larionova, J.; Bolvin, H.; Donnadieu, B.; Ruiz, E.; Guerin, C.; Henner, B.","Cation templation of Mn(2+)/[Mo (C N)7](4-) system: formation of pseudo-dimorphs (N H4)2 Mn3 (H2 O)4 [Mo (C N)7]2 . nH2 O (n = 4,5)","Polyhedron","2005","24","","1033","1046","","","","","","","","","","","","","","","","","","","","","","has coordinates","151896","2020-10-21","18:00:00",""
"1535699","13.1402","","19.0642","","17.5666","","90","","90.274","","90","","4400.51","","","","","","","","","","","","","9","P 1 21/n 1","-P 2yn","14","","Cs4 K3 Na3 (Cd4 Cl2 (As W9 O34)2) (H2 O)20","","- As2 Cd4 Cl2 Cs4 H40 K3 Na3 O88 W18 -","- As2 Cd4 Cl2 Cs4 K3 Na3 O88 W18 -","- As4 Cd8 Cl4 Cs8 K6 Na6 O176 W36 -","2","0.5","","Hussain, F.; Bi, L.H.; Rauwald, U.; Reicke, M.; Kortz, U.","Structure and Solution Properties of the Cadmium(II)-Substituted Tungstoarsenate [Cd4 Cl2 (B-alpha-As W9 O34)2](12-)","Polyhedron","2005","24","","847","852","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""