# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-26T20:43:05+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P b 21 a' 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
"1000113","6.83","0.001","9.233","0.002","8.817","0.002","90","","90","","90","","556","","","","","","","","","","","","","5","P b 21 a","P -2a -2ab","29","","Ammonium dioxovanadium hydrogenphosphate - $-alpha","","- H5 N O6 P V -","- H9 N O6 P V -","- H36 N4 O24 P4 V4 -","4","1","","Amoros, P; Le Bail, A","Synthesis and crystal structure of $-alpha-NH~4~(VO~2~)(HPO~4~)","Journal of Solid State Chemistry","1992","97","","283","291","10.1016/0022-4596(92)90035-T","","","","","","0.037","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2002896","10.214","0.002","14.226","0.007","10.308","0.001","90","","90","","90","","1497.8","0.8","293","","293","","","","","","","","","4","P b 21 a","P -2a -2ab","29","","","","- Al1.15 Na1.15 O4 Si0.85 -","- Al0.066 Na0.154 O0.112 Si0.066 -","- Al1.056 Na2.464 O1.792 Si1.056 -","16","4","AB0390","Thompson, John G; Withers, Ray L.; Melnitchenko, Alexandra; Palethorpe, Stephen R.","Cristobalite-Related Phases in the NaAlO~2~‒NaAlSiO~4~ System. I. Two Tetragonal and Two Orthorhombic Structures","Acta Crystallographica Section B","1998","54","5","531","546","10.1107/S0108768197019927","","","1.5418","CuKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019454","8.8818","0.0001","21.0445","0.0004","9.0764","0.0001","90","","90","","90","","1696.5","0.04","173","2","173","2","","","","","","","","4","P b 21 a","P -2a -2ab","29","Cinnamic acid‒<i>N</i>'-(propan-2-ylidene)isonicotinohydrazide (1/1)","Cinnamic acid‒<i>N</i>'-(propan-2-ylidene)pyridine-4-carbohydrazide (1/1)","","- C18 H19 N3 O3 -","- C18 H19 N3 O3 -","- C72 H76 N12 O12 -","4","1","CU3047","Sarcevica, Inese; Orola, Liana; Veidis, Mikelis V.; Belyakov, Sergey","Cinnamic acid hydrogen bonds to isoniazid and <i>N</i>'-(propan-2-ylidene)isonicotinohydrazide, an <i>in situ</i> reaction product of isoniazid and acetone","Acta Crystallographica Section C","2014","70","4","392","395","10.1107/S2053229614003684","","","0.71073","MoKα","","0.0457","0.0368","","","0.0829","0.0877","","","","","","1.054","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2100988","10.261","","14.03","","5.1566","","90","","90","","90","","742.354","","","","","","","","","","","","","4","P b 21 a","P -2a -2ab","","","","","- Al Na O4 Si -","- Al2 Na2 O8 Si2 -","- Al8 Na8 O32 Si8 -","4","1","AL0548","Withers, R. L.; Thompson, J. G.","Modulation wave approach to the structural parameterization and Rietveld refinement of low carnegieite","Acta Crystallographica Section B","1993","49","4","614","626","10.1107/S010876819300134X","","neutron","2.5717","neutron","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2102639","11.279","0.002","20.634","0.004","19.542","0.004","90","","90","","90","","4548","1.5","10","2","10","2","","","","","","","","3","P b 21 a","P -2a -2ab","29","3,5-di-tert-butylpyrazole","","","- C11 H20 N2 -","- C11 H20 N2 -","- C176 H320 N32 -","16","4","TA5008","Sobolev, Alexandre N.; White, Allan H.","Temperature dependence of the crystal structure of 3,5-di-<i>tert</i>-butylpyrazole from 10K","Acta Crystallographica Section B","2004","60","5","621","625","10.1107/S0108768104017380","","","0.71073","MoKα","","0.0485","0.04","","","0.0956","0.1015","","","","","","1.068","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2102640","11.366","0.002","20.654","0.005","19.723","0.004","90","","90","","90","","4630","1.7","100","2","100","2","","","","","","","","3","P b 21 a","P -2a -2ab","29","3,5-di-tert-butylpyrazole","","","- C11 H20 N2 -","- C11 H20 N2 -","- C176 H320 N32 -","16","4","TA5008","Sobolev, Alexandre N.; White, Allan H.","Temperature dependence of the crystal structure of 3,5-di-<i>tert</i>-butylpyrazole from 10K","Acta Crystallographica Section B","2004","60","5","621","625","10.1107/S0108768104017380","","","0.71073","MoKα","","0.1001","0.0787","","","0.1994","0.2257","","","","","","1.155","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2106744","45.75","","22.87","","4.0023","","90","","90","","90","","4187.62","","","","","","","","","","","","","3","P b 21 a","P -2a -2ab","29","","(Mo0.93 Ta0.07)5 O14","","- Mo4.65 O14 Ta0.35 -","- Mo4.65 O14 Ta0.35 -","- Mo74.4 O224 Ta5.6 -","16","4","","Yamazoe, N.; Kihlborg, L.","Mo5 O14 - twinning and three-dimensional structure, determined from a partly tantalum-substituted crystal","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1666","1672","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2107323","12.555","","12.481","","7.536","","90","","90","","90","","1180.88","","","","","","","","","","","","","3","P b 21 a","P -2a -2ab","29","","","","- Cr Er2 S4 -","- Cr Er2 S4 -","- Cr8 Er16 S32 -","8","2","","Tomas, A.; Chevalier, R.; Laruelle, P.; Bachet, B.","Structure cristalline de Cr Er2 S4","Acta Crystallographica B (24,1968-38,1982)","1976","32","","3287","3289","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2108283","13.872","0.018","11.644","0.016","21.96","0.03","90","","90","","90","","3547","8","140","0.2","140","0.2","","","","","","","","5","P b 21 a","P -2a -2ab","29","","","","- C18 H24 Au Fe P -","- C18 H24 Au Fe P -","- C144 H192 Au8 Fe8 P8 -","8","2","","Makal, Anna","Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I)","Acta Crystallographica Section B","2018","74","5","","","10.1107/S2052520618010399","","x-ray","0.71073","MoKα","","0.0932","0.0863","","","0.2106","0.2137","","","","","","1.132","","","","has coordinates,has Fobs","210218","2020-10-21","18:00:00",""
"4020544","11.565","0.002","19.428","0.004","22.298","0.005","90","","90","","90","","5010.2","1.7","293","2","293","2","","","","","","","","5","P b 21 a","P -2a -2ab","29","","","","- C25 H32 O4 S Si -","- C25 H32 O4 S Si -","- C200 H256 O32 S8 Si8 -","8","2","","Philippe James; François-Xavier Felpin; Yannick Landais; Kurt Schenk","Free-Radical-5-exo-Trig Cyclization of Chiral 3-Silylhepta-1,6-dienes: Concise Approach to the A-B-C Ring Core of Hexacyclinic Acid","Journal of Organic Chemistry","2005","70","","7985","7995","10.1021/jo051062g","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"4037411","10.7644","0.0005","16.2126","0.0007","24.4126","0.0013","90","","90","","90","","4260.5","0.4","180","2","180","2","","","","","","","","5","P b 21 a","P -2a -2ab","29","","","","- C25 H19 N O2 S2 -","- C25 H19 N O2 S2 -","- C200 H152 N8 O16 S16 -","8","2","","Galangau, Olivier; Delbaere, Stéphanie; Ratel-Ramond, Nicolas; Rapenne, Gwénaël; Li, Ruiji; Calupitan, Jan Patrick Dela Cruz; Nakashima, Takuya; Kawai, Tsuyoshi","Dual Photochemical Bond Cleavage for a Diarylethene-Based Phototrigger Containing both Methanolic and Acetic Sources.","The Journal of organic chemistry","2016","81","22","11282","11290","10.1021/acs.joc.6b02256","","","0.71073","MoKα","","0.0501","0.0384","","","","0.1126","","","","","","1.061","","","","has coordinates","250444","2020-10-21","18:00:00",""
"4078435","17.161","0.005","18.165","0.005","30.518","0.005","90","","90","","90","","9513","4","150","2","150","2","","","","","","","","8","P b 21 a","P -2a -2ab","29","","","","- C52 H46 Ag B F4 N6 O4 Pt2 -","- C52 H46 Ag B F4 N6 O4 Pt2 -","- C416 H368 Ag8 B8 F32 N48 O32 Pt16 -","8","2","","Fuertes, Sara; Woodall, Christopher H.; Raithby, Paul R.; Sicilia, Violeta","Heteropolynuclear Pt(II)‒M(I) Clusters with a C∧N∧C Biscyclometalated Ligand","Organometallics","2012","31","11","4228","","10.1021/om300170j","","","0.71073","MoKα","","0.1256","0.0545","","","0.0931","0.114","","","","","","1.009","","","","has coordinates","178673","2020-10-21","18:00:00",""
"4111244","13.0931","0.0003","13.8192","0.0002","18.4276","0.0004","90","","90","","90","","3334.22","0.12","150","1","150","1","","","","","","","","6","P b 21 a","P -2a -2ab","29","","","","- C36 H38 Cl N5 Ni O6 -","- C36 H38 Cl N5 Ni O6 -","- C144 H152 Cl4 N20 Ni4 O24 -","4","1","","Katarzyna Rudzka; Atta M. Arif; Lisa M. Berreau","Glyoxalase I-type Hemithioacetal Isomerization Reactivity of a Mononuclear Ni(II) Deprotonated Amide Complex","Journal of the American Chemical Society","2006","128","","17018","17023","10.1021/ja0601336","","","0.71073","MoKα","","0.0649","0.0437","","","0.0926","0.1054","","","","","","1.102","","","","has coordinates,has disorder","178883","2020-10-21","18:00:00",""
"4126637","19.1923","0.0006","17.8181","0.0004","8.7142","0.0002","90","","90","","90","","2980","0.13","100","2","100","2","","","","","","","","5","P b 21 a","P -2a -2ab","29","","","","- C12 H16 Cl3 N O2 -","- C12 H16 Cl3 N O2 -","- C96 H128 Cl24 N8 O16 -","8","2","","Sun, Zhihua; Li, Jian; Ji, Chengmin; Sun, Junliang; Hong, Maochun; Luo, Junhua","Unusual Long-Range Ordering Incommensurate Structural Modulations in an Organic Molecular Ferroelectric.","Journal of the American Chemical Society","2017","","","","","10.1021/jacs.7b08950","","","0.71073","MoKα","","0.0357","0.0325","","","0.0734","0.0756","","","","","","1.03","","","","has coordinates","202280","2020-10-21","18:00:00",""
"4321264","23.7","0.005","25.162","0.005","9.693","0.005","90","","90","","90","","5780","3","293","2","293","2","","","","","","","","6","P b 21 a","P -2a -2ab","29","","","","- C23 H22 Cl2 Cu2 N4 O14 -","- C46 H36 Cl4 Cu4 N8 O28 -","- C184 H144 Cl16 Cu16 N32 O112 -","4","1","","Catalina Ruiz-Pérez; María Hernández-Molina; Pablo Lorenzo-Luis; Francesc Lloret; Juan Cano; Miguel Julve","Magnetic Coupling through the Carbon Skeleton of Malonate in Two Polymorphs of {[Cu(bpy)(H2O)][Cu(bpy)(mal)(H2O)]}(ClO4)2 (H2mal = Malonic Acid; bpy = 2,2'-Bipyridine)","Inorganic Chemistry","2000","39","","3845","3852","10.1021/ic000314n","","","1.54179","CuKα","","0.0693","0.0453","","0.2153","0.1264","","","","1.255","1.034","1.034","","","","","has coordinates","179315","2020-10-21","18:00:00",""
"7129213","7.67","0.003","14.031","0.006","12.61","0.005","90","","90","","90","","1357.1","1","293","2","293","2","","","","","","","synthesis as described","7","P b 21 a","P -2a -2ab","29","","","","- C13 H10 Cl F2 N O2 S -","- C13 H10 Cl F2 N O2 S -","- C52 H40 Cl4 F8 N4 O8 S4 -","4","1","","Nobile, Enzo; Castanheiro, Thomas; Besset, Tatiana","C–H Electrophilic (phenylsulfonyl)difluoromethylation of (hetero)arenes with a newly designed reagent","Chemical Communications","2021","","","","","10.1039/D1CC04737J","","x-ray","0.71073","MoKα","","0.0584","0.0431","","","0.0882","0.0934","","","","","","0.86","","","","has coordinates","270529","2021-11-08","22:58:20",""