# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T11:56:59+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P c m b' 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
"1010625","6.66","","7.58","","6.635","","90","","90","","90","","335","","","","","","","","","","","","","4","P c m b","-P 2bc 2c","57","","Potassium thiocyanate","","- C K N S -","- C K N S -","- C4 K4 N4 S4 -","4","0.5","","Klug, H P","The crystal structure of potassium thiocyanate","Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)","1933","85","","214","222","","","","","","","","","","","","","","","","","","","","","","has coordinates","208902","2020-10-21","18:00:00",""
"1515511","10.192","0.0001","20.0159","0.0003","24.1601","0.0004","90","","90","","90","","4928.71","0.12","150","","150","","","","","","","","","5","P c m b","-P 2bc 2c","57","","","","- C44.4 H54.28 Cl4 N9.47 O5.47 -","- C44.404 H54.276 Cl4 N9.468 O5.468 -","- C177.616 H217.104 Cl16 N37.872 O21.872 -","4","0.5","","Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D.","A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly","Chemical Science","2011","2","3","494","","10.1039/c0sc00511h","","","0.71073","MoKα","","0.1013","0.0679","","0.2127","0.1932","0.2127","","","","","","0.9493","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"2310841","8.75","","10.173","","9.59","","90","","90","","90","","853.642","","","","","","","","","","","","","5","P c m b","-P 2bc 2c","57","","Mn2 Fe (P O4)2 (H2 O)3","","- Fe H6 Mn2 O11 P2 -","- Fe0.999 Mn2.001 O11 P2 -","- Fe3.996 Mn8.004 O44 P8 -","4","0.5","","Eversheim, P.; Kleber, W.","Morphologie und Struktur des Reddingits, P2 O5 (Fe O)3 (H2 O)3","Acta Crystallographica (1,1948-23,1967)","1953","6","","215","216","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311724","6.282","0.0004","14.0388","0.0008","12.8067","0.0008","90","","90","","90","","1129.45","0.12","100","","100","","","","","","","","","5","P c m b","-P 2bc 2c","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0576","0.054","","0.1334","0.1323","0.1334","","","","","","0.9991","","","","has coordinates","246094","2020-10-21","18:00:00",""
"4002083","5.3038","0.0001","14.7518","0.0002","10.9877","0.0002","90","","90","","90","","859.68","0.03","100","2","100","2","","","","","","","","3","P c m b","-P 2bc 2c","57","","","","- Ca2 Co2 O5 -","- Ca2 Co2 O5 -","- Ca16 Co16 O40 -","8","1","","Zhang, Junjie; Zheng, Hong; Malliakas, Christos D.; Allred, Jared M.; Ren, Yang; Li, Qing’an; Han, Tian-Heng; Mitchell, J.F.","Brownmillerite Ca2Co2O5: Synthesis, Stability, and Re-entrant Single Crystal to Single Crystal Structural Transitions","Chemistry of Materials","2014","26","24","7172","","10.1021/cm503873x","","","0.71073","MoKα","","0.0382","0.0235","","","0.0605","0.0682","","","","","","1.039","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4002084","5.2896","0.0001","14.924","0.0002","10.9547","0.0002","90","","90","","90","","864.79","0.03","300","2","300","2","","","","","","","","3","P c m b","-P 2bc 2c","57","","","","- Ca2 Co2 O5 -","- Ca2 Co2 O5 -","- Ca16 Co16 O40 -","8","1","","Zhang, Junjie; Zheng, Hong; Malliakas, Christos D.; Allred, Jared M.; Ren, Yang; Li, Qing’an; Han, Tian-Heng; Mitchell, J.F.","Brownmillerite Ca2Co2O5: Synthesis, Stability, and Re-entrant Single Crystal to Single Crystal Structural Transitions","Chemistry of Materials","2014","26","24","7172","","10.1021/cm503873x","","","0.71073","MoKα","","0.0374","0.0221","","","0.062","0.0703","","","","","","1","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4030262","5.415","0.006","33.133","0.008","5.53","0.004","90","","90","","90","","992.2","1.3","","","293","","","","","","","","","3","P c m b","-P 2bc 2c","57","","","","- F8 O5 Y6 -","- F7.995 O5.005 Y6 -","- F31.98 O20.02 Y24 -","4","0.5","","Bevan, D. J. M.; Mohyla, J.; Hoskins, B. F.; Steen, R. J.","The crystal structures of some Vernier phases in the yttrium oxide-fluoride system","European Journal of Solid State and Inorganic Chemistry","1990","27","","451","465","","","x-ray","1.542","CuKα","","","0.06","","","0.057","","","","","","","","","","","has coordinates","178481","2020-10-21","18:00:00",""
"4067694","10.3372","0.0009","18.6247","0.0018","31.59","0.003","90","","90","","90","","6081.9","1","150","2","293","2","","","","","","","","6","P c m b","-P 2bc 2c","57","","","","- C60 H78 Fe N8 O3 Sn -","- C52 H60 Fe N8 O Sn -","- C208 H240 Fe4 N32 O4 Sn4 -","4","0.5","","Leeland, James W.; Slawin, Alexandra M. Z.; Love, Jason B.","Mononuclear and Mixed-Metal Dimethyltin Pacman Complexes of a Schiff-Base Pyrrole Macrocycle","Organometallics","2010","29","4","714","","10.1021/om901081h","","","0.71073","MoKα","","0.057","0.0492","","","0.1162","0.1212","","","","","","1.12","","","","has coordinates","178567","2020-10-21","18:00:00",""
"4067695","10.404","0.004","18.548","0.007","31.409","0.011","90","","90","","90","","6061","4","293","2","293","2","","","","","","","","6","P c m b","-P 2bc 2c","57","","","","- C66 H74 N8 O3 Sn Zn -","- C66 H60 N8 O3 Sn Zn -","- C264 H240 N32 O12 Sn4 Zn4 -","4","0.5","","Leeland, James W.; Slawin, Alexandra M. Z.; Love, Jason B.","Mononuclear and Mixed-Metal Dimethyltin Pacman Complexes of a Schiff-Base Pyrrole Macrocycle","Organometallics","2010","29","4","714","","10.1021/om901081h","","","0.71073","MoKα","","0.043","0.0422","","","","0.1092","","","","","","1.054","","","","has coordinates,has disorder","178567","2020-10-21","18:00:00",""
"9010977","8.73","","10.152","","9.57","","90","","90","","90","","848.16","","","","","","","","","","","","","4","P c m b","-P 2bc 2c","57","","","Phosphoferrite","- Fe3 H6 O11 P2 -","- Fe3 H6 O11 P2 -","- Fe12 H24 O44 P8 -","4","0.5","","Eversheim, P.; Kleber, W.","Morphologie und struktur des reddingits, P2O5*3FeO*3H2O Note: z(FeII) adjusted to match symmetry constraint","Acta Crystallographica","1953","6","","215","216","10.1107/S0365110X53000600","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""