# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-26T11:45:18+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P n a 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
"1511986","6.749","0.003","12.599","0.006","8.191","0.004","90","","90","","90","","696.5","0.6","296","2","296","2","","","480000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0654","0.058","","","0.1347","0.1384","","","","","","1.248","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511987","6.6851","0.001","12.492","0.002","8.146","0.003","90","","90","","90","","680.3","0.3","296","2","296","2","","","550000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0721","0.0624","","","0.1407","0.1452","","","","","","1.226","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511988","6.612","0.003","12.385","0.009","8.099","0.007","90","","90","","90","","663.2","0.8","296","2","296","2","","","900000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0677","0.0608","","","0.0911","0.0933","","","","","","1.325","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511989","6.45","0.002","12.224","0.002","8.0651","0.0011","90","","90","","90","","635.9","0.2","296","2","296","2","","","1700000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0663","0.0604","","","0.1358","0.1381","","","","","","1.35","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511990","6.392","0.005","12.04","0.01","8.052","0.007","90","","90","","90","","619.7","0.9","296","2","296","2","","","2250000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0617","0.0552","","","0.0863","0.0887","","","","","","1.438","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511991","6.3573","0.0017","12.03","0.003","7.984","0.003","90","","90","","90","","610.6","0.3","296","2","296","2","","","2600000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0637","0.0518","","","0.0978","0.1024","","","","","","1.278","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511992","6.147","0.003","11.648","0.011","7.876","0.007","90","","90","","90","","563.9","0.8","296","2","296","2","","","4400000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0743","0.0578","","","0.1712","0.1797","","","","","","1.424","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511993","6.0669","0.0017","11.554","0.009","7.814","0.006","90","","90","","90","","547.7","0.6","296","2","296","2","","","5500000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0435","0.0306","","","0.067","0.0745","","","","","","1.205","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1521873","7.571","","9.536","","8.362","","90","","90","","90","","603.712","","","","","","","","","","","","","3","P n a b","-P 2bc 2n","60","","(V O)2 (P2 O7)","","- O9 P2 V2 -","- O9 P2 V2 -","- O36 P8 V8 -","4","0.5","","Saito, T.; Terashima, T.; Utsumi, W.; Takano, M.; Azuma, M.; Goto, T.; Ohta, H.; Johnston, D.C.; Bordet, P.","Single crystal growth of the high pressure phase of (V O)2 P2 O7 at 3 GPa","Journal of Solid State Chemistry","2000","153","","124","131","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1527329","7.26","","8.45","","10.77","","90","","90","","90","","660.707","","","","","","","","","","","","","5","P n a b","-P 2bc 2n","60","","K2 (F (S O4) (Mn F2))","","- F3 K2 Mn O4 S -","- F3 K2 Mn O4 S -","- F12 K8 Mn4 O16 S4 -","4","0.5","","Edwards, A.J.","Fluoride crystal structures. Part XVIII. Dipotassium catena-mue-fluorodifluoro-mue-sulfatomanganate(III)","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","3074","3076","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1537255","10.315","","13.94","","10.45","","90","","90","","90","","1502.62","","","","","","","","","","","","","2","P n a b","-P 2bc 2n","60","","","","- K3 P11 -","- K3 P11 -","- K12 P44 -","4","0.5","","von Schnering, H.G.; Kliche, G.; Somer, M.; Ohse, L.; Kempa, P.B.; Wolf, J.; Meyer, T.; Hoenle, W.","Darstellung, Eigenschaften und Schwingungsspektren der Kaefiganionen P11(3-) und As11(3-)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1991","601","","13","30","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1537259","10.596","","14.525","","10.914","","90","","90","","90","","1679.74","","","","","","","","","","","","","2","P n a b","-P 2bc 2n","60","","K3 As11","","- As11 K3 -","- As11 K3 -","- As44 K12 -","4","0.5","","von Schnering, H.G.; Somer, M.; Kliche, G.; Hoenle, W.; Meyer, T.; Kempa, P.B.; Wolf, J.; Ohse, L.","Darstellung, Eigenschaften und Schwingungsspektren der Kaefiganionen P11(3-) und As11(3-)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1991","601","","13","30","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1537263","10.628","","15.381","","11.134","","90","","90","","90","","1820.07","","","","","","","","","","","","","2","P n a b","-P 2bc 2n","60","","Rb3 As11","","- As11 Rb3 -","- As11 Rb3 -","- As44 Rb12 -","4","0.5","","von Schnering, H.G.; Somer, M.; Ohse, L.; Kliche, G.; Hoenle, W.; Meyer, T.; Wolf, J.; Kempa, P.B.","Darstellung, Eigenschaften und Schwingungsspektren der Kaefiganionen P11(3-) und As11(3-)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1991","601","","13","30","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2003121","9.391","0.002","11.336","0.003","28.173","0.008","90","","90","","90","","2999.2","1.3","291","","291","","","","","","","","","5","P n a b","-P 2bc 2n","60","","potassium hydroxopentafluoroarsenate","","- As F5 H K O -","- As F5 H K O -","- As24 F120 H24 K24 O24 -","24","3","SH0109","Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.","Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures","Acta Crystallographica Section B","1998","54","6","809","818","10.1107/S0108768198006351","","","0.5609","AgKα","","0.08","0.047","","0.085","0.077","","","","","1.55","1.55","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2015194","13.6671","0.0008","7.0632","0.0004","23.5991","0.0017","90","","90","","90","","2278.1","0.2","150","2","150","2","","","","","","","","5","P n a b","-P 2bc 2n","60","Caesium 5-hydroxyhydurilate hemihydrate","poly[[caesium-μ~5~-5-hydroxyhydurilato] hemihydrate]","","- C8 H6 Cs N4 O7.5 -","- C8 H6 Cs N4 O7.5 -","- C64 H48 Cs8 N32 O60 -","8","1","SK1870","Nichol, Gary S.; Clegg, William","Polymorphism in an unexpected caesium complex of 5-hydroxyhydurilic acid","Acta Crystallographica Section C","2005","61","10","m459","m462","10.1107/S0108270105029318","","","0.71073","MoKα","","0.0373","0.0248","","","0.0439","0.047","","","","","","1.054","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2016016","4.9495","0.0006","5.6949","0.0007","14.1692","0.0017","90","","90","","90","","399.39","0.08","293","","293","","","","","","","","","3","P n a b","-P 2bc 2n","60","cadmium vanadate","cadmium divanadium hexaoxide","","- Cd O6 V2 -","- Cd O6 V2 -","- Cd4 O24 V8 -","4","0.5","BC3043","Belik, Alexei A.; Mironov, Andrei V.; Shpanchenko, Roman V.; Takayama-Muromachi, Eiji","The high-pressure form of cadmium vanadate, CdV~2~O~6~","Acta Crystallographica Section C","2007","63","7","i37","i39","10.1107/S0108270107017623","","","0.71069","MoKα","","0.0162","0.0162","","","0.0282","0.0282","","","","","","1.19","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2101862","7.409","0.001","17.549","0.003","6.332","0.001","90","","90","","90","","823.3","0.2","","","","","","","","","","","","4","P n a b","-P 2bc 2n","60","","","","- C5 H8 N4 O5 -","- C5 H8 N4 O5 -","- C20 H32 N16 O20 -","4","0.5","NA0077","Artioli, G.; Masciocchi, N.; Galli, E.","The Elusive Crystal Structure of Uric Acid Dihydrate: Implication for Epitaxial Growth During Biomineralization","Acta Crystallographica Section B","1997","53","3","498","503","10.1107/S0108768196013067","","","0.7107","MoKα","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2227733","7.2554","0.0006","10.1685","0.0007","23.25","0.002","90","","90","","90","","1715.3","0.2","120","2","120","2","","","","","","","","5","P n a b","-P 2bc 2n","60","","Bis[(2-aminophenyl)methanol-κ^2^<i>N</i>,<i>O</i>]bis(nitrato- κ<i>O</i>)cobalt(II)","","- C14 H18 Co N4 O8 -","- C14 H18 Co N4 O8 -","- C56 H72 Co4 N16 O32 -","4","0.5","JJ2052","Esmhosseini, Majid; Rezazadeh, Mahdokt","Bis[(2-aminophenyl)methanol-κ^2^<i>N</i>,<i>O</i>]bis(nitrato-κ<i>O</i>)cobalt(II)","Acta Crystallographica Section E","2010","66","9","m1126","","10.1107/S1600536810032381","","","0.71073","MoKα","","0.0365","0.0324","","","0.0857","0.0881","","","","","","1.081","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"4331245","7.174","0.002","10.884","0.007","23.91","0.008","90","","90","","90","","1866.9","1.5","293","2","293","2","","","","","","","","5","P n a b","-P 2bc 2n","60","","","","- C9 H8 Br N O -","- C9 H8 Br N O -","- C72 H64 Br8 N8 O8 -","8","1","","Tommy Kenny; Simon Lamare; Shawkat M. Aly; Daniel Fortin; Gessie Brisard; Pierre D. Harvey","Reduced and Oxidized Forms of the Pt-Organometallic Version of Polyaniline","Inorganic Chemistry","2012","51","","13081","13095","10.1021/ic300775n","","","1.54176","CuKα","","0.2136","0.0894","","","0.2261","0.2792","","","","","","0.852","","","","has coordinates","179415","2020-10-21","18:00:00",""
"4346698","6.923","0.0014","14.227","0.003","20.203","0.004","90","","90","0.03","90","","1989.9","0.7","293","2","293","2","","","","","","","","6","P n a b","-P 2bc 2n","60","","","","- C12 H10 Cl4 Cu N2 O7 -","- C12 H10 Cl4 Cu N2 O7 -","- C48 H40 Cl16 Cu4 N8 O28 -","4","0.5","","Mei, Lei; Wu, Qun-yan; An, Shu-wen; Gao, Zeng-qiang; Chai, Zhi-fang; Shi, Wei-qun","Silver Ion-Mediated Heterometallic Three-Fold Interpenetrating Uranyl-Organic Framework.","Inorganic chemistry","2015","54","22","10934","10945","10.1021/acs.inorgchem.5b01988","","","0.71073","MoKα","","0.0375","0.0357","","","0.0969","0.0981","","","","","","1.095","","","","has coordinates","231930","2020-10-21","18:00:00",""
"7011708","15.352","0.008","10.392","0.006","18.54","0.01","90","","90","","90","","2958","3","298","","298","","","","","","","","","6","P n a b","-P 2bc 2n","60","","","","- C8 H16 Al K N2 O11 -","- C8 H10 Al K N2 O11 -","- C64 H80 Al8 K8 N16 O88 -","8","1","","M. Kilyén; A. Lakatos; R. Latajka; I. Labádi; A. Salifoglou; C. P. Raptopoulou; H. Kozlowski; T. Kiss","Al(III)-binding properties of iminodiacetic acid, nitrilotriacetic acid and their mixed carboxylic‒phosphonic derivatives","J. Chem. Soc., Dalton Trans.","2002","","18","3578","3586","10.1039/b203198c","","","0.71073","MoKα","","0.0533","0.0488","","0.1319","0.129","","","","1.22","1.261","1.261","","","","","has coordinates","179821","2020-10-21","18:00:00",""
"7117751","7.2109","0.001","11.3897","0.0016","13.9705","0.0019","90","","90","","90","","1147.4","0.3","90","2","90","2","","","","","","","see text","4","P n a b","-P 2bc 2n","60","thiophenol-selenophenol alloy","thiophenol-selenophenol","","- C6 H6 S0.75 Se0.25 -","- C6 H6 S0.75 Se0.25 -","- C48 H48 S6 Se2 -","8","1","","Sajesh P. Thomas; R. Sathishkumar; T. N. Guru Row","Organic alloys of room temperature liquids thiophenol and selenophenol","Chem.Commun.","2015","51","","14255","","10.1039/C5cc03322E","","x-ray","0.71073","MoKα","","0.0661","0.0635","","","0.1534","0.154","","","","","","1.389","","","","has coordinates","153936","2020-10-21","18:00:00",""
"7117752","7.329","0.004","11.226","0.005","14.422","0.007","90","","90","","90","","1186.6","1","90","2","90","2","","","","","","","see text","3","P n a b","-P 2bc 2n","60","selenophenol","benzene selenol","","- C6 H6 Se -","- C6 H6 Se -","- C48 H48 Se8 -","8","1","","Sajesh P. Thomas; R. Sathishkumar; T. N. Guru Row","Organic alloys of room temperature liquids thiophenol and selenophenol","Chem.Commun.","2015","51","","14255","","10.1039/C5cc03322E","","x-ray","0.71073","MoKα","","0.1003","0.0867","","","0.2037","0.2073","","","","","","1.345","","","","has coordinates","153936","2020-10-21","18:00:00",""
"7117753","7.1905","0.001","11.4643","0.0015","13.815","0.0018","90","","90","","90","","1138.8","0.3","90","2","90","2","","","","","","","see text","3","P n a b","-P 2bc 2n","60","thiophenol","","","- C6 H6 S -","- C6 H6 S -","- C48 H48 S8 -","8","1","","Sajesh P. Thomas; R. Sathishkumar; T. N. Guru Row","Organic alloys of room temperature liquids thiophenol and selenophenol","Chem.Commun.","2015","51","","14255","","10.1039/C5cc03322E","","x-ray","0.71073","MoKα","","0.0696","0.0684","","","0.1692","0.1696","","","","","","1.292","","","","has coordinates","171425","2020-10-21","18:00:00",""
"7117754","7.2621","0.0018","11.371","0.003","14.155","0.003","90","","90","","90","","1168.9","0.5","90","2","90","2","","","","","","","see text","4","P n a b","-P 2bc 2n","60","thiophenol-selenophenol alloy","thiophenol-selenophenol","","- C6 H6 S0.57 Se0.43 -","- C6 H6 S0.57 Se0.43 -","- C48 H48 S4.56 Se3.44 -","8","1","","Sajesh P. Thomas; R. Sathishkumar; T. N. Guru Row","Organic alloys of room temperature liquids thiophenol and selenophenol","Chem.Commun.","2015","51","","14255","","10.1039/C5cc03322E","","x-ray","0.71073","MoKα","","0.1617","0.0811","","","0.1335","0.1506","","","","","","1.083","","","","has coordinates","153936","2020-10-21","18:00:00",""
"7151886","8.3852","0.0003","10.209","0.0003","16.0643","0.0005","90","","90","","90","","1375.18","0.08","150","2","150","2","","","","","","","synthesis as described","4","P n a b","-P 2bc 2n","60","","","","- C12 H8 I2 N4 -","- C12 H8 I2 N4 -","- C48 H32 I8 N16 -","4","0.5","","Chevallier, Floris; Halauko, Yury S.; Pecceu, Christelle; Nassar, Ibrahim F.; Dam, To Uyen; Roisnel, Thierry; Matulis, Vadim E.; Ivashkevich, Oleg A.; Mongin, Florence","N-aryl pyrazoles: DFT calculations of CH acidity and deprotonative metallation using a combination of lithium and zinc amides","Organic & Biomolecular Chemistry","2011","9","12","4671","","10.1039/c1ob05267e","","x-ray","0.71073","MoKα","","0.0203","0.017","","","0.0359","0.037","","","","","","1.064","","","","has coordinates","180304","2020-10-21","18:00:00",""
"7201909","10.0354","0.0011","13.254","0.002","14.6231","0.0016","90","","90","","90","","1945","0.4","173","2","173","2","","","","","","","","4","P n a b","-P 2bc 2n","60","","","","- C8 H18 Cl N -","- C8 H18 Cl N -","- C64 H144 Cl8 N8 -","8","1","","Laus, Gerhard; Bentivoglio, Gino; Kahlenberg, Volker; Griesser, Ulrich J.; Schottenberger, Herwig; Nauer, Gerhard","Syntheses, crystal structures, and polymorphism of quaternary pyrrolidinium chlorides","CrystEngComm","2008","10","6","748","","10.1039/b718917f","","","0.71073","MoKα","","0.0587","0.0406","","","0.0813","0.0876","","","","","","1.047","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7216040","12.2568","0.0002","15.712","0.0003","20.7876","0.0004","90","","90","","90","","4003.25","0.13","200","2","200","2","","","","","","","","6","P n a b","-P 2bc 2n","60","","","","- C42 H34 Cl2 N12 Ni O2 -","- C42 H34 Cl2 N12 Ni O2 -","- C168 H136 Cl8 N48 Ni4 O8 -","4","0.5","","Mendiratta, Shruti; Usman, Muhammad; Luo, Tzuoo-Tsair; Lee, Shang-Fan; Lin, Ying-Chih; Lu, Kuang-Lieh","Guest dependent dielectric properties of nickel(ii)-based supramolecular networks","CrystEngComm","2014","16","28","6309","","10.1039/c4ce00218k","","","0.71073","MoKα","","0.0548","0.0422","","","0.1205","0.1306","","","","","","1.134","","","","has coordinates","180491","2020-10-21","18:00:00",""
"9005263","8.729","","31.326","","4.903","","90","","90","","90","","1340.7","","","","","","","","","","","","","6","P n a b","-P 2bc 2n","60","","","Chiavennite","- Be2 Ca H6 Mn O17 Si5 -","- Be2 Ca H6 Mn O17 Si5 -","- Be8 Ca4 H24 Mn4 O68 Si20 -","4","0.5","","Tazzoli, V.; Domeneghetti, M. C.; Mazzi, F.; Cannillo, E.","The crystal structure of chiavennite","European Journal of Mineralogy","1995","7","","1339","1334","","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""