# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-10T19:59:06+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'A 1 2/n 1' 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
"1519010","18.888","0.002","10.3781","0.0007","19.93","0.001","90","","113.786","0.005","90","","3574.9","0.5","","","298","","","","","","","","","5","A 1 2/n 1","-A 2yab","15","","","","- C38 H40 Cu2 N4 O4 -","- C38 Cu2 N4 O4 -","- C152 Cu8 N16 O16 -","4","0.5","","Chen, B. H.; Yao, H. H.; Huang, W. T.; Chattopadhyay, P.; Lo, J. M.; Lu, T. H.","Syntheses and molecular structures of three Cu(II) complexes with tetradentate imine-phenols","Solid State Sciences","1999","1","","119","131","","","x-ray","0.7093","MoKα","","","0.047","","","0.069","","","","","","","","","","","has coordinates","209440","2020-10-21","18:00:00",""
"1556836","23.7844","0.0003","13.732","0.005","23.784","0.003","90","","109.47","","90","0.03","7324","3","250","2","250","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.766667 O4.53333 Si2.26667 -","- C46 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2156","0.1014","","","0.2597","0.2801","","","","","","1.143","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556838","23.834","0.005","13.76","0.005","23.833","0.003","90","","109.47","","90","0.03","7369","3","200","2","200","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.614667 O4.53333 Si2.26667 -","- C36.88 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1783","0.0879","","","0.2436","0.2784","","","","","","0.915","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556840","23.834","0.005","13.76","0.005","23.833","0.003","90","","109.47","","90","0.03","7369","3","150","2","150","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.682667 O4.53333 Si2.26667 -","- C40.96 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1369","0.064","","","0.1622","0.1861","","","","","","0.839","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556842","23.7054","0.0002","13.6861","0.0011","23.7051","0.0002","90","","109.47","","90","0.03","7251","0.6","100","2","100","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.725333 O4.53333 Si2.26667 -","- C43.52 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1387","0.0706","","","0.1768","0.1991","","","","","","0.896","","","","has coordinates","246062","2020-10-21","18:00:00",""
"2004381","20.191","0.009","7.009","0.003","28.944","0.017","90","","109.4","0.02","90","","3864","3","293","2","293","2","","","","","","","","6","A 1 2/n 1","-A 2yab","15","","Dicarbonyl(1,10-phenantroline)[syn-(1,2,3-η)-2-butenyl]molybdenum Trifluoroacetate","","- C20 H15 F3 Mo N2 O4 -","- C20 H15 F3 Mo N2 O4 -","- C160 H120 F24 Mo8 N16 O32 -","8","1","FG1067","Eriksson, L.; Sjögren, M. P. T.; Åkermark, B.","(η^3^-Allyl)dicarbonyl(1,10-phenanthroline)(trifluoroacetato)molybdenum, (I), and [<i>syn</i>(1,2,3-η)-2-Butenyl]dicarbonyl(1,10-phenanthroline)(trifluoroacetato)molybdenum, (II)","Acta Crystallographica Section C","1996","52","1","77","80","10.1107/S0108270195009425","","","0.7106","MoKα","","0.1339","0.0697","","0.0905","0.0791","","","","1.034","1.191","1.191","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2106069","7.749","","6.736","","11.912","","90","","130.69","","90","","471.459","","","","","","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","(C O)3 (N H)3","","- C3 H3 N3 O3 -","- C3 H3 N3 O3 -","- C12 H12 N12 O12 -","4","0.5","","Verschoor, G.C.; Keulen, E.","Electron density distribution in cyanuric acid. I. An x-ray diffraction study at low temperature","Acta Crystallographica B (24,1968-38,1982)","1971","27","","134","145","","","","","","","","","","","","","","","","","","","","","","has coordinates","301802","2025-08-19","10:19:25",""
"4320248","14.5474","0.0011","37.056","0.002","14.7173","0.0013","90","","93.938","0.01","90","","7914.9","1","223","2","223","2","","","","","","","","6","A 1 2/n 1","-A 2yab","15","","","","- C22 H61 Fe N12 O11.5 Zn1.5 -","- C22 H36 Fe N12 O11.5 Zn1.5 -","- C176 H288 Fe8 N96 O92 Zn12 -","8","1","","Enrique Colacio; Mustapha Ghazi; Helen Stoeckli-Evans; Francesc Lloret; José María Moreno; Cristina Pérez","Cyano-Bridged Bimetallic Assemblies from Hexacyanometalate, [M(CN)6]3- (M = MnIII and FeIII), and [M(N4-macrocycle)]2+ (M = FeIII, NiII and ZnII) Building Blocks. Syntheses, Multidimensional Structures, and Magnetic Properties","Inorganic Chemistry","2001","40","","4876","4883","10.1021/ic0103446","","","0.71073","MoKα","","0.0829","0.0419","","","0.1067","0.1187","","","","","","0.804","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4320249","20.462","0.007","16.292","0.004","27.262","0.007","90","","101.29","0.04","90","","8912","5","203","2","203","2","","","","","","","","6","A 1 2/n 1","-A 2yab","15","","","","- C60 H116 Fe2 N24 Ni3 O13 -","- C60 Fe2 N24 Ni3 O13 -","- C240 Fe8 N96 Ni12 O52 -","4","0.5","","Enrique Colacio; Mustapha Ghazi; Helen Stoeckli-Evans; Francesc Lloret; José María Moreno; Cristina Pérez","Cyano-Bridged Bimetallic Assemblies from Hexacyanometalate, [M(CN)6]3- (M = MnIII and FeIII), and [M(N4-macrocycle)]2+ (M = FeIII, NiII and ZnII) Building Blocks. Syntheses, Multidimensional Structures, and Magnetic Properties","Inorganic Chemistry","2001","40","","4876","4883","10.1021/ic0103446","","","0.71073","MoKα","","0.4071","0.139","","","0.2337","0.3751","","","","","","0.546","","","","has coordinates","179305","2020-10-21","18:00:00",""
"4350305","14.269","0.006","10.548","0.005","33.9","0.02","90","","91.87","0.02","90","","5100","4","298","","298","","","","","","","","","6","A 1 2/n 1","-A 2yab","15","","","","- C24 H30 N5 O5 Re S -","- C24 H30 N5 O5 Re S -","- C192 H240 N40 O40 Re8 S8 -","8","1","","Chiotellis, Aris; Tsoukalas, Charalambos; Pelecanou, Maria; Papadopoulos, Apostolos; Raptopoulou, Catherine; Terzis, Aris; Pirmettis, Ioannis; Papadopoulos, Minas; Chiotellis, Efstratios","Synthesis and characterization of novel ""3 + 2"" oxorhenium complexes, ReO[SNO][NN].","Inorganic chemistry","2006","45","14","5635","5640","10.1021/ic0604260","","","0.71073","MoKα","","0.0491","0.0379","","","0.0928","0.1022","","","","","","1.092","","","","has coordinates","239832","2020-10-21","18:00:00",""
"7009230","15.4749","0.0013","11.6232","0.0006","41.92","0.004","90","","97.861","0.01","90","","7469.2","1","223","2","223","2","","","","","","","","6","A 1 2/n 1","-A 2yab","15","","","","- C31 H38.5 F12 N7.5 P2 Ru -","- C31 H37 F12 N7.5 P2 Ru -","- C248 H296 F96 N60 P16 Ru8 -","8","1","","Isabel Romero; Montserrat Rodríguez; Antoni Llobet; Marie-Noëlle Collomb-Dunand-Sauthier; Alain Deronzier; Teodor Parella; Helen Stoeckli-Evans","Synthesis, structure and redox properties of a new ruthenium(II) complex containing the flexible tridentate ligand N,N-bis(2-pyridylmethyl)ethylamine, cis-fac-Ru(bpea)22+, and its homologue attached covalently to a polypyrrole film","J. Chem. Soc., Dalton Trans.","2000","","11","1689","1694","10.1039/a909511j","","","0.71073","MoKα","","0.1051","0.0426","","","0.0753","0.0853","","","","","","0.757","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7110531","17.9384","0.0012","16.7894","0.0012","25.764","0.002","90","","91.176","0.009","90","","7757.8","1","223","2","223","2","","","","","","","","6","A 1 2/n 1","-A 2yab","15","","","","- C42 H117 Fe2 N24 Ni3 O22.5 -","- C42 H68 Fe2 N24 Ni3 O22.5 -","- C168 H272 Fe8 N96 Ni12 O90 -","4","0.5","","Colacio, Enrique; Domínguez-Vera, José M.; Ghazi, Mustapha; Moreno, José M.; Kivekäs, Raikko; Lloret, Francesc; Stoeckli-Evans, Helen","A novel two-dimensional honeycomb-like bimetallic iron(III)‒nickel(II) cyanide-bridged magnetic material [Ni(cyclam)]3[Fe(CN)6]2·nH2O(cyclam = 1,4,8,11-tetraazacyclodecane)","Chemical Communications","1999","","11","987","","10.1039/a902041a","","","0.71073","MoKα","","0.0785","0.0457","","0.1466","0.1326","","","","0.958","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"9000511","7.06","","8.737","","6.565","","90","","113.7","","90","","370.798","","","","543.15","","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si Ti -","- Ca O5 Si Ti -","- Ca4 O20 Si4 Ti4 -","4","0.5","","Taylor, M.; Brown, G. E.","High-temperature structural study of the P2_1/a - A2/a phase transition in synthetic titanite, CaTiSiO5 T = 270 deg C","American Mineralogist","1976","61","","435","447","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:00",""
"9000512","7.077","","8.743","","6.584","","90","","113.68","","90","","373.08","","","","788.15","","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si Ti -","- Ca O5 Si Ti -","- Ca4 O20 Si4 Ti4 -","4","0.5","","Taylor, M.; Brown, G. E.","High-temperature structural study of the P2_1/a - A2/a phase transition in synthetic titanite, CaTiSiO5 T = 515 deg C","American Mineralogist","1976","61","","435","447","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:00",""
"9000513","7.083","","8.753","","6.596","","90","","113.55","","90","","374.876","","","","1013.15","","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si Ti -","- Ca O5 Si Ti -","- Ca4 O20 Si4 Ti4 -","4","0.5","","Taylor, M.; Brown, G. E.","High-temperature structural study of the P2_1/a - A2/a phase transition in synthetic titanite, CaTiSiO5 T = 740 deg C","American Mineralogist","1976","61","","435","447","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:00",""
"9000575","7.149","","8.906","","6.667","","90","","113.3","","90","","389.863","","","","","","","","","","","","","5","A 1 2/n 1","-A 2yab","15","","","Malayaite","- Ca O5 Si Sn0.95 Ti0.05 -","- Ca O5 Si Sn0.95 Ti0.05 -","- Ca4 O20 Si4 Sn3.8 Ti0.2 -","4","0.5","","Higgins, J. B.; Ribbe, P. H.","The structure of malayaite, CaSnOSiO4, a tin analog of titanite Note: sample is from Red-a-Ven mine, Meldon, Devonshire, England","American Mineralogist","1977","62","","801","806","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:00",""
"9001874","6.543","","8.3918","","6.3416","","90","","113.175","","90","","320.104","","","","","","","","","","","","","3","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si2 -","- Ca O5 Si2 -","- Ca4 O20 Si8 -","4","0.5","","Angel, R. J.","Transformation of fivefold-coordinated silicon to octahedral silicon in calcium silicate, CaSi2O5","American Mineralogist","1997","82","","836","839","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002039","6.543","","8.3918","","6.3416","","90","","113.175","","90","","320.104","","","","","","","","100","","","","","3","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si2 -","- Ca O5 Si2 -","- Ca4 O20 Si8 -","4","0.5","","Angel, R. J.; Kunz, M.; Miletich, R.; Woodland, A. B.; Koch, M.; Knoche, R. L.","Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5 titanites P = 1 atm","American Mineralogist","1999","84","","282","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002040","6.5297","","8.3823","","6.3227","","90","","113.087","","90","","318.35","","","","","","","","1000000","","","","","3","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si2 -","- Ca O5 Si2 -","- Ca4 O20 Si8 -","4","0.5","","Angel, R. J.; Kunz, M.; Miletich, R.; Woodland, A. B.; Koch, M.; Knoche, R. L.","Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5 titanites P = 1.0 GPa","American Mineralogist","1999","84","","282","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002041","6.5096","","8.3636","","6.2954","","90","","112.96","","90","","315.592","","","","","","","","2600000","","","","","3","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si2 -","- Ca O5 Si2 -","- Ca4 O20 Si8 -","4","0.5","","Angel, R. J.; Kunz, M.; Miletich, R.; Woodland, A. B.; Koch, M.; Knoche, R. L.","Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5 titanites P = 2.6 GPa","American Mineralogist","1999","84","","282","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002042","6.485","","8.3431","","6.2653","","90","","112.784","","90","","312.534","","","","","","","","4400000","","","","","3","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si2 -","- Ca O5 Si2 -","- Ca4 O20 Si8 -","4","0.5","","Angel, R. J.; Kunz, M.; Miletich, R.; Woodland, A. B.; Koch, M.; Knoche, R. L.","Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5 titanites P = 4.4 GPa","American Mineralogist","1999","84","","282","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002043","6.4699","","8.3294","","6.2444","","90","","112.688","","90","","310.473","","","","","","","","5800000","","","","","3","A 1 2/n 1","-A 2yab","15","","","Titanite","- Ca O5 Si2 -","- Ca O5 Si2 -","- Ca4 O20 Si8 -","4","0.5","","Angel, R. J.; Kunz, M.; Miletich, R.; Woodland, A. B.; Koch, M.; Knoche, R. L.","Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5 titanites P = 5.8 GPa","American Mineralogist","1999","84","","282","287","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9004238","5.061","","8.334","","14.383","","90","","96.6","","90","","602.631","","","","","","","","","","","","Mont Saint-Hilaire, Rouville County, Quebec, Canada","5","A 1 2/n 1","-A 2yab","15","","","Silinaite","- H4 Li Na O7 Si2 -","- H4 Li Na O7 Si2 -","- H16 Li4 Na4 O28 Si8 -","4","0.5","","Grice, J. D.","The crystal structure of silinaite, NaLiSi2O6.2H20: a monophyllosilicate","The Canadian Mineralogist","1991","29","","363","367","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:41",""