# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-05T22:00:35+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'I 1 c 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
"1530419","10.615","","19.095","","9.432","","90","","97.94","","90","","1893.48","","","","","","","","","","","","","3","I 1 c 1","I -2yc","9","","V (P O3)3","","- O9 P3 V -","- O9 P3 V -","- O108 P36 V12 -","12","3","","Middlemiss, N.; Hawthorne, F.C.; Calvo, C.","Crystal structure of vanadium(III)tris(metaphosphate)","Canadian Journal of Chemistry","1977","55","","1673","1679","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530509","13.2012","","6.4067","","6.4913","","90","","93.21","","90","","548.148","","","","","","","","","","","","","3","I 1 c 1","I -2yc","9","","Mg2 Ni H4","","- H4 Mg2 Ni -","- Mg2 Ni -","- Mg16 Ni8 -","8","2","","Ono, S.; Nomura, K.; Hayakawa, H.; Suzuki, A.; Nishimiya, N.; Tabata, T.","Structure analysis of the metal sublattice of the low temperature form of Mg2 Ni H4","Journal of the Less-Common Metals","1982","88","","63","71","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1537467","5.87","","3.33","","6.44","","90","","72","","90","","119.722","","","","","","","","","","","","","4","I 1 c 1","I -2yc","9","","Sr Cl2 (H2 O)2","","- Cl2 H4 O2 Sr -","- Cl2 O2 Sr -","- Cl2 O2 Sr -","1","0.25","","Jensen, A.T.","Determination of crystal system, unit cell, and space group of Sr Cl2 (H2 O)","Kongelige Danske Videnskabernes Selskab, Matematisk-Fysike Meddelelser","1942","20","","1","22","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1537785","10.876","","19.581","","9.658","","90","","97.77","","90","","2037.91","","","","","","","","","","","","","3","I 1 c 1","I -2yc","9","","In (P O3)3","","- In O9 P3 -","- In O9 P3 -","- In12 O108 P36 -","12","3","","Bentama, J.; Durand, J.; Cot, L.","Structure cristalline du trimetaphosphate d'Indium(III)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1988","556","","227","232","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1560300","9.939","0.005","19.099","0.004","5.828","0.004","90","","91.6","0.05","90","","1105.9","1","","","120","","","","","","","","","4","I 1 c 1","I -2yc","9","2-p-Chlorophenyl-3,3-dimethyl-1-methoxycyclopropene","","","- C12 H13 Cl O -","- C12 H13 Cl O -","- C48 H52 Cl4 O4 -","4","1","","Sotofte, Inger; Crossland, Ingolf","The Crystal Structure of 2-p-Chlorophenyl-3,3-dimethyl-1-methoxycyclopropene","Acta Chemica Scandinavica","1989","43","","168","171","10.3891/acta.chem.scand.43-0168","","x-ray","0.71069","MoKα","","","0.027","","","0.032","","","","","","","1.15","","","","has coordinates","301787","2025-08-18","22:19:32",""
"2010155","9.551","0.002","19.355","0.003","10.73","0.002","90","","97.874","0.003","90","","1964.8","0.6","298","","298","","","","","","","","","3","I 1 c 1","I -2yc","9","Monoclinic titanium metaphosphate","Titanium(III) Tris(metaphosphate)","","- O27 P9 Ti3 -","- O9 P3 Ti -","- O108 P36 Ti12 -","12","3","BR1083","Harrison, William T. A.; Gier, Thurman E.; Stucky, Galen D.","Titanium(III) tris(metaphosphate)","Acta Crystallographica Section C","1994","50","11","1643","1646","10.1107/S010827019400613X","","","0.71073","MolybdenumKα","","","0.027","","","0.024","","","","","1.068","1.068","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2106619","10.423","","18.687","","9.222","","90","","81.63","","90","","1777.08","","","","","","","","","","","","","3","I 1 c 1","I -2yc","9","","Al (P O3)3","","- Al O9 P3 -","- Al O9 P3 -","- Al12 O108 P36 -","12","3","","van der Meer, H.","Crystal structure of a monoclinic form of aluminium metaphosphate, Al (P O3)3","Acta Crystallographica B (24,1968-38,1982)","1976","32","","2423","2426","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4127191","8.8581","0.0011","8.8607","0.0004","33.4749","0.0005","90","","90","","90","","2627.4","0.3","250","","250","","","","","","","","","5","I 1 c 1","I -2yc","9","","","","- C7 H22 I7 N3 Pb2 -","- C7 H22 I7 N3 Pb2 -","- C28 H88 I28 N12 Pb8 -","4","1","","Mao, Lingling; Ke, Weijun; Pedesseau, Laurent; Wu, Yilei; Katan, Claudine; Even, Jacky; Wasielewski, Michael R.; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.","Hybrid Dion-Jacobson 2D Lead Iodide Perovskites.","Journal of the American Chemical Society","2018","","","","","10.1021/jacs.8b00542","","x-ray","0.71073","MoKα","","0.0365","0.0323","","","0.0922","0.0941","","","","2.41","2.41","2.29","","","","has coordinates","206790","2020-10-21","18:00:00",""
"4127193","8.8627","0.0018","8.8689","0.0018","58.842","0.012","90","","90","","90","","4625.1","1.6","250","","250","","","","","","","","","5","I 1 c 1","I -2yc","9","","","","- C9 H34 I13 N5 Pb4 -","- C9 H34 I13 N5 Pb4 -","- C36 H136 I52 N20 Pb16 -","4","1","","Mao, Lingling; Ke, Weijun; Pedesseau, Laurent; Wu, Yilei; Katan, Claudine; Even, Jacky; Wasielewski, Michael R.; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.","Hybrid Dion-Jacobson 2D Lead Iodide Perovskites.","Journal of the American Chemical Society","2018","","","","","10.1021/jacs.8b00542","","x-ray","0.71073","MoKα","","0.1136","0.0901","","","0.2062","0.2138","","","","2.58","2.58","2.12","","","","has coordinates","206790","2020-10-21","18:00:00",""
"4127728","59.166","0.009","8.8404","0.001","8.8405","0.0013","90","","90","0.012","90","","4624","1.1","293","","293","","","","","","","","","5","I 1 c 1","I -2yc","9","","","","- C9 H28 I13 N5 Pb4 -","- C9 H28 I13 N5 Pb4 -","- C36 H112 I52 N20 Pb16 -","4","1","","Li, Xiaotong; Ke, Weijun; Traoré, Boubacar; Guo, Peijun; Hadar, Ido; Kepenekian, Mikaël; Even, Jacky; Katan, Claudine; Stoumpos, Constantinos C.; Schaller, Richard D.; Kanatzidis, Mercouri G.","Two-Dimensional Dion-Jacobson Hybrid Lead Iodide Perovskites with Aromatic Diammonium Cations.","Journal of the American Chemical Society","2019","141","32","12880","12890","10.1021/jacs.9b06398","","x-ray","0.71073","MoKα","","0.0872","0.0478","","","0.1053","0.1424","","","","2.62","2.62","2.73","","","","has coordinates","220906","2020-10-21","18:00:00",""
"4320547","12.447","0.002","17.569","0.003","14.04","0.002","90","","112.86","0.02","90","","2829.1","0.9","173","","173.2","","","","","","","","","5","I 1 c 1","I -2yc","9","","","","- C8 H13 Au2 Cu N7 -","- C8 H13 Au2 Cu N7 -","- C64 H104 Au16 Cu8 N56 -","8","2","","Daniel B. Leznoff; Bao-Yu Xue; Raymond J. Batchelor; Frederick W. B. Einstein; Brian O. Patrick","Gold-Gold Interactions as Crystal Engineering Design Elements in Heterobimetallic Coordination Polymers","Inorganic Chemistry","2001","40","","6026","6034","10.1021/ic010756e","","","0.71069","MoKα","","","0.046","","","0.051","","","","","1.1","1.1","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4344336","4.685","","12.296","","6.165","","90","","99.7","","90","","350.068","","","","","","","","","","","","","4","I 1 c 1","I -2yc","9","","Sn H P O3","","- H O3 P Sn -","- O3 P Sn -","- O12 P4 Sn4 -","4","1","","McDonald, R.C.; Eriks, K.","Crystallographic Studies of Tin(II) Compounds. 2. Structures of Tin(II) Hydrogen Phosphate and Tin(II) Phosphite, Sn H P O4 and Sn H P O3","Inorganic Chemistry","1980","19","","1237","1241","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7246606","7.817","0.015","18.49","0.03","11.24","0.02","90","","96.61","0.04","90","","1614","5","296","2","296","2","","","","","","","","4","I 1 c 1","I -2yc","9","","","","- C18 H14 Cl2 N2 -","- C18 H14 Cl2 N2 -","- C72 H56 Cl8 N8 -","4","1","","Devi, Arpita; Bharali, Mrinmoy Manash; Biswas, Subir; Bora, Tonmoy J.; Nath, Jayanta K.; Lee, Seonghwan; Park, Young-Bin; Saikia, Lakshi; Baruah, Manash J.; Bania, Kusum K.","Utilization of methanol and ethanol for 3,3′-bis(indolyl)methane synthesis through activation of peroxymonosulfate over a copper catalyst","Green Chemistry","2023","25","9","3443","3448","10.1039/D3GC00440F","","","0.71073","MoKα","","0.061","0.048","","","0.1152","0.1238","","","","","","1.089","","","","has coordinates","284283","2023-06-05","04:36:32",""
"8103443","23.406","","5.048","","8.381","","90","","97.53","","90","","981.705","","","","","","","","","","","","","3","I 1 c 1","I -2yc","9","","Zn3 (B O3)2","","- B2 O6 Zn3 -","- B2 O6 Zn3 -","- B16 O48 Zn24 -","8","2","","Garcia-Blanco, S.; Fayos, J.","The crystal structure of zinc orthoborate, Zn3 (B O3)2","Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)","1968","127","","145","159","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""