# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-05-26T15:52:26+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'C c m 21' 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
"1001746","13.007","0.001","12.325","0.002","5.2829","0.0008","90","","90","","90","","846.9","","","","","","","","","","","","","4","C c m 21","C 2c -2c","36","","Rubidium phosphorus tungsten oxide (.5/8/8/40)","","- O40 P8 Rb0.5 W8 -","- O40 P8 Rb0.5 W8 -","- O40 P8 Rb0.5 W8 -","1","0.125","","Lamire, M; Labbe, P; Goreaud, M; Raveau, B","Rbx P8 W8 O40: Un bronze-diphosphate de tungstene a tunnels octagonaux. Etude structurale comparee avec Cs P8 W8 O40","Revue de Chimie Minerale","1987","24","","153","164","","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1011283","15.19","","8.67","","4.53","","90","","90","","90","","596.6","","","","","","","","","","","","from Pisek, Bohemia","4","C c m 21","C 2c -2c","36","","Tetraberyllium disilicate dihydroxide","Bertrandite","- Be4 H2 O9 Si2 -","- Be4 H3 O9 Si2 -","- Be16 H12 O36 Si8 -","4","0.5","","Ito, T; West, J","The structure of bertrandite (H2 Be4 Si2 O9)","Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)","1932","83","","384","393","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502975","8.276","0.008","20.8","0.02","9.536","0.009","90","","90","","90","","1642","3","156","2","156","2","","","","","","","","2","C c m 21","C 2c -2c","36","","","","- C24 H8 -","- C24 H8 -","- C96 H32 -","4","0.5","","Suzuki, Mitsuharu; Comito, Angelo; Khan, Saeed I.; Rubin, Yves","Nanochannel array within a multilayered network of a planarized dehydro[24]annulene.","Organic letters","2010","12","10","2346","2349","10.1021/ol1006967","","","0.71073","MoKα","","0.0874","0.0434","","","0.0883","0.1049","","","","","","1.025","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1510019","5.871","","13.351","","9.397","","90","","90","","90","","736.572","","","","","","","","","","","","","3","C c m 21","C 2c -2c","36","","(Ag N3) (Ag (N O3))2","","- Ag3 N5 O6 -","- Ag3 N5 O6 -","- Ag12 N20 O24 -","4","0.5","","Mak, T.C.W.; Guo, G.-C.","A mu-1,1,1,3,3,3, Azide Anion inside a Trigonal Prism of Silver Centers","Angew. Chem. Int. ed.","1998","37","","3268","3269","10.1002/(SICI)1521-3773(19981217)37:23<3268::AID-ANIE3268>3.0.CO;2-U","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1528526","6.21","","10.85","","4.91","","90","","90","","90","","330.828","","","","","","","","","","","","","3","C c m 21","C 2c -2c","36","","Na2 (Ge O3)","","- Ge Na2 O3 -","- Ge Na2 O3 -","- Ge4 Na8 O12 -","4","0.5","","Ginetti, Y.","Structure cristalline du metagermanate de sodium","Bulletin de la Societe Chimique de Belgique","1954","63","","460","469","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530403","13.27","","13.91","","9.73","","90","","90","","90","","1796.02","","","","","","","","","","","","","7","C c m 21","C 2c -2c","36","","Y4 (Ca.75 La.25)4 (O H) (H2 O)5 (Si8 O20) (C O3)6 (H2 O)2","","- C6 H15 Ca3 La O46 Si8 Y4 -","- C6 Ca3 La O46 Si8 Y4 -","- C12 Ca6 La2 O92 Si16 Y8 -","2","0.25","","Mellini, M.; Merlino, S.","Caysichite. A double crankshaft chain structure","Canadian Mineralogist","1978","16","","81","88","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1561504","6.6087","0.0013","24.776","0.007","6.2193","0.0012","90","","90","","90","","1018.3","0.4","293","","293","","","","","","","","","5","C c m 21","C 2c -2c","36","m-xylylenediamine zinc sulphide","m-xylylenediamine zinc sulphide","","- C4 H6 N S Zn -","- C4 H6 N S Zn -","- C32 H48 N8 S8 Zn8 -","8","1","","Luberda-Durnaś, K.; Guillén, A. González; Łasocha, W.","Synthesis optimisation and characterisation of the organic-inorganic layered materials ZnS(m-xylylenediamine)1/2 and ZnS(p-xylylenediamine)1/2","Journal of Solid State Chemistry","2016","238","","162","169","10.1016/j.jssc.2016.03.022","powder diffraction","","1.5418","CuKα","","5.28","","","","","","","","6.22","","","","","","","has coordinates","263904","2021-04-06","09:23:30",""
"2003747","13.3863","0.0009","13.5141","0.0007","24.227","0.002","90","","90","","90","","4382.8","0.5","298","3","","","","","","","","","","6","C c m 21","C 2c -2c","36","","","","- C12 H32 Cl2 N6 Ni O8 -","- C12 H32 Cl2 N6 Ni O8 -","- C96 H256 Cl16 N48 Ni8 O64 -","8","1","AS1130","Tahirov, T. H.; Lu, T.-H.; Lan, W.-J.; Lai, C.-Y.; Chi, T.-Y.; Chung, C.-S.","(Ethylenediamine-<i>N</i>,<i>N</i>')(1,4,7,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) Diperchlorate","Acta Crystallographica Section C","1995","51","8","1531","1533","10.1107/S0108270195001223","","","0.71073","MoKα","","","0.045","","","0.064","","","","","1.4","1.4","","","","","has coordinates","190662","2020-10-21","18:00:00",""
"2105403","4.613","","7.803","","4.129","","90","","90","","90","","148.624","","","","","","","","","","","","","2","C c m 21","C 2c -2c","36","","","","- B2 O3 -","- B2 O3 -","- B8 O12 -","4","0.5","","Shannon, R.D.; Prewitt, C.T.","Crystal structure of a high-pressure form of B2 O3","Acta Crystallographica B (24,1968-38,1982)","1968","24","","869","874","10.1107/S0567740868003304","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106520","11.221","","17.529","","9.729","","90","","90","","90","","1913.62","","","","","","","","","","","","","5","C c m 21","C 2c -2c","36","","Co2 (N H3)8 (N H2) (N O2) Cl4 (H2 O)2","","- Cl4 Co2 H30 N10 O4 -","- Cl4 Co2 H28 N10 O4 -","- Cl16 Co8 H112 N40 O16 -","4","0.5","","Huang, C.Y.; Weil, J.A.; Robertson, B.E.","Mue-amido-mue-nitrito-bis(tetraamminecobalt(III)) tetrachloride dihydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","914","916","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4031224","19.805","","7.271","","7.022","","90","","90","","90","","1011.18","","","","","","","","","","","","","5","C c m 21","C 2c -2c","36","","(Ru (N H3)5 (N O2)) Cl (H2 O)","","- Cl H17 N6 O3 Ru -","- Cl H17 N6 O3 Ru -","- Cl4 H68 N24 O12 Ru4 -","4","0.5","","Bottomley, F.","Crystal and molecular structure of penta-amminenitroruthenium(II) chloride hydrate","Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-)","1972","1972","","2148","2152","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4100649","12.5727","0.0005","16.8834","0.0008","9.4789","0.0003","90","","90","","90","","2012.09","0.14","173","2","173","2","","","","","","","","5","C c m 21","C 2c -2c","36","","","","- C22 H17 N3 O4 U -","- C22 H17 N3 O4 U -","- C88 H68 N12 O16 U4 -","4","0.5","","Cametti, Massimo; Nissinen, Maija; Dalla Cort, Antonella; Mandolini, Luigi; Rissanen, Kari","Recognition of Alkali Metal Halide Contact Ion Pairs by Uranyl‒Salophen Receptors Bearing Aromatic Sidearms. The Role of Cation‒π Interactions","Journal of the American Chemical Society","2005","127","11","3831","3837","10.1021/ja042807n","","","","","","","","","","","","","","","","","","","","","has coordinates","214503","2020-10-21","18:00:00",""
"4127084","14.86732","0.00011","5.21106","0.00005","9.70206","0.0001","90","","90","","90","","751.662","0.012","723","","723","","","","","","","","","5","C c m 21","C 2c -2c","36","","","RbNaMgP2O7","- Mg Na O7 P2 Rb -","- Mg Na O7 P2 Rb -","- Mg4 Na4 O28 P8 Rb4 -","4","0.5","","Zhao, Sangen; Yang, Xiaoyan; Yang, Yi; Kuang, Xiaojun; Lu, Fengqi; Shan, Pai; Sun, Zhihua; Lin, Zheshuai; Hong, Maochun; Luo, Junhua","Non-Centrosymmetric RbNaMgP2O7 with Unprecedented Thermo-Induced Enhancement of Second Harmonic Generation.","Journal of the American Chemical Society","2018","","","","","10.1021/jacs.7b12518","","","1.5406","","","","","","","","","","","","","","","","","","has coordinates","205588","2020-10-21","18:00:00",""
"4319880","10.87","0.001","14.462","0.001","15.798","0.001","90","","90","","90","","2483.5","0.3","150","2","150","2","","","","","","","","7","C c m 21","C 2c -2c","36","","","","- C18 H25 B Br3 Cl Fe N6 -","- C18 H25 B Br3 Cl Fe N6 -","- C72 H100 B4 Br12 Cl4 Fe4 N24 -","4","0.5","","Tim J. Brunker; Tony Hascall; Andrew R. Cowley; Leigh H. Rees; Dermot O'Hare","Variable Coordination Modes of Hydrotris(3-isopropyl-4-bromopyrazolyl)borate (Tp') in Fe(II), Mn(II), Cr(II), and Cr(III) Complexes: Formation of MTp'Cl (M = Fe and Mn), Structural Isomerism in CrTp'2, and the Observation of Tp'- as an Uncoordinated Anion","Inorganic Chemistry","2001","40","","3170","3176","10.1021/ic010125k","","","0.71073","MoKα","","0.0339","0.0291","","","0.0661","0.0669","","","","","","1.018","","","","has coordinates","179278","2020-10-21","18:00:00",""
"4319881","10.781","0.0004","14.314","0.0005","15.768","0.0004","90","","90","","90","","2433.31","0.14","293","2","293","2","","","","","","","synthesis as described","7","C c m 21","C 2c -2c","36","","","","- C18 H25 B Br3 Cl Mn N6 -","- C18 H25 B Br3 Cl Mn N6 -","- C72 H100 B4 Br12 Cl4 Mn4 N24 -","4","0.5","","Tim J. Brunker; Tony Hascall; Andrew R. Cowley; Leigh H. Rees; Dermot O'Hare","Variable Coordination Modes of Hydrotris(3-isopropyl-4-bromopyrazolyl)borate (Tp') in Fe(II), Mn(II), Cr(II), and Cr(III) Complexes: Formation of MTp'Cl (M = Fe and Mn), Structural Isomerism in CrTp'2, and the Observation of Tp'- as an Uncoordinated Anion","Inorganic Chemistry","2001","40","","3170","3176","10.1021/ic010125k","","","0.71073","MoKα","","0.0209","0.0199","","0.049","0.0484","","","","1.044","1.052","1.052","","","","","has coordinates","179278","2020-10-21","18:00:00",""
"4333190","22.098","0.004","22.769","0.004","16.907","0.003","90","","90","","90","","8507","3","173","2","173","2","","","","","","","","7","C c m 21","C 2c -2c","36","","","","- C60 H63 Cu2 N12 O48 Si W12 -","- C60 H63 Cu2 N12 O48 Si W12 -","- C240 H252 Cu8 N48 O192 Si4 W48 -","4","0.5","","Kong, Xiang-Jian; Ren, Yan-Ping; Zheng, Pei-Qing; Long, Yu-Xiang; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun","Construction of Polyoxometalates-Based Coordination Polymers through Direct Incorporation between Polyoxometalates and the Voids in a 2D Network","Inorganic Chemistry","2006","45","26","10702","10711","10.1021/ic061664y","","","0.71073","MoKα","","0.0431","0.0404","","","0.0838","0.0847","","","","","","1.081","","","","has coordinates","179434","2020-10-21","18:00:00",""
"4504073","7.418","0.003","18.016","0.005","14.851","0.003","90","","90","","90","","1984.7","1.1","293","2","293","2","","","","","","","","5","C c m 21","C 2c -2c","36","","","","- C10 H26 Mn O15 S2 -","- C10 H20 Mn O15 S2 -","- C40 H80 Mn4 O60 S8 -","4","0.5","","Braga, Dario; Gandolfi, Massimo; Lusi, Matteo; Polito, Marco; Rubini, Katia; Grepioni, Fabrizia","Solution and Solid-State Preparation of 18-Crown-6 and 15-Crown-5 Adducts of Hydrogen Sulfate Salts and an Investigation of the Reversible Dehydration Processes","Crystal Growth & Design","2007","7","5","919","","10.1021/cg0607598","","","0.71073","MoKα","","0.0555","0.054","","","0.1516","0.1546","","","","","","1.038","","","","has coordinates","179575","2020-10-21","18:00:00",""
"4504074","7.511","0.003","18.212","0.006","14.92","0.006","90","","90","","90","","2040.9","1.3","293","2","293","2","","","","","","","","5","C c m 21","C 2c -2c","36","","","","- C10 H26 Cd O15 S2 -","- C10 H20 Cd O15 S2 -","- C40 H80 Cd4 O60 S8 -","4","0.5","","Braga, Dario; Gandolfi, Massimo; Lusi, Matteo; Polito, Marco; Rubini, Katia; Grepioni, Fabrizia","Solution and Solid-State Preparation of 18-Crown-6 and 15-Crown-5 Adducts of Hydrogen Sulfate Salts and an Investigation of the Reversible Dehydration Processes","Crystal Growth & Design","2007","7","5","919","","10.1021/cg0607598","","","0.71073","MoKα","","0.0566","0.0541","","","0.1271","0.131","","","","","","0.969","","","","has coordinates,has disorder","179575","2020-10-21","18:00:00",""
"7053316","7.473","0.001","21.153","0.001","13.311","0.001","90","","90","","90","","2104.2","0.3","150","0.1","150","0.1","","","","","","","","5","C c m 21","C 2c -2c","36","","","","- C20 H24 Fe O8 P2 -","- C20 H24 Fe O8 P2 -","- C80 H96 Fe4 O32 P8 -","4","0.5","","Carmichael, Duncan; Le Goff, Xavier F.; Muller, Eric","Studies of how redox chemistry influences the synthesis of transition metal phosphametallocenes: a convenient synthesis of 2,5-diester-substituted phosphametallocenes and 2,2′,5,5′-tetraester-substituted-1,1′-diphosphaferrocenes","New Journal of Chemistry","2010","34","7","1341","","10.1039/b9nj00440h","","","0.71069","MoKα","","0.0306","0.0264","","","0.0638","0.0654","","","","","","1.066","","","","has coordinates","180087","2020-10-21","18:00:00",""
"7104104","12.833","0.0012","20.43","0.002","12.3078","0.0014","90","","90","","90","","3226.8","0.6","173","2","173","2","","","","","","","","6","C c m 21","C 2c -2c","36","","","","- C39 H50 Cl Fe N2 Rh -","- C39 H50 Cl Fe N2 Rh -","- C156 H200 Cl4 Fe4 N8 Rh4 -","4","0.5","","Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens","A stable crystalline N-heterocyclic carbene with a 1,1'-ferrocenediyl backbone.","Chemical communications (Cambridge, England)","2008","34","1","98","100","10.1039/b813809e","","","0.71073","MoKα","","0.0465","0.0338","","","0.059","0.061","","","","","","0.849","","","","has coordinates","180144","2020-10-21","18:00:00",""
"7119012","13.9705","0.0006","34.3796","0.0016","8.1479","0.0003","90","","90","","90","","3913.4","0.3","150","","150","","","","","","","","synthesis as described","3","C c m 21","C 2c -2c","36","","","","- C55 H31 N3 -","- C55 H31 N3 -","- C220 H124 N12 -","4","0.5","","Helena Isla; Monika Srebro-Hooper; Marion Jean; Nicolas Vanthuyne; Thierry Roisnel; Jamie L. Lunkley; Gilles Muller; J. A. Gareth Williams; Jochen Autschbach; Jeanne Crassous","Conformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn^2+^ binding","Chem.Commun.","2016","52","","5932","","","","x-ray","1.54178","CuKα","","0.0527","0.047","","","0.1355","0.1428","","","","","","1.082","","","","has coordinates","301857","2025-08-21","22:47:32",""
"7217328","11.395","0.004","14.021","0.006","10.265","0.004","90","","90","","90","","1640","1.1","294","2","294","2","","","","","","","synthesis as described","5","C c m 21","C 2c -2c","36","","","","- C10 H10 Cl4 N6 Zn -","- C10 H10 Cl4 N6 Zn -","- C40 H40 Cl16 N24 Zn4 -","4","0.5","","Orvay, Francisca; Bauzá, Antonio; Barceló-Oliver, Miquel; García-Raso, Angel; Fiol, Joan J.; Costa, Antoni; Molins, Elies; Mata, Ignasi; Frontera, Antonio","Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion‒π interactions","CrystEngComm","2014","16","38","9043","","10.1039/C4CE01425A","","x-ray","0.71073","MoKα","","0.0582","0.042","","","0.087","0.0923","","","","","","0.996","","","","has coordinates","180504","2020-10-21","18:00:00",""
"7708088","7.7774","0.0008","25.294","0.003","16.4763","0.0017","90","","90","","90","","3241.2","0.6","298","2","298","2","","","","","","","","5","C c m 21","C 2c -2c","36","","","","- C36 H44 Cl2 N4 Ni -","- C36 H44 Cl2 N4 Ni -","- C144 H176 Cl8 N16 Ni4 -","4","0.5","","Habib, Ahsan Md.; Breedlove, Brian. K.; Goulven , Cosquer Goulven; Yamashita, Masahiro","Enhancement of the electrocatalytic abilities toward CO2 reduction by tethering redox-active metal complexes to the active site.","Dalton Transactions","2021","","","","","10.1039/D1DT02318G","","","0.71073","MoKα","","0.0714","0.053","","","0.1327","0.1428","","","","","","0.998","","","","has coordinates,has disorder","268131","2021-08-18","22:59:36",""
"9000308","10.386","","14.046","","8.975","","90","","90","","90","","1309.29","","","","","","","","","","","","","5","C c m 21","C 2c -2c","36","","","Pentagonite","- Ca H8 O15 Si4 V -","- Ca H8 O15 Si4 V -","- Ca4 H32 O60 Si16 V4 -","4","0.5","","Evans, H. T.","The crystal structures of cavansite and pentagonite","American Mineralogist","1973","58","","412","424","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:51:30",""
"9004127","13.27","","13.91","","9.73","","90","","90","","90","","1796.02","","","","","","","","","","","","","6","C c m 21","C 2c -2c","36","","","Caysichite-(Y)","- C3 H8.5 Ca1.5 O23 Si4 Y2.5 -","- C3 H7.5 Ca1.5 O23 Si4 Y2.5 -","- C12 H30 Ca6 O92 Si16 Y10 -","4","0.5","","Mellini, M.; Merlino, S.","Caysichite: A double crankshaft chain structure","The Canadian Mineralogist","1978","16","","81","88","","","","","","","","","","","","","","","","","","","","","","has coordinates","303136","2025-11-01","12:31:43",""
"9012389","7.15","","8.681","","10.535","","90","","90","","90","","653.898","","","","","","","","","","","","Synthetic","3","C c m 21","C 2c -2c","36","","","Polarite","- Bi Pb Pd2 -","- Bi Pb Pd2 -","- Bi8 Pb8 Pd16 -","8","1","","Mayer, H. W.; Bhatt, Y. C.; Schubert, K.","Kristallstrukturen von Pd2PbBi und Pd4PbBi3","Journal of the Less-Common Metals","1979","66","","1","9","10.1016/0022-5088(79)90189-9","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""
"9014622","10.376","","14.062","","8.984","","90","","90","","90","","1310.83","","","","","","","","","","","","Deccan basalts, Wagholi, India","5","C c m 21","C 2c -2c","36","","","Pentagonite","- Ca H8 O15 Si4 V -","- Ca H8 O15 Si4 V -","- Ca4 H32 O60 Si16 V4 -","4","0.5","","Ishida, N.; Kimata, M.; Nishida, N.; Hatta, T.; Shimizu, M.; Akasaka, T.","Polymorphic relation between cavanite and pentagonite: genetic implications of oxonium ion in cavansite","Journal of Mineralogical and Petrological Sciences","2009","104","","241","252","10.2465/jmps.070724b","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:51",""
"9014894","7.6199","","13.0265","","6.7374","","90","","90","","90","","668.759","","","","","","","","","","","","Synthetic","4","C c m 21","C 2c -2c","36","","","","- Ba O7 Si2 Zn2 -","- Ba O7 Si2 Zn2 -","- Ba4 O28 Si8 Zn8 -","4","0.5","","Lin, J. H.; Lu, G. X.; Du, J.; Su, M. Z.; Loong, C. K.; Richardson, J. W.","Phase transition and crystal structure of BaZn2Si2O7 Note: T = 350 C","Journal of Physics and Chemistry of Solids","1999","60","","975","983","10.1016/S0022-3697(99)00004-9","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""