# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-17T10:53:44+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 1 1 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
"1001022","7.8","0.003","13.011","0.004","5.546","0.002","90","","90","","98.6","0.02","556.5","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","DILANTHANUM DITITANIUM OXIDE","","- La2 O7 Ti2 -","- La2 O7 Ti2 -","- La8 O28 Ti8 -","4","2","","Gasperin, M","Dititanate de lanthane","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2129","2130","10.1107/S0567740875007005","","","","","","0.075","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1501776","4.819","0.001","9.239","0.002","10.384","0.002","90","","90","","97.16","0.05","458.72","0.17","293","2","293","2","","","","","","","","4","P 1 1 21","P 2c","4","chitin","","","- C8 H13 N O5 -","- C8 H13 N O5 -","- C16 H26 N2 O10 -","2","1","","Nishiyama, Yoshiharu; Noishiki, Yasutomo; Wada, Masahisa","X-ray Structure of Anhydrous β-Chitin at 1 Å Resolution","Macromolecules","2011","44","4","950","","10.1021/ma102240r","","","0.7293","synchrotron","","0.1431","0.0701","","","0.1723","0.2099","","","","","","0.983","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508508","4.819","0.001","9.239","0.002","10.384","0.002","90","","90","","97.16","0.05","458.72","0.17","293","2","293","2","","","","","","","","5","P 1 1 21","P 2c","4","","","","- C8 H10 D3 N O5 -","- C8 H10 D3 N O5 -","- C16 H20 D6 N2 O10 -","2","1","","Sawada, Daisuke; Nishiyama, Yoshiharu; Langan, Paul; Forsyth, V. Trevor; Kimura, Satoshi; Wada, Masahisa","Direct determination of the hydrogen bonding arrangement in anhydrous β-chitin by neutron fiber diffraction.","Biomacromolecules","2012","13","1","288","291","10.1021/bm201512t","","neutron","1.4558","neutron","","0.4685","0.2566","","","0.5303","0.6239","","","","","","2.8","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1521730","5.2723","","5.3026","","24.006","","90","","90","","90.59","","671.098","","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","Bi Sr3 Co O5.8","","- Bi Co O5.8 Sr3 -","- Bi Co O5.8 Sr3 -","- Bi4 Co4 O23.2 Sr12 -","4","2","","Pelloquin, D.; Hervieu, M.; Masset, A.C.; Maignan, A.; Michel, C.; Raveau, B.","A strontium-rich 2201-type cobaltite with a nonmodulated structure: Bi1-x Sr3+x Co O6-d","Journal of Solid State Chemistry","1999","148","","108","118","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1526210","11.3","","7.94","","8.46","","90","","90","","110.45","","711.211","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","Cs2 (Hg I4)","","- Cs2 Hg I4 -","- Cs2 Hg I4 -","- Cs4 Hg2 I8 -","2","1","","Pakhomov, V.I.; Fedorov, P.M.","Crystal structure of Cs2 Hg I4","Kristallografiya","1971","17","","942","946","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1526400","5.305","","6.551","","35.823","","90","","90","","90.62","","1244.89","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","P4 W20 O68","","- O68 P4 W20 -","- O68 P4 W20 -","- O68 P4 W20 -","1","0.5","","Roussel, P.; Labbe, P.; Leligny, H.; Groult, D.; Foury-Leylekian, P.; Pouget, J.P.","P4 W20 O68: a complex charge-density-wave modulated structure with an antiferroelectric-like lattice distortion","Physical Review, Serie 3. B - Condensed Matter (18,1978-)","2000","62","","176","187","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1527088","7.158","","7.172","","13.025","","90","","90","","105.26","","645.09","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","Sr2 (P6 O17)","","- O17 P6 Sr2 -","- O17 P6 Sr2 -","- O34 P12 Sr4 -","2","1","","Antsyshkina, A.S.; Porai-Koshits, M.A.; Minacheva, L.Kh.; Ivanova, V.G.; Lavrov, A.V.","Structure of crystals of strontium ultraphosphate Sr2 P6 O17","Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR))","1978","4","","448","454","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1529932","12.476","","13.962","","4.688","","90","","90","","93.616","","814.977","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","Ba4 Si6 O16","","- Ba4 O16 Si6 -","- Ba4 O16 Si6 -","- Ba8 O32 Si12 -","2","1","","Filipenko, O.S.; Pobedimskaya, E.A.; Ponomarev, V.I.; Belov, N.V.","Cristaline structure of synthetic barium silicate Ba4 Si6 O16 new band oxysilicic radical (Si6 O16)","Doklady Akademii Nauk SSSR","1971","196","","1337","1340","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1530215","7.285","","8.012","","8.444","","90","","90","","91.96","","492.566","","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","K Er (P O3)4","","- Er K O12 P4 -","- Er K O12 P4 -","- Er2 K2 O24 P8 -","2","1","","Krutik, V.M.; Pobedimskaya, E.A.; Pushcharovskii, D.Yu.; Belov, N.V.","Crystal structure of alpha-K Er (P O3)4","Doklady Akademii Nauk SSSR","1980","252","","607","610","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530455","9.25","","10.597","","10.797","","90","","90","","102.22","","1034.37","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","(N H4) In (S O4)2 (H2 O)4","","- H12 In N O12 S2 -","- H12 In N O12 S2 -","- H48 In4 N4 O48 S8 -","4","2","","Mukhtarova, N.N.; Belov, N.V.; Rastsvetaeva, R.K.; Ilyukhin, V.V.","The hydrogen-bond system in ammonium indium sulphate tetrahydrate N H4 In (S O4)2 (H2 O)4","Doklady Akademii Nauk SSSR","1979","244","","892","896","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530542","7.032","","8.705","","9.051","","90","","90","","100","","545.627","","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","Cs Tb (P O3)4","","- Cs O12 P4 Tb -","- Cs O12 P4 Tb -","- Cs2 O24 P8 Tb2 -","2","1","","Palkina, K.; Chibiskova, N.T.; Kuznetsova, V.G.; Maksimova, S.I.","Crystal structure of the compound Cs Tb (P O3)4","Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR))","1978","4","","1092","1095","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530596","6.671","","6.418","","8.65","","90","","90","","103.8","","359.655","","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","Na2 Zn (Si3 O8)","","- Na2 O8 Si3 Zn -","- Na2 O8 Si3 Zn -","- Na4 O16 Si6 Zn2 -","2","1","","Plakhov, G.F.; Belov, N.V.; Simonov, M.A.","The new form of the oxysilicate bond (Si3 O8) (infinitely large grids) in the crystal structure of Na2 Zn (Si3 O8)","Doklady Akademii Nauk SSSR","1974","215","","1109","1112","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530926","11.124","","11.63","","7.506","","90","","90","","105.03","","937.847","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","Rb4 (Sb F3)2 (N O3)4","","- F6 N4 O12 Rb4 Sb2 -","- F6 N4 O12 Rb4 Sb2 -","- F12 N8 O24 Rb8 Sb4 -","2","1","","Udovenko, A.A.; Volkova, L.M.; Davidovich, R.L.","Crystal structure of Rb3 Sb2 F6 (N O3)3 Rb N O3","Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR))","1979","5","","1706","1710","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1530927","9.559","","9.037","","7.429","","90","","90","","101.08","","629.789","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","(N H4)3 Sb F3 (N O3)3","","- F3 H12 N6 O9 Sb -","- F3 H12 N6 O9 Sb -","- F6 H24 N12 O18 Sb2 -","2","1","","Udovenko, A.A.; Volkova, L.M.; Sigula, N.I.; Davidovich, R.L.","Crystal structure of ammonium trinitratotrifluoroantimonate(III)","Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR))","1979","5","","1711","1715","","","","","","","","","","","","","","","","","","","","","","has coordinates","186592","2020-10-21","18:00:00",""
"1534214","6.965","","6.964","","17.65","","90","","90","","90","","856.1","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","Ba (U O2)2 (P O4)2 (H2 O)5.78","","- Ba H11.56 O17.78 P2 U2 -","- Ba O17.78 P2 U2 -","- Ba2 O35.56 P4 U4 -","2","1","","Barinova, A.V.; Rastsvetaeva, R.K.; Sidorenko, G.A.; Chukanov, N.V.; Pasero, M.; Pushcharovskii, D.Yu.; Merlino, S.","The crystal structure of meta-uranocircite Ba (U O2)2 (P O4)2 (H2 O)6","Doklady Akad. Nauk","2003","389","","203","206","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1535844","16.99","","27.719","","6.493","","90","","90","","79.74","","3008.96","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","K2 (Sb F5)","","- F5 K2 Sb -","- F5 K2 Sb -","- F110 K44 Sb22 -","22","11","","Udovenko, A.A.; Eiberman, M.F.; Davidovich, R.L.","X-ray investigation of sequential phase transitions in potassium pentafluoroantimonate(III) over a temperature range 323-98 K. II.Crystal structure.","Kristallografiya","1992","37","","735","752","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536332","9.526","","9.506","","6.922","","90","","90","","119.99","","542.893","","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","Ca4 (Ca5.94 (O H)1.2 O0.5 Cl0.32) (Si O4)2 (S O4)2 (Si0.5 S0.5 O4)2","","- Ca9.94 O25.2 S3 Si3 -","- Ca9.94 O25.2 S3 Si3 -","- Ca9.94 O25.2 S3 Si3 -","1","0.5","","Organova, N.I.; Rastsvetaeva, R.K.; Kuz'mina, O.V.; Fin'ko, V.I.; Arapova, G.A.; Litsarev, M.A.","Crystal structure of low-symmetry ellestadite in comparison with other apatitelike structures.","Kristallografiya","1994","39","","278","282","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1541721","14.62","","10.82","","5.56","","90","","90","","111.7","","817.198","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","(N2 H6)2 Nb O F7","","- F7 H12 N4 Nb O -","- F7 H12 N4 Nb O -","- F28 H48 N16 Nb4 O4 -","4","2","","Pakhomov, V.I.; Kaidalova, T.A.; Il'in, E.G.; Buslaev, Yu.A.","Structure of the Hydrazonium Oxoheptafluoroniobate Complex","Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR))","1975","1","","37","42","","","","","","","","","","","","","","","","","","","","","","has coordinates","203633","2020-10-21","18:00:00",""
"1542384","9.7832","0.0007","24.3518","0.0014","27.7523","0.0019","90","","90","","90","","6611.7","0.8","173","2","173","2","","","","","","","","3","P 1 1 21","P 2c","4","","","","- C35 H46 O6 -","- C35 H46 O6 -","- C280 H368 O48 -","8","4","","Cao, Jia-Qing; Huang, Xiao-Jun; Li, Yu-Ting; Wang, Ying; Wang, Lei; Jiang, Ren-Wang; Ye, Wen-Cai","Callistrilones A and B, Triketone-Phloroglucinol-Monoterpene Hybrids with a New Skeleton from Callistemon rigidus.","Organic letters","2016","18","1","120","123","10.1021/acs.orglett.5b03360","","","1.54184","CuKα","","0.0835","0.0671","","","0.1606","0.1761","","","","","","1.035","","","","has coordinates","175744","2020-10-21","18:00:00",""
"2002292","3.767","","5.073","","3.749","","90","","90","","101.5","","70.2","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","Vopper niobium oxide (0.5/1.5/3.7)","","- Cu0.5 Nb1.5 O3.7 -","- Cu0.5 Nb1.5 O3.7 -","- Cu0.5 Nb1.5 O3.7 -","1","0.5","","Schweizer, M; Mueller-Buschbaum, Hk","Zur Kenntnis einer neuen ternaeren Phase Cu0.5 Nb1.5 O3.7","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986)","1979","34","","774","776","","","","","","","0.09","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2002553","9.2129","0.0024","9.2129","0.0031","8.8212","0.0014","90","","90","","120.01","0.02","648.3","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","Tribarium diiron(III) digallium dialuminium oxide","","- Al2 Ba3 Fe2 Ga2 O12 -","- Al1.9998 Ba3 Fe2.0001 Ga2.0001 O12 -","- Al3.9996 Ba6 Fe4.0002 Ga4.0002 O24 -","2","1","","Rath, M; Mueller-Buschbaum, Hk","Ein neues Oxometallat mit aufgefuellter Tridymitstruktur: Ba3 Fe2 Ga2 Al2 O12","Journal of Alloys Compd.","1992","189","","L15","L17","10.1016/0925-8388(92)90032-5","","","","","","0.059","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2012071","7.8249","0.0008","7.493","0.0007","16.9248","0.0017","90","","90","","105.041","0.011","958.34","0.17","298","","298","","","","","","","","","3","P 1 1 21","P 2c","4","","strontium magnesium tetrafluoride","","- F4 Mg Sr -","- F4 Mg Sr -","- F48 Mg12 Sr12 -","12","6","BR1328","Ishizawa, Nobuo; Suda, Katsumi; Etschmann, Barbara E.; Oya, Takashi; Kodama, Nobuhiro","Monoclinic superstructure of SrMgF~4~ with perovskite-type slabs","Acta Crystallographica Section C","2001","57","7","784","786","10.1107/S0108270101006667","","","0.71073","MoKα","","0.048","0.044","","0.039","","0.037","","","3.203","","","3.144","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2012413","5.08","0.0002","5.0748","0.0002","8.3009","0.0003","90","","90","","119.625","0.0002","186.023","0.012","473","","473","","","","","","","","","3","P 1 1 21","P 2c","4","","aluminium phosphate","","- Al O4 P -","- Al O4 P -","- Al2 O8 P2 -","2","1","BR1343","Graetsch, Heribert A.","Monoclinic AlPO~4~ tridymite at 473 and 463K from X-ray powder data","Acta Crystallographica Section C","2002","58","1","i18","i20","10.1107/S0108270101015773","","","1.54056","CuKα","","","","","","","","","","1.36","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2012414","5.0803","0.0002","5.0703","0.0002","8.2992","0.0003","90","","90","","119.604","0.0003","185.87","0.012","463","","473","","","","","","","","","3","P 1 1 21","P 2c","4","","aluminium phosphate","","- Al O4 P -","- Al O4 P -","- Al2 O8 P2 -","2","1","BR1343","Graetsch, Heribert A.","Monoclinic AlPO~4~ tridymite at 473 and 463K from X-ray powder data","Acta Crystallographica Section C","2002","58","1","i18","i20","10.1107/S0108270101015773","","","1.54056","CuKα","","","","","","","","","","1.38","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2100871","7.29","0.003","14.817","0.007","18.52","0.004","90","","90","","90.35","0.05","2000.4","1.3","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","","","- C46 H66 O8 -","- C46 H66 O8 -","- C92 H132 O16 -","2","1","GE0311","Kálmán, A.; Argay, G.; Zivanov-Stakić, D.; Vladimirov, S.; Ribár, B.","Novel observations on the `main-part' isostructuralism exhibited by various steroid molecules: structures of 5-androstene-3β,17β-diol monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin","Acta Crystallographica Section B","1992","48","6","812","819","10.1107/S010876819200449X","","","1.54184","Cu","","","","","","","","","","","","","","","","","has coordinates","205902","2020-10-21","18:00:00",""
"2101288","12.88","0.004","13.916","0.003","15.059","0.001","90","","90","","90.13","","2699.1","1","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","","","- C5 H30 Bi2 Cl11 N5 -","- C5 Bi2 Cl11 N5 -","- C20 Bi8 Cl44 N20 -","4","2","PA9295","Carpentier, P.; Lefebvre, J.; Jakubas, R.","Structure of pentakis(methylammonium) undecachlorodibismuthate(III), [NH~3~(CH~3~)]~5~Bi~2~Cl~11~, at 130 K and mechanism of the phase transitions","Acta Crystallographica Section B","1995","51","2","167","174","10.1107/S0108768194001564","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","205903","2020-10-21","18:00:00",""
"2102193","10.356","0.004","10.35","0.002","10.353","0.006","90","","90","","90.04","0.03","1109.7","0.8","121","","","","","","","","","","","4","P 1 1 21","P 2c","4","","","","- Cd2 O12 S3 Tl2 -","- Cd2 O12 S3 Tl2 -","- Cd8 O48 S12 Tl8 -","4","2","NA0103","Guelylah, A.; Madariaga, G.; Morgenroth, W.; Aroyo, M. I.; Breczewski, T.; Bocanegra, E. H.","X-ray structure determination of the monoclinic (121K) and orthorhombic (85K) phases of langbeinite-type dithallium dicadmium sulfate","Acta Crystallographica Section B","2000","56","6","921","935","10.1107/S0108768100009514","","x-ray","0.5502","Synchrotron","","0.0442","0.0442","","0.0639","","0.0639","","","13.78","","","13.78","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103645","10.069","0.0008","20.136","0.002","10.0329","0.0004","90","","90","","90.01","0.01","2034.2","0.3","177","","","","","","","","","","","4","P 1 1 21","P 2c","4","","","","- Be3 F12 K2 Mn2 -","- Be3 F12 K2 Mn2 -","- Be24 F96 K16 Mn16 -","8","4","CK0001","Guelylah, A.; Madariaga, G.; Petricek, V.; Breczewski, T.; Aroyo, M. I.; Bocanegra, E. H.","X-ray diffraction study of the phase transition of K~2~Mn~2~(BeF~4~)~3~: a new type of low-temperature structure for langbeinites","Acta Crystallographica Section B","2001","57","3","221","230","10.1107/S0108768100019960","","","0.71073","MoKα","","0.119","0.064","","0.056","","0.055","","","3.26","3.26","3.26","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2104401","8.1883","0.0004","10.6394","0.0005","20.4761","0.001","90","","90","","99.37","0.002","1760.05","0.15","300","2","150","2","","","","","","","","4","P 1 1 21","P 2c","4","Benzocaine","ethyl 4-aminobenzoate","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C72 H88 N8 O16 -","8","4","SO5027","Chan, Eric J.; Rae, A. David; Welberry, T. Richard","On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II)","Acta Crystallographica Section B","2009","65","4","509","515","10.1107/S0108768109018898","","","0.71069","MoKα","","0.115","0.065","","","0.091","0.098","","","","","","2.103","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106718","6.708","","6.92","","12.681","","90","","90","","91.85","","588.337","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","Na3 (As O3 S) (H2 O)7","","- As H14 Na3 O10 S -","- As H14 Na3 O10 S -","- As2 H28 Na6 O20 S2 -","2","1","","Palazzi, M.","Structure christalline de Na3 As O3 (H2 O)7","Acta Crystallographica B (24,1968-38,1982)","1976","32","","516","520","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106991","7.697","","13.385","","5.502","","90","","90","","98.34","","560.845","","","","","","","","","","","","","3","P 1 1 21","P 2c","4","","Ca2 (Nb2 O7)","","- Ca2 Nb2 O7 -","- Ca2 Nb2 O7 -","- Ca8 Nb8 O28 -","4","2","","Ishizawa, N.; Kimura, M.; Iwai, S.I.; Marumo, F.; Kawamura, T.","Compounds with perovskite-type slabs. III. The structure of a monoclinic modification of Ca2 Nb2 O7","Acta Crystallographica B (24,1968-38,1982)","1980","36","","763","766","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2224854","14.7557","0.0005","7.4627","0.0002","9.0348","0.0003","90","","90","","90","0.002","994.89","0.05","296","2","296","2","","","","","","","","6","P 1 1 21","P 2c","4","","tristrontium trialuminium tridecasilicon henicosanitride dioxide","","- Al6 Eu0.18 N42 O4 Si26 Sr5.82 -","- Al6 Eu0.188 N42 O4 Si26 Sr5.812 -","- Al6 Eu0.188 N42 O4 Si26 Sr5.812 -","1","0.5","BR2134","Ishizawa, Nobuo; Kamoshita, Minami; Fukuda, Koichiro; Shioi, Kousuke; Hirosaki, Naoto","Sr~3~(Al~3+<i>x~</i>Si~13{-~<i>x</i>})(N~21{-~<i>x</i>}O~2+<i>x~</i>):Eu^2+^ (<i>x</i> σim 0): a monoclinic modification of Sr-sialon","Acta Crystallographica Section E","2010","66","2","i14","","10.1107/S1600536810003223","","","0.71073","MoKα","","0.0577","0.0448","","","0.0982","0.1051","","","","","","1.067","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2237725","7.6747","0.0001","13.0025","0.0002","5.464","0.0001","90","","90","","98.5165","0.0005","539.242","0.015","293","","293","","","","","","","","","3","P 1 1 21","P 2c","4","","Dineodymium(III) dititanium(IV) heptaoxide","","- Nd2 O7 Ti2 -","- Nd2 O7 Ti2 -","- Nd8 O28 Ti8 -","4","2","WM2720","Ishizawa, Nobuo; Ninomiya, Keisuke; Sakakura, Terutoshi; Wang, Jun","Redetermination of Nd~2~Ti~2~O~7~: a non-centrosymmetric structure with perovskite-type slabs","Acta Crystallographica Section E","2013","69","4","i19","","10.1107/S1600536813005497","","","0.71069","MoKα","","0.0268","0.0244","","","0.0268","0.0272","","","","","","1.37","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"4085479","9.9844","0.0002","11.9608","0.0002","18.0342","0.0003","90","","90","","77.3145","0.0008","2101.1","0.07","150","","150","","","","","","","","","6","P 1 1 21","P 2c","4","","Compound 5","","- C51 H46 Cl O P2 Rh -","- C51 H46 Cl O P2 Rh -","- C102 H92 Cl2 O2 P4 Rh2 -","2","1","","Ren, Peng; Pike, Sebastian D.; Pernik, Indrek; Weller, Andrew S.; Willis, Michael C.","Rh‒POP Pincer Xantphos Complexes for C‒S and C‒H Activation. Implications for Carbothiolation Catalysis","Organometallics","2015","34","4","711","","10.1021/om500984y","","","0.71073","MoKα","","0.0568","0.0474","","0.1247","0.1193","0.1247","","","","","","0.9513","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4101827","15.674","0.002","18.118","0.002","11.5857","0.0014","90","","90","","90","","3290.1","0.7","100","2","100","2","","","","","","","","5","P 1 1 21","P 2c","4","","","","- C46 H30 N6 O8 Zn2 -","- C46 H30 N6 O8 Zn2 -","- C92 H60 N12 O16 Zn4 -","2","1","","Omar K. Farha; Christos D. Malliakas; Mercouri G. Kanatzidis; Joseph T. Hupp","Control over Catenation in Metal-Organic Frameworks via Rational Design of the Organic Building Block","Journal of the American Chemical Society","2010","132","","950","952","10.1021/ja909519e","","","0.41328","","","0.159","0.1391","","","0.3553","0.3832","","","","","","1.196","","","","has coordinates","178764","2020-10-21","18:00:00",""
"4114994","7.784","0.008","8.201","0.008","10.38","0.01","90","","90","","96.55","0.05","658.3","1.1","293","2","293","2","","","","","","","","3","P 1 1 21","P 2c","4","cellulose","","","- C12 H14 O10 -","- C12 H14 O10 -","- C24 H28 O20 -","2","1","","Yoshiharu Nishiyama; Paul Langan; Henri Chanzy","Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction","Journal of the American Chemical Society","2002","124","","9074","9082","10.1021/ja0257319","","","0.7208","","","0.191","0.1857","","","0.4182","0.4242","","","","","","3.999","","","","has coordinates","178920","2020-10-21","18:00:00",""
"4114995","7.784","0.008","8.201","0.008","10.38","0.01","90","","90","","96.55","0.05","658.3","1.1","293","2","293","2","","","","","","","","4","P 1 1 21","P 2c","4","","","","- C12 H14 D10 O6 -","- C12 H14 D6 O10 -","- C24 H28 D12 O20 -","2","1","","Yoshiharu Nishiyama; Paul Langan; Henri Chanzy","Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction","Journal of the American Chemical Society","2002","124","","9074","9082","10.1021/ja0257319","","","1.3058","","","0.2664","0.2095","","","0.417","0.4272","","","","","","1.332","","","","has coordinates","178920","2020-10-21","18:00:00",""
"4311829","9.4993","0.0009","5.0445","0.0005","29.1309","0.0023","90","","90","","91.946","0.007","1395.1","0.2","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","","","- C12 O7 P2 Zn -","- C12 O7 P2 Zn -","- C48 O28 P8 Zn4 -","4","2","","M. Mar Gómez-Alcántara; Aurelio Cabeza; María Martínez-Lara; Miguel A. G. Aranda; Rafael Suau; Nattamai Bhuvanesh; Abraham Clearfield","Synthesis and Characterization of a New Bisphosphonic Acid and Several Metal Hybrids Derivatives","Inorganic Chemistry","2004","43","","5283","5293","10.1021/ic049453l","powder diffraction","x-ray","1.5405","Kα~1~","","","","","","","","0.10155","","4.85","","","","","","","has coordinates","179157","2020-10-21","18:00:00",""
"4312792","24.385","0.004","14.82","0.004","46.175","0.003","90","","90","","90","","16687","5","193.2","","193.2","","","","","","","","","5","P 1 1 21","P 2c","4","","","","- C84 H84 Au2 F12 P10 -","- C84 H84 Au2 F12 P10 -","- C672 H672 Au16 F96 P80 -","8","4","","Christopher J. Blake; Vernon C. Cook; Max A. Keniry; Heather J. Kitto; A. David Rae; Gerhard F. Swiegers; Anthony C. Willis; Johann Zank; S. Bruce Wild","Diastereoselectivity and Molecular Recognition in the Self-Assembly of Double-Stranded Dinuclear Metal Complexes of the Type [M2{(R*,S*)-tetraphos}2](PF6)2 (M = Ag and Au)","Inorganic Chemistry","2003","42","","8709","8715","10.1021/ic0348704","","","1.5418","CuKα","","","0.085","","","","0.118","","","","","","1.75","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4328620","15.9638","0.0007","16.1658","0.0007","21.4127","0.0007","90","","90","","90.424","0.004","5525.8","0.4","120","0.1","120","0.1","","","","","","","","6","P 1 1 21","P 2c","4","","","","- C160 H76 Cd2 I2 N12 S8 -","- C160 H76 Cd2 I2 N12 S8 -","- C320 H152 Cd4 I4 N24 S16 -","2","1","","Dmitri V. Konarev; Salavat S. Khasanov; Akihiro Otsuka; Hideki Yamochi; Gunzi Saito; Rimma N. Lyubovskaya","Effect of the Cooling Rate on Dimerization of C60.- in Fullerene Salt (DMI+)2.(C60.-).{Cd(Et2NCS2)2I-}","Inorganic Chemistry","2012","51","","3420","3426","10.1021/ic201732t","","","0.7107","MoKα","","0.0877","0.0713","","","0.182","0.1939","","","","","","1.112","","","","has coordinates","179389","2020-10-21","18:00:00",""
"4346258","10.6699","0.0006","35.774","0.003","13.2056","0.0009","90","","90","","90","","5040.6","0.6","150","2","150","2","","","","","","","","6","P 1 1 21","P 2c","4","","","","- C104 H66 Mn4 N4 O12 S4 -","- C104 H66 Mn4 N4 O12 S4 -","- C208 H132 Mn8 N8 O24 S8 -","2","1","","Ashok Kumar, Chowan; Nagarajaprakash, R.; Ramakrishna, Buthanapalli; Manimaran, Bala","Self-assembly of Thiolato-Bridged Manganese(I)-Based Metallarectangles: One-pot Synthesis and Structural Characterization.","Inorganic chemistry","2015","54","17","8406","8414","10.1021/acs.inorgchem.5b01118","","","0.71073","MoKα","","0.16","0.143","","","0.3701","0.3963","","","","","","1.365","","","","has coordinates,has disorder","231694","2020-10-21","18:00:00",""
"4513375","14.55","0.17","5.47","0.08","17.4","0.2","90","","90","","89","1.2","1385","3","300","","300","","","","","","","","","4","P 1 1 21","P 2c","4","","","","- Ba Mo2 O9 Te -","- Ba Mo2 O9 Te -","- Ba8 Mo16 O72 Te8 -","8","4","","Yu, Dehong; Sun, Dehui; Avdeev, Maxim; Wu, Qian; Tian, Xiangxin; Gu, Qinfen; Tao, Xutang","New High-Pressure Polymorph of the Nonlinear Optical Crystal BaTeMo2O9","Crystal Growth & Design","2015","15","7","3110","","10.1021/acs.cgd.5b00421","powder diffraction","","0.6205","","","","","","","","","","","89.76","","","","","","","has coordinates","140962","2020-10-21","18:00:00",""
"7231797","3.8347","0.0009","7.258","0.0003","16.5477","0.0002","90","","90","","93.41","0.008","459.74","0.11","298","","298","","","","","","","","","5","P 1 1 21","P 2c","4","catena-dibromo-bis(3-cyanopyridine)manganat","catena-dibromo-(3-cyanopyridine)manganat","","- C6 H4 Br2 Mn N2 -","- C6 H4 Br2 Mn N2 -","- C12 H8 Br4 Mn2 N4 -","2","1","","Heine, Miriam; Fink, Lothar; Schmidt, Martin U.","3-Cyanopyridine as a bridging and terminal ligand in coordination polymers","CrystEngComm","2018","20","46","7556","","10.1039/C8CE01568F","powder diffraction","","1.5406","CuKα~1~","","","","","","","","","0.00944","1.266","","","","","","","has coordinates","287932","2023-12-01","13:55:21",""
"7237906","8.4941","0.0003","11.0389","0.0006","17.5977","0.0004","90","","90","","90.1","0.01","1650.05","0.11","149.9","0.2","149.9","0.2","","","","","","","","5","P 1 1 21","P 2c","4","","","","- C8 H20 Cl5 N2 Sb -","- C8 H20 Cl5 N2 Sb -","- C32 H80 Cl20 N8 Sb4 -","4","2","","Ksiądzyna, Martyna; Gągor, Anna; Piecha-Bisiorek, Anna; Ciżman, Agnieszka; Medycki, Wojciech; Jakubas, Ryszard","Exploring a hybrid ferroelectric with a 1-D perovskite-like structure: bis(pyrrolidinium) pentachloroantimonate(iii)","Journal of Materials Chemistry C","2019","7","33","10360","","10.1039/C9TC02849H","","x-ray","0.71073","MoKα","","0.0202","0.0199","","","0.0359","0.0362","","","","","","0.832","","","","has coordinates","238738","2020-10-21","18:00:00",""
"8103880","9.632","","19.226","","6.765","","90","","90","","119.94","","1085.59","","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","Ca9.97 (P O4)6 Cl1.94","","- Ca9.97 Cl1.94 O24 P6 -","- Ca9.954 Cl1.94 O24 P6 -","- Ca19.908 Cl3.88 O48 P12 -","2","1","","Bauer, M.; Klee, W.E.","Induced ferrielectricity in chlorapatite","Zeitschrift fuer Kristallographie (149,1979-)","1993","206","","15","24","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"8103889","6.69","","7.39","","22.76999","","90","","90","","123.49","","938.837","","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","Ca2.25 (Si3 O7.5 (O H)1.5) (H2 O)","","- Ca2.25 H3.5 O10 Si3 -","- Ca2.25 O10 Si3 -","- Ca9 O40 Si12 -","4","2","","Hamid, S.A.","The crystal structure of the 11Angs. natural tobermorite Ca2.25 (Si3 O7.5 (O H)1.5) (H2 O)","Zeitschrift fuer Kristallographie (149,1979-)","1981","154","","189","198","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9008430","9.5804","","9.5901","","6.9802","","90","","90","","120.079","","554.957","","","","","","","","","","","","the Kipawa syenite gneiss complex","6","P 1 1 21","P 2c","4","","","Britholite-(Ce)","- Ca2.15 Ce2.85 F0.84 H O12.16 Si3 -","- Ca2.15 Ce2.85 F0.84 H0.16 O12.16 Si3 -","- Ca4.3 Ce5.7 F1.68 H0.32 O24.32 Si6 -","2","1","","Noe D C; Hughes J M; Mariano A N; Drexler J W; Kato A","The crystal structure of monoclinic britholite-(Ce) and britholite-(Y) Note: unannealed sample","Zeitschrift fur Kristallographie","1993","206","","233","246","10.1524/zkri.1993.206.Part-2.233","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9008431","9.4932","","9.4985","","6.9371","","90","","90","","120.038","","541.514","","","","","","","","","","","","the Kipawa syenite gneiss complex","6","P 1 1 21","P 2c","4","","","Britholite-(Ce)","- Ca2.43 Ce2.57 F0.8 H O12.1 Si3 -","- Ca2.43 Ce2.57 F0.8 H0.1 O12.1 Si3 -","- Ca4.86 Ce5.14 F1.6 H0.2 O24.2 Si6 -","2","1","","Noe D C; Hughes J M; Mariano A N; Drexler J W; Kato A","The crystal structure of monoclinic britholite-(Ce) and britholite-(Y) Note: annealed sample","Zeitschrift fur Kristallographie","1993","206","","233","246","10.1524/zkri.1993.206.Part-2.233","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9008432","9.4216","","9.4138","","6.7639","","90","","90","","120.028","","519.389","","","","","","","","","","","","","7","P 1 1 21","P 2c","4","","","Britholite-(Y)","- Ca0.2 F0.93 H Lu0.32 O12.07 Si3 Y4.48 -","- Ca0.2 F0.93 H0.07 Lu0.32 O12.07 Si3 Y4.48 -","- Ca0.4 F1.86 H0.14 Lu0.64 O24.14 Si6 Y8.96 -","2","1","","Noe D C; Hughes J M; Mariano A N; Drexler J W; Kato A","The crystal structure of monoclinic britholite-(Ce) and britholite-(Y) Note: unannealed sample Locality: Suishoyama, Japan","Zeitschrift fur Kristallographie","1993","206","","233","246","10.1524/zkri.1993.206.Part-2.233","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9008433","9.3619","","9.3636","","6.7306","","90","","90","","120.012","","510.903","","","","","","","","","","","","","7","P 1 1 21","P 2c","4","","","Britholite-(Y)","- Ca0.23 F0.93 H Lu0.14 O12.07 Si3 Y4.63 -","- Ca0.23 F0.93 H0.07 Lu0.14 O12.07 Si3 Y4.63 -","- Ca0.46 F1.86 H0.14 Lu0.28 O24.14 Si6 Y9.26 -","2","1","","Noe D C; Hughes J M; Mariano A N; Drexler J W; Kato A","The crystal structure of monoclinic britholite-(Ce) and britholite-(Y) Note: annealed sample Locality: Suishoyama, Japan","Zeitschrift fur Kristallographie","1993","206","","233","246","10.1524/zkri.1993.206.Part-2.233","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9009379","9.678","","9.682","","7.1631","","90","","90","","120.04","","581.041","","","","","","","","","","","","Synthetic","5","P 1 1 21","P 2c","4","","","Britholite-(La)","- F0.45 La4.277 Na0.723 O12.55 Si3 -","- F0.45 La4.277 Na0.723 O12.55 Si3 -","- F0.9 La8.554 Na1.446 O25.1 Si6 -","2","1","","Hughes, J. M.; Mariano, A. N.; Drexler, J. W.","Crystal structures of synthetic Na-REE-Si oxyapatites, synthetic monoclinic britholite Locality: synthetic","Neues Jahrbuch fur Mineralogie, Monatshefte","1992","1992","","311","319","","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:31",""
"9009380","9.41","","9.413","","6.874","","90","","90","","120.01","","527.247","","","","","","","","","","","","Synthetic","5","P 1 1 21","P 2c","4","","","Britholite-(Gd)","- F0.19 Gd4.405 Na0.595 O12.81 Si3 -","- F0.19 Gd4.405 Na0.595 O12.81 Si3 -","- F0.38 Gd8.81 Na1.19 O25.62 Si6 -","2","1","","Hughes, J. M.; Mariano, A. N.; Drexler, J. W.","Crystal structures of synthetic Na-REE-Si oxyapatites, synthetic monoclinic britholite Locality: synthetic","Neues Jahrbuch fur Mineralogie, Monatshefte","1992","1992","","311","319","","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:31",""
"9010480","9.9897","","9.9622","","24.979","","90","","90","","119.788","","2157.43","","","","","","","","","","","","Synthetic","4","P 1 1 21","P 2c","4","","","Nepheline","- Al Na0.981 O4 Si -","- Al Na0.98125 O4 Si -","- Al24 Na23.55 O96 Si24 -","24","12","","Vulic, P.; Kahlenberg, V.; Konzett, J.","On the existence of a Na-deficient monoclinic trinepheline with composition Na7.85Al7.85Si8.15O32","American Mineralogist","2008","93","","1072","1079","10.2138/am.2008.2702","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:45",""
"9011368","10.412","","10.414","","6.291","","90","","90","","119.8","","591.935","","","","","","","","","","","","Nlende, Kribi, Cameroon","6","P 1 1 21","P 2c","4","","","Remondite-(Ce)","- C5 Ca1.16 Ce1.2 Na3.4 O15 Sr0.24 -","- C5 Ca1.16 Ce1.2 Na3.4 O15 Sr0.24 -","- C10 Ca2.32 Ce2.4 Na6.8 O30 Sr0.48 -","2","1","","Ginderow, D.","Structure de Na3M3(CO3)5 (M = Terre Rare, Ca Na Sr), rattache a la burbankite","Acta Crystallographica, Section C","1989","45","","185","187","10.1107/S0108270188009898","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011934","9.187","","5.279","","6.707","","90","","90","","89.98","","325.277","","","","","","","","","","","","","5","P 1 1 21","P 2c","4","","","Crawfordite","- C Na3 O7 P Sr -","- C Na3 O7 P Sr -","- C2 Na6 O14 P2 Sr2 -","2","1","","Sokolova, E. V.; Khomyakov, A. P.","Crystal structure of a new mineral Na3SePO4CO3 from bredleyite group","Doklady Akademii Nauk SSSR","1992","322","","531","535","","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""
"9017227","6.02","","13.99","","15.42","","90","","90","","90.01","","1298.67","","","","","","","","","","","","","4","P 1 1 21","P 2c","4","","","Parnauite","- As Cu4.5 O15.25 S0.5 -","- As Cu4.5 O15.25 S0.5 -","- As4 Cu18 O61 S2 -","4","2","","Mills, S. J.; Kampf, A. R.; McDonald, A. M.; Bindi, L.; Christy, A. G.; Kolitsch, U.; Favreau, G.","The crystal structure of parnauite: a copper arsenate-sulphate with translational disorder of structural rods Note: theoretical data","European Journal of Mineralogy","2013","25","","693","704","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""