# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-18T02:03:22+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P c a n' 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
"1526222","5.762","","14.988","","5.246","","90","","90","","90","","453.049","","","","","","","","","","","","","6","P c a n","-P 2n 2c","60","","(Ca0.89 Ce0.11) (Nb1.3 Ti0.7) O5 (O0.41 (O H)0.59)","","- Ca0.89 Ce0.11 H0.59 Nb1.3 O6 Ti0.7 -","- Ca0.89 Ce0.11 Nb1.3 O6 Ti0.7 -","- Ca3.56 Ce0.44 Nb5.2 O24 Ti2.8 -","4","0.5","","Gurbanova, O.A.; Smolin, A.S.; Rastsvetaeva, R.K.; Kashaev, A.A.","Refined crystal structure of TR-fersmite (TR = Ce)","Kristallografiya","2001","46","","234","235","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527258","11.9286","","6.9705","","6.1638","","90","","90","","90","","512.51","","","","","","","","","","","","","3","P c a n","-P 2n 2c","60","","Rb (Cu Cl3)","","- Cl3 Cu Rb -","- Cl3 Cu Rb -","- Cl12 Cu4 Rb4 -","4","0.5","","Crama, W.J.","The cooperative Jahn-Teller distorted structure of Rb Cu Cl3","Journal of Solid State Chemistry","1981","39","","168","172","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1529544","5.718","","14.91","","5.221","","90","","90","","90","","445.118","","","","","","","","","","","","","5","P c a n","-P 2n 2c","60","","(Ca.8667 La.1333) (Nb.907 Ti.093)2 O6","","- Ca0.8667 La0.1333 Nb1.814 O6 Ti0.186 -","- Ca0.8667 La0.1333 Nb1.814 O6 Ti0.186 -","- Ca3.4668 La0.5332 Nb7.256 O24 Ti0.744 -","4","0.5","","Aleksandrov, V.B.","The crystal structure of Fersmite","Doklady Akademii Nauk SSSR","1960","132","","669","679","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1536760","11.318","","6.899","","10.645","","90","","90","","90","","831.192","","","","","","","","","","","","","5","P c a n","-P 2n 2c","60","","K2 Mn2 (P2 O7) F2","","- F2 K2 Mn2 O7 P2 -","- F2 K2 Mn2 O7 P2 -","- F8 K8 Mn8 O28 P8 -","4","0.5","","Yakubovich, O.V.; Mel'nikov, O.K.","Crystal structure of K2Mn2(P2O7)F2.Crystal chemistry of diorthophosphates of Fe and Mn.","Kristallografiya","1991","36","","334","341","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2002359","5.0545","0.0028","8.7688","0.0019","14.3041","0.0034","90","","90","","90","","634","","","","","","","","","","","","","3","P c a n","-P 2n 2c","60","","Tetranickel diniobate - II","","- Nb2 Ni4 O9 -","- Nb2 Ni4 O9 -","- Nb8 Ni16 O36 -","4","0.5","","Wichmann, R; Mueller-Buschbaum, Hk","Eine neue Kristallstruktur des Nickel-oxoniobats: II-Ni4 Nb2 O9","Zeitschrift fuer Anorganische und Allgemeine Chemie","1986","539","","203","210","10.1002/zaac.19865390821","","","","","","0.077","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2003230","11.321","0.003","10.782","0.002","17.916","0.004","90","","90","","90","","2186.9","0.9","293","","293","","","","","","","","synthesised by the authors","3","P c a n","-P 2n 2c","60","o-phenylenedioxy-bis(dimethyl-4-oxahexanoic acid)","6,6'-o-phenylenedioxybis(2,2-dimethyl-4-oxahexanoic acid)","","- C20 H30 O8 -","- C20 H30 O8 -","- C80 H120 O32 -","4","0.5","AB1215","Ferguson, G.; Gallagher, J. F.; McAlees, A. J.","Ligands for Application in Coordination Chemistry: Three Dicarboxylic Acids","Acta Crystallographica Section C","1995","51","3","454","458","10.1107/S0108270194010000","","","0.71067","MolybdenumKα","","0.107","0.071","","0.088","0.082","","","","","2.04","2.04","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2105793","7.1474","0.0003","19.7761","0.0004","23.2542","0.0005","90","","90","","90","","3286.93","0.17","405","","405","","","","","","","","","4","P c a n","-P 2n 2c","60","K9 S8 O32 H7","","","- H7 K9 O32 S8 -","- H7 K9.5688 O32 S8 -","- H28 K38.2752 O128 S32 -","4","0.5","BP5061","Makarova, Irina; Grebenev, Vadim; Dmitricheva, Elena; Dolbinina, Valentina; Chernyshov, Dmitry","<i>M~m~</i>H~<i>n~</i>(<i>X</i>O~4~)~(<i>m~+{ıt n</i>)/2} crystals: structure, phase transitions, hydrogen bonds, conductivity. I. K~9~H~7~(SO~4~)~8~·H~2~O crystals ‒ a new representative of the family of solid acid conductors","Acta Crystallographica Section B","2014","70","2","218","226","10.1107/S2052520613029892","","","0.696","synchrotron","","0.0385","0.0385","","","0.048","0.048","","","","","","4.69","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2222360","7.5907","0.0003","24.0254","0.001","28.5284","0.0014","90","","90","","90","","5202.7","0.4","298","2","298","2","","","","","","","","5","P c a n","-P 2n 2c","60","","(2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>S</i>)mercury(II)","","- C28 H20 Hg N4 S2 -","- C28 H20 Hg N4 S2 -","- C224 H160 Hg8 N32 S16 -","8","1","HK2711","Alizadeh, Robabeh","(2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>S</i>)mercury(II)","Acta Crystallographica Section E","2009","65","7","m817","m818","10.1107/S1600536809023228","","","0.71073","MoKα","","0.1556","0.093","","","0.1743","0.1987","","","","","","1.213","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"4000608","7.1981","0.0007","11.962","0.0012","17.4481","0.0018","90","","90","","90","","1502.3","0.3","298","2","298","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C4 H8 Ag N2 O3.5 -","- C4 H3 Ag N2 O3.5 -","- C32 H24 Ag8 N16 O28 -","8","1","","","","Chemistry of Materials","2005","","","","","10.1021/cm050739d","","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4001699","13.36042","0.00033","26.282","0.0008","11.26679","0.00032","90","","90","","90","","3956.2","0.19","293","","293","","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C8 H43 La3 O40 P4 -","- C8 La3 O40 P4 -","- C32 La12 O160 P16 -","4","0.5","","Colodrero, Rosario M. P.; Papathanasiou, Konstantinos E.; Stavgianoudaki, Nikoleta; Olivera-Pastor, Pascual; Losilla, Enrique R.; Aranda, Miguel A. G.; León-Reina, Laura; Sanz, Jesús; Sobrados, Isabel; Choquesillo-Lazarte, Duane; García-Ruiz, Juan M.; Atienzar, Pedro; Rey, Fernando; Demadis, Konstantinos D.; Cabeza, Aurelio","Multifunctional Luminescent and Proton-Conducting Lanthanide Carboxyphosphonate Open-Framework Hybrids Exhibiting Crystalline-to-Amorphous-to-Crystalline Transformations","Chemistry of Materials","2012","24","19","3780","","10.1021/cm302381k","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.0621","","1.81","","","","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4001701","13.0433","0.0002","25.7014","0.0003","11.0757","0.0001","90","","90","","90","","3712.92","0.08","100","2","100","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C8 H36 Gd3 O36 P4 -","- C8 H8 Gd3 O32 P4 -","- C32 H32 Gd12 O128 P16 -","4","0.5","","Colodrero, Rosario M. P.; Papathanasiou, Konstantinos E.; Stavgianoudaki, Nikoleta; Olivera-Pastor, Pascual; Losilla, Enrique R.; Aranda, Miguel A. G.; León-Reina, Laura; Sanz, Jesús; Sobrados, Isabel; Choquesillo-Lazarte, Duane; García-Ruiz, Juan M.; Atienzar, Pedro; Rey, Fernando; Demadis, Konstantinos D.; Cabeza, Aurelio","Multifunctional Luminescent and Proton-Conducting Lanthanide Carboxyphosphonate Open-Framework Hybrids Exhibiting Crystalline-to-Amorphous-to-Crystalline Transformations","Chemistry of Materials","2012","24","19","3780","","10.1021/cm302381k","","","0.71073","MoKα","","0.0253","0.0233","","","0.0608","0.0617","","","","","","1.071","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4022551","8.572","0.001","11.57","0.001","16.588","0.001","90","","90","0.001","90","","1645.2","0.3","293","2","293","2","","","","","","","","3","P c a n","-P 2n 2c","60","","","","- C16 H22 O8 -","- C16 H22 O8 -","- C64 H88 O32 -","4","0.5","","Carles Ayats; Pelayo Camps; María D. Duque; Mercé Font-Bardia; M. Rosa Muñoz; Xavier Solans; Santiago Vázquez","Alternative Syntheses of the New D~2d~ Symmetric Tetramethyl Tricyclo- [3.3.0.0^3,7^]octane-1,3,5,7-tetracarboxylate","Journal of Organic Chemistry","2003","68","","8715","8718","10.1021/jo035062x","","","0.71069","MoKα","","0.0673","0.0458","","","0.1127","0.1216","","","","","","1.129","","","","has coordinates","178404","2020-10-21","18:00:00",""
"4027071","17.718","0.0001","19.401","0.0001","20.336","0.0002","90","","90","","90","","6990.44","0.09","150","2","150","2","","","","","","","","6","P c a n","-P 2n 2c","60","","","","- C41 H43 B Cl2 N2 O -","- C41 H43 B Cl2 N2 O -","- C328 H344 B8 Cl16 N16 O8 -","8","1","","James E. Taylor; Matthew D. Jones; Jonathan M. J. Williams; Steven D. Bull","N-Acyl DBN Tetraphenylborate Salts as N-Acylating Agents","Journal of Organic Chemistry","2012","77","","2808","2818","10.1021/jo202647f","","","0.71073","MoKα","","0.0605","0.0409","","","0.0936","0.1049","","","","","","1.023","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4031921","5.4944","0.0006","17.8095","0.0014","23.213","0.003","90","","90","","90","","2271.5","0.4","150","2","150","2","","","","","","","synthesis as described","5","P c a n","-P 2n 2c","60","","","","- C11 H13 Br Cl N -","- C11 H13 Br Cl N -","- C88 H104 Br8 Cl8 N8 -","8","1","","Durel, Vianney; Lalli, Claudia; Roisnel, Thierry; Weghe, Pierre van de","Synergistic Effect of the TiCl4/p-TsOH Promoter System on the Aza-Prins Cyclization.","The Journal of organic chemistry","2016","81","3","849","859","10.1021/acs.joc.5b02342","","x-ray","0.71073","MoKα","","0.0896","0.0446","","","0.0892","0.1052","","","","","","0.975","","","","has coordinates","177258","2020-10-21","18:00:00",""
"4061997","10.84","0.003","14.93","0.001","31.751","0.004","90","","90","","90","","5138.6","1.6","293","2","293","2","","","","","","","","6","P c a n","-P 2n 2c","60","","","","- C21 H30 Cl Co N6 O6 -","- C21 H30 Cl Co N6 O6 -","- C168 H240 Cl8 Co8 N48 O48 -","8","1","","","","Organometallics","2003","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"4066108","12.8247","0.0008","15.5549","0.0009","17.1838","0.001","90","","90","","90","","3427.9","0.4","103","2","103","2","","","","","","","","4","P c a n","-P 2n 2c","60","","","","- C40 H40 Hg2 N4 -","- C40 H40 Hg2 N4 -","- C160 H160 Hg8 N16 -","4","0.5","","Patel, Upali; Sharma, Sagar; Singh, Harkesh B.; Dey, Sandip; Jain, Vimal K.; Wolmershäuser, Gotthelf; Butcher, Ray J.","Intermetallic Bonds in Metallophilic Mercuraazametallamacrocycles of Synthetic Design","Organometallics","2010","29","19","4265","","10.1021/om100297v","","","0.71073","MoKα","","0.036","0.0222","","","0.0517","0.0535","","","","","","0.953","","","","has coordinates","178553","2020-10-21","18:00:00",""
"4069281","7.1301","0.0002","13.3607","0.0003","24.3162","0.0008","90","","90","","90","","2316.44","0.11","150","2","150","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C14 H38 Cd3 N4 O2 -","- C14 H38 Cd3 N4 O2 -","- C56 H152 Cd12 N16 O8 -","4","0.5","","Johnson, Andrew L.; Hollingsworth, Nathan; Kingsley, Andrew; Kociok-Köhn, Gabriele; Molloy, Kieran C.","Organocadmium Hydrazide and Hydrazine Complexes","Organometallics","2009","28","8","2650","","10.1021/om900121z","","","0.71073","MoKα","","0.0522","0.0326","","","0.0608","0.0673","","","","","","1.122","","","","has coordinates","178581","2020-10-21","18:00:00",""
"4112104","14.035","0.005","14.625","0.005","21.424","0.005","90","","90","","90","","4398","2","243","2","243","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C20 H27 Cu N3 O9 -","- C20 H17 Cu N3 O9 -","- C160 H136 Cu8 N24 O72 -","8","1","","Tapas Kumar Maji; Golam Mostafa; Ryotaro Matsuda; Susumu Kitagawa","Guest-Induced Asymmetry in a Metal-Organic Porous Solid with Reversible Single-Crystal-to-Single-Crystal Structural Transformation","Journal of the American Chemical Society","2005","127","","17152","17153","10.1021/ja0561439","","","0.71069","MoKα","","0.0552","0.0525","","","0.1553","0.158","","","","","","1.083","","","","has coordinates","178892","2020-10-21","18:00:00",""
"4112107","13.9126","0.001","15.0856","0.0013","21.6595","0.0018","90","","90","","90","","4545.9","0.6","193","2","193","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C22 H17 Cu N3 O8 -","- C22 H17 Cu N3 O8 -","- C176 H136 Cu8 N24 O64 -","8","1","","Tapas Kumar Maji; Golam Mostafa; Ryotaro Matsuda; Susumu Kitagawa","Guest-Induced Asymmetry in a Metal-Organic Porous Solid with Reversible Single-Crystal-to-Single-Crystal Structural Transformation","Journal of the American Chemical Society","2005","127","","17152","17153","10.1021/ja0561439","","","0.71069","MoKα","","0.0749","0.0585","","","0.1063","0.1121","","","","","","1.139","","","","has coordinates","178892","2020-10-21","18:00:00",""
"4306455","12.168","0.004","17.759","0.008","24.181","0.012","90","","90","","90","","5225","4","298","2","298","2","","","","","","","","8","P c a n","-P 2n 2c","60","","","","- C34 H40 Cl2 Cu4 Fe6 N2 O18 Se2 -","- C34 H40 Cl2 Cu4 Fe6 N2 O18 Se2 -","- C136 H160 Cl8 Cu16 Fe24 N8 O72 Se8 -","4","0.5","","Minghuey Shieh; Chia-Yeh Miu; Chang-Ju Lee; Wei-Cheng Chen; Yen-Yi Chu; Hui-Lung Chen","Construction of Copper Halide-Triiron Selenide Carbonyl Complexes: Synthetic, Electrochemical, and Theoretical Studies","Inorganic Chemistry","2008","47","","11018","11031","10.1021/ic8012552","","","0.71073","Mokα","","0.0517","0.0291","","","0.0688","0.075","","","","","","1.012","","","","has coordinates","179102","2020-10-21","18:00:00",""
"4314153","7.684","0.002","8.45","0.002","12.493","0.003","90","","90","","90","","811.2","0.3","203","2","203","2","","","","","","","","4","P c a n","-P 2n 2c","60","","","","- H2 I2 Np O9 -","- I2 Np O9 -","- I8 Np4 O36 -","4","0.5","","Amanda C. Bean; Brian L. Scott; Thomas E. Albrecht-Schmitt; Wolfgang Runde","Structural and Spectroscopic Trends in Actinyl Iodates of Uranium, Neptunium, and Plutonium","Inorganic Chemistry","2003","42","","5632","5636","10.1021/ic0341688","","","0.71073","MoKα","","0.0297","0.0297","","","0.07","0.0701","","","","","","1.402","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4325928","13.2857","0.0001","20.3204","0.0002","35.379","0.0004","90","","90","","90","","9551.29","0.16","200","2","200","2","","","","","","","","8","P c a n","-P 2n 2c","60","","","","- C85 H98 Cl2 Cr2 Mn6 N6 O24 Se4 -","- C85 H96 Cl2 Cr2 Mn6 N6 O24 Se4 -","- C340 H384 Cl8 Cr8 Mn24 N24 O96 Se16 -","4","0.5","","Minghuey Shieh; Chia-Yeh Miu; Kuo-Chih Huang; Chung-Feng Lee; Bao-Gun Chen","Stepwise Construction of Manganese-Chromium Carbonyl Chalcogenide Complexes: Synthesis, Electrochemical Properties, and Computational Studies","Inorganic Chemistry","2011","50","","7735","7748","10.1021/ic200885h","","","0.71073","MoKα","","0.0595","0.0402","","","0.1013","0.1127","","","","","","1.1","","","","has coordinates","179362","2020-10-21","18:00:00",""
"4326524","10.5529","0.0003","31.5559","0.0005","20.7333","0.0002","90","","90","","90","","6904.3","0.2","150","2","150","2","","","","","","","","6","P c a n","-P 2n 2c","60","","","","- C16 H83.25 Ge20 N16 Ni3 O52.63 -","- C16 H84.452 Ge20 N16 Ni3 O52.616 -","- C64 H337.808 Ge80 N64 Ni12 O210.464 -","4","0.5","","Shiliang Huang; Kirsten Christensen; Maxim V. Peskov; Sihai Yang; Kuo Li; Xiaodong Zou; Junliang Sun","Two Open-Framework Germanates with Nickel Complexes Incorporated into the Framework","Inorganic Chemistry","2011","50","","9921","9923","10.1021/ic2013478","","","0.6889","Synchrotron","","0.0469","0.0331","","","0.0746","0.0802","","","","","","1.037","","","","has coordinates,has disorder","179368","2020-10-21","18:00:00",""
"4331247","6.232","0.003","15.45","0.005","20.624","0.005","90","","90","","90","","1985.8","1.2","293","2","293","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C18 H8 Cl4 I2 N2 -","- C18 H8 Cl4 I2 N2 -","- C72 H32 Cl16 I8 N8 -","4","0.5","","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","","","0.71073","MoKα","","0.3495","0.0821","","","0.1353","0.1862","","","","","","0.768","","","","has coordinates","179415","2020-10-21","18:00:00",""
"4339098","13.778","0.01","19.679","0.015","20.056","0.015","90","","90","","90","","5438","7","110","2","110","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C24 H36 Mn2 N10 O4 -","- C24 H36 Mn2 N10 O4 -","- C192 H288 Mn16 N80 O32 -","8","1","","Darensbourg, Donald J.; Frantz, Eric B.","Manganese(III) Schiff base complexes: chemistry relevant to the copolymerization of epoxides and carbon dioxide.","Inorganic chemistry","2007","46","15","5967","5978","10.1021/ic7003968","","","0.71073","MoKα","","0.1151","0.0793","","","0.1902","0.2286","","","","","","1.022","","","","has coordinates","179493","2020-10-21","18:00:00",""
"7000524","6.8274","0.0006","12.1367","0.0011","21.808","0.002","90","","90","","90","","1807.1","0.3","293","2","293","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C20 H10 Cu3 N2 O10 -","- C20 H10 Cu3 N2 O10 -","- C80 H40 Cu12 N8 O40 -","4","0.5","","Zheng, Yan-Zhen; Zhang, Yue-Biao; Tong, Ming-Liang; Xue, Wei; Chen, Xiao-Ming","Syntheses, structures and magnetic properties of a family of metal carboxylate polymers viain situ metal‒ligand reactions of benzene-1,2,3-tricarboxylic acid","Dalton Transactions","2009","","8","1396","","10.1039/b815843f","","","0.71073","MoKα","","0.0437","0.042","","","0.1263","0.1278","","","","","","1.069","","","","has coordinates","179683","2020-10-21","18:00:00",""
"7017447","10.077","0.008","16.701","0.009","18.769","0.009","90","","90","","90","","3159","3","293","2","293","2","","","","","","","","6","P c a n","-P 2n 2c","60","","","","- C18 H30 N3 O6 Ru S6 -","- C18 H30 N3 O6 Ru S6 -","- C72 H120 N12 O24 Ru4 S24 -","4","0.5","","Nagy, Eszter Márta; Nardon, Chiara; Giovagnini, Lorena; Marchiò, Luciano; Trevisan, Andrea; Fregona, Dolores","Promising anticancer mono- and dinuclear ruthenium(iii) dithiocarbamato complexes: systematic solution studies.","Dalton transactions (Cambridge, England : 2003)","2011","40","44","11885","11895","10.1039/c1dt11504a","","","0.71073","MoKα","","0.1599","0.0719","","","0.1928","0.233","","","","","","1.008","","","","has coordinates,has disorder","179878","2020-10-21","18:00:00",""
"7024557","9.2882","0.0003","20.417","0.0005","21.1399","0.0006","90","","90","","90","","4008.9","0.2","293","2","293","2","","","","","","","","7","P c a n","-P 2n 2c","60","","","","- C18 H16 F3 N3 O4 Pt S2 -","- C18 H16 F3 N3 O3.5 Pt S2 -","- C144 H128 F24 N24 O28 Pt8 S16 -","8","1","","Mandal, Sutanuva; Paul, Nandadulal; Banerjee, Priyabrata; Mondal, Tapan K.; Goswami, Sreebrata","1,4-Alkyl migration associated with simultaneous S-C bond cleavage and N-C bond formation in platinum complexes of 2-aminothioethers. Characterization of intramolecular interligand charge transfer phenomenon.","Dalton transactions (Cambridge, England : 2003)","2010","39","10","2717","2726","10.1039/b918336a","","","0.71073","MoKα","","0.0522","0.0285","","","0.0526","0.0593","","","","","","1.007","","","","has coordinates","179950","2020-10-21","18:00:00",""
"7033910","11.7089","0.0005","17.4277","0.0007","26.6735","0.0012","90","","90","","90","","5443","0.4","296","2","296","2","","","","","","","","6","P c a n","-P 2n 2c","60","","","","- C30 H58 Cl6 Cu4 N4 Se8 -","- C30 H58 Cl6 Cu4 N4 Se8 -","- C120 H232 Cl24 Cu16 N16 Se32 -","4","0.5","","Dhayal, Rajendra S.; Liao, Jian-Hong; Hou, Hsing-Nan; Ervilita, Ria; Liao, Ping-Kuei; Liu, C. W.","Copper(i) diselenocarbamate clusters: synthesis, structures and single-source precursors for Cu and Se composite materials.","Dalton transactions (Cambridge, England : 2003)","2015","44","12","5898","5908","10.1039/c4dt03810j","","","0.71073","MoKα","","0.1028","0.0621","","","0.1661","0.1912","","","","","","1.05","","","","has coordinates","180045","2020-10-21","18:00:00",""
"7045831","17.9227","0.0007","32.942","0.0009","47.9786","0.0016","90","","90","","90","","28327","1.6","90","","90","","","","","","","","","8","P c a n","-P 2n 2c","60","","","","- C101 H134 Eu4 F3 N16 Na O44 S -","- C101 H134 Eu4 F3 N16 Na O44 S -","- C808 H1072 Eu32 F24 N128 Na8 O352 S8 -","8","1","","Junker, Anne Kathrine R.; Hill, Leila R.; Thompson, Amber L.; Faulkner, Stephen; Sørensen, Thomas Just","Shining light on the antenna chromophore in lanthanide based dyes.","Dalton transactions (Cambridge, England : 2003)","2018","47","14","4794","4803","10.1039/C7DT04788F","","","1.5418","CuKα","","0.1953","0.1745","","0.469","0.4583","0.4689","","","","","","0.9996","","","","has coordinates","229763","2020-10-21","18:00:00",""
"7049478","13.2144","0.0015","22.3311","0.0011","23.9725","0.0012","90","","90","","90","","7074.1","0.9","173","2","173","2","","","","","","","","6","P c a n","-P2n2c","60","","","","- C19 H14 Cl0.31 Cu1.31 N2 O5 -","- C19 H14 Cl0.309 Cu1.309 N2 O5 -","- C152 H112 Cl2.472 Cu10.472 N16 O40 -","8","1","","Yao, Qingxia; Lu, Xiufang; Liu, Kaili; Ma, Chao; Su, Jie; Lin, Cong; Li, DaCheng; Dou, Jianmin; Sun, Junliang; Duan, Wen-zeng","An NHC-CuCl functionalized metal-organic framework for catalyzing β-boration of α,β-unsaturated carbonyl compounds","Dalton Transactions","2019","","","","","10.1039/C9DT00645A","","","0.71073","MoKα","","0.0882","0.0587","","","0.1754","0.191","","","","","","0.986","","","","has coordinates","214361","2020-10-21","18:00:00",""
"7058917","7.954","0.0001","13.9375","0.0003","19.6479","0.0004","90","","90","","90","","2178.14","0.07","170","2","170","2","","","","","","","","6","P c a n","-P 2n 2c","60","","","","- C24 H18 Cl2 N2 Ni O2 -","- C24 H18 Cl2 N2 Ni O2 -","- C96 H72 Cl8 N8 Ni4 O8 -","4","0.5","","Danelli, Panagiota; Tsantis, Sokratis T.; Kitos, Alexandros; Psycharis, Vassilis; Raptopoulou, Catherine P.; Tsipis, Athanassios; Perlepes, Spyros P.","Investigating the isolation and interconversion of two diastereoisomers in an octahedral system","New Journal of Chemistry","2019","","","","","10.1039/C9NJ04876F","","","0.71073","MoKα","","0.0434","0.0306","","","0.073","0.0819","","","","","","1.125","","","","has coordinates","220350","2020-10-21","18:00:00",""
"7117826","19.2489","0.0017","19.7912","0.0018","23.545","0.002","90","","90","","90","","8969.7","1.4","120","2","120","2","","","","","","","","4","P c a n","-P 2n 2c","60","tris(diphenylhydroxysilylmethyl)triethylbenzene","","","- C51 H56 O4 Si3 -","- C51 H56 O4 Si3 -","- C408 H448 O32 Si24 -","8","1","","Marina Fukawa; Takayuki Sato; Yoshio Kabe","A hydrogen bonded molecular capsule versus a 3D network of tripodal organopolysilanols","Chem.Commun.","2015","51","","14746","","10.1039/C5cc04515K","","","0.71073","MoKα","","0.0649","0.0547","","","0.1235","0.129","","","","","","1.12","","","","has coordinates,has disorder","158275","2020-10-21","18:00:00",""
"7207276","16.2731","0.0002","17.5849","0.0003","21.4064","0.0002","90","","90","","90","","6125.67","0.14","173","2","173","2","","","","","","","synthesis as described","5","P c a n","-P 2n 2c","60","","","","- C58 H97 Fe N5 O8 -","- C58 H97 Fe N5 O8 -","- C232 H388 Fe4 N20 O32 -","4","0.5","","Stokes, Francesca A.; Coles, Martyn P.; Hitchcock, Peter B.","Into the second dimension with ferrocene bis-amidinium salts","CrystEngComm","2012","14","3","771","","10.1039/c2ce06398k","","x-ray","0.7107","MoKα","","0.0899","0.0703","","","0.1582","0.1713","","","","","","1.035","","","","has coordinates,has disorder","180403","2020-10-21","18:00:00",""
"7222366","22.92","0.01","23.62","0.01","36.17","0.02","90","","90","","90","","19581","16","100","2","100","2","","","","","","","","4","P c a n","-P 2n 2c","60","","","","- C94.8 H137.2 N O23.8 -","- C86 H124 N O15 -","- C688 H992 N8 O120 -","8","1","","Brancatelli, Giovanna; Gattuso, Giuseppe; Geremia, Silvano; Manganaro, Nadia; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pisagatti, Ilenia","α,ω-Alkanediyldiammonium dications sealed within calix[5]arene capsules with a hydrophobic bayonet-mount fastening","CrystEngComm","2015","17","41","7915","","10.1039/C5CE01558H","","","0.9","","","0.1537","0.1118","","","0.2035","0.2162","","","","","","1.026","","","","has coordinates,has disorder","171039","2020-10-21","18:00:00",""
"7223273","13.7054","0.0011","17.6237","0.0014","18.1731","0.0016","90","","90","","90","","4389.5","0.6","193","2","193","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C17 H27 I N4 Pt -","- C17 H27 I N4 Pt -","- C136 H216 I8 N32 Pt8 -","8","1","","Ghosh, Biswa Nath; Schlecht, Sabine","Exchange of pyridine and bipyridine ligands in trimethylplatinum(IV) iodide complexes: Substituent and solvent effects","RSC Adv.","2015","","","","","10.1039/C5RA16541E","","","0.71073","MoKα","","0.111","0.0521","","","0.1096","0.1244","","","","","","0.86","","","","has coordinates","170364","2020-10-21","18:00:00",""
"7224922","23.22","0.001","24.47","0.02","32.46","0.001","90","","90","","90","","18444","15","100","2","100","2","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C89.9 H138.6 F6.6 N2 O9.2 -","- C89.9 H138.6 F6.6 N2 O9.2 -","- C719.2 H1108.8 F52.8 N16 O73.6 -","8","1","","Brancatelli, Giovanna; Gattuso, Giuseppe; Geremia, Silvano; Manganaro, Nadia; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pisagatti, Ilenia","Encapsulation of biogenic polyamines by carboxylcalix[5]arenes: when solid-state design beats recognition in solution","CrystEngComm","2016","18","26","5012","","10.1039/C6CE00468G","","","0.7","","","0.1831","0.1298","","","0.3666","0.4113","","","","","","1.437","","","","has coordinates,has disorder","185196","2020-10-21","18:00:00",""
"7237017","8.707","0.003","14.128","0.004","16.875","0.005","90","","90","","90","","2075.8","1.1","298","","298","","","","","","","","","5","P c a n","-P 2n 2c","60","","","","- C18 H16 Br2 Fe N10 -","- C18 H16 Br2 Fe N10 -","- C72 H64 Br8 Fe4 N40 -","4","0.5","","Hang, Hao; Fei, Bin; Chen, Xiu Qin; Tong, Ming Liang; Ksenofontov, Vadim; Gural'skiy, Il’ya A.; Bao, Xin","Multiple spin phases in a switchable Fe(ii) complex: polymorphism and symmetry breaking effects","Journal of Materials Chemistry C","2018","6","13","3352","","10.1039/C7TC05111E","","","0.71076","MoKα","","0.0849","0.0439","","","0.0994","0.1163","","","","","","1.106","","","","has coordinates","236719","2020-10-21","18:00:00",""
"7706994","7.3313","0.0001","19.9253","0.0003","20.0116","0.0004","90","","90","","90","","2923.26","0.08","150","2","150","2","","","","","","","","4","P c a n","-P 2n 2c","60","","","","- C38 H38 N2 Zr -","- C38 H38 N2 Zr -","- C152 H152 N8 Zr4 -","4","0.5","","Hamilton, Elizabeth A.; Kilpatrick, Alexander F. R.; Turner, Zoë R; Fraser, Duncan A. X.; Buffet, Jean-Charles; O'Hare, Dermot","CO<sub>2</sub> activation by permethylpentalene amido zirconium complexes.","Dalton transactions (Cambridge, England : 2003)","2021","50","13","4494","4498","10.1039/d1dt00770j","","","0.71073","MoKα","","0.0653","0.0414","","","0.1099","0.1236","","","","","","1.038","","","","has coordinates","264900","2021-05-05","08:39:19",""
"9000121","5.731","","4.742","","5.152","","90","","90","","90","","140.013","","","","","","","","","","","","","9","P c a n","-P 2n 2c","60","","","Ixiolite","- Fe0.177 Mn0.12 Nb0.124 O2 Sn0.128 Ta0.438 Ti0.006 W0.001 Zr0.006 -","- Fe0.177 Mn0.12 Nb0.124 O2 Sn0.128 Ta0.438 Ti0.006 W0.001 Zr0.006 -","- Fe0.708 Mn0.48 Nb0.496 O8 Sn0.512 Ta1.752 Ti0.024 W0.004 Zr0.024 -","4","0.5","","Nickel, E. H.; Rowland, J. F.; McAdam, R. C.","Ixiolite - a columbite substructure sample M-6591, note that the coordinates have been put into a standard setting","American Mineralogist","1963","48","","961","979","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:13:59",""
"9002486","5.3002","","17.761","","21.0887","","90","","90","","90","","1985.22","","","","","","","","","","","","","3","P c a n","-P 2n 2c","60","","","","- Al6 Ca4 O13 -","- Al6 Ca4 O13 -","- Al48 Ca32 O104 -","8","1","","Kahlenberg, V.; Fischer, R. X.; Shaw, C. S. J.","High-pressure Ca4Al6O13: An example of a calcium aluminate with three different types of coordination polyhedra for aluminum","American Mineralogist","2000","85","","1492","1496","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:29",""
"9009702","10.419","","8.494","","16.405","","90","","90","","90","","1451.83","","","","","","","","","","","","Mounana, Gabon","5","P c a n","-P 2n 2c","60","","","Curienite","- H8 O16 Pb U2 V2 -","- H8 O16 Pb U2 V2 -","- H32 O64 Pb4 U8 V8 -","4","0.5","","Borene, J.; Cesbron, F.","Structure cristalline de la curienite Pb(UO2)2(VO4)2(H2O)5","Bulletin de la Societe Francaise de Mineralogie et de Cristallographie","1971","94","","8","14","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:47",""
"9011744","10.419","","8.51","","16.763","","90","","90","","90","","1486.3","","","","","","","","","","","","Mounana, near Franceville, Gabon","6","P c a n","-P 2n 2c","60","","","Francevillite","- Ba0.96 H10 O17 Pb0.04 U2 V2 -","- Ba0.96 H10 O17 Pb0.04 U2 V2 -","- Ba3.84 H40 O68 Pb0.16 U8 V8 -","4","0.5","","Mereiter, K.","Crystal structure refinement of two francevillites, (Ba,Pb)[(UO2)2V2O8]*5H2O","Neues Jahrbuch fur Mineralogie, Monatshefte","1986","1986","","552","560","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""
"9011745","10.479","","8.45","","16.645","","90","","90","","90","","1473.87","","","","","","","","","","","","Mounana, near Franceville, Gabon","6","P c a n","-P 2n 2c","60","","","Francevillite","- Ba0.69 H10 O17 Pb0.31 U2 V2 -","- Ba0.69 H10 O17 Pb0.31 U2 V2 -","- Ba2.76 H40 O68 Pb1.24 U8 V8 -","4","0.5","","Mereiter, K.","Crystal structure refinement of two francevillites, (Ba,Pb)[(UO2)2V2O8]*5H2O","Neues Jahrbuch fur Mineralogie, Monatshefte","1986","1986","","552","560","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""
"9012644","5.762","","14.988","","5.246","","90","","90","","90","","453.049","","","","","","","","","","","","Ust'-Biran deposit","5","P c a n","-P 2n 2c","60","","","Fersmite","- Ca0.89 Ce0.11 Nb1.3 O6 Ti0.7 -","- Ca0.89 Ce0.11 Nb1.3 O6 Ti0.7 -","- Ca3.56 Ce0.44 Nb5.2 O24 Ti2.8 -","4","0.5","","Gurbanova, O. A.; Rastsvetaeva, R. K.; Kashaev, A. A.; Smolin, A. S.","Refined crystal structure of TR-fersmite (TR = Ce)","Crystallography Reports","2001","46","","194","195","10.1134/1.1358392","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""