# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-17T09:25:13+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 1 2 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
"1008916","6.528","0.001","4.217","0.001","6.435","0.001","90","","115.94","","90","","159.3","","","","","","","","","","","","","3","P 1 2 1","P 2y","3","","Potassium diytterbium fluoride - $-beta","","- F7 K Yb2 -","- F7 K Yb2 -","- F7 K Yb2 -","1","0.5","","le Fur, Y; Aleonard, S; Gorius, M F; Roux, M T","Structure cristalline de la phase $-beta-K Yb2 F7","Journal of Solid State Chemistry","1980","35","","29","33","10.1016/0022-4596(80)90459-4","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1507320","11.4095","0.0008","5.3468","0.0004","15.4399","0.0011","90","","98.187","0.001","90","","932.3","0.12","173","2","173","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- C18 H28 O8 -","- C18 H28 O8 -","- C36 H56 O16 -","2","1","","Su, Qibin; Beeler, Aaron B.; Lobkovsky, Emil; Porco, Jr, John A; Panek, James S.","Stereochemical diversity through cyclodimerization: synthesis of polyketide-like macrodiolides.","Organic letters","2003","5","12","2149","2152","10.1021/ol034608z","","","0.71073","MoKα","","0.0575","0.0466","","","0.1112","0.1189","","","","","","1.027","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513537","13.6287","0.0014","10.3904","0.001","29.171","0.003","90","","102.281","0.003","90","","4036.3","0.7","100","2","100","2","","","101.325","","","","Synthesis","4","P 1 2 1","P 2y","3","","Boc-U-(S,S)-Phe-U-(S,S)-Phe-OET","","- C37 H57 N4 O10.5 -","- C37 H54 N4 O10.5 -","- C148 H216 N16 O42 -","4","2","","Bandyopadhyay, Anupam; Malik, Ankita; Kumar, Mothukuri Ganesh; Gopi, Hosahudya N.","Exploring β-hydroxy γ-amino acids (statines) in the design of hybrid peptide foldamers.","Organic letters","2014","16","1","294","297","10.1021/ol403290h","","x-ray","0.71073","MoKα","","0.1931","0.0881","","","0.1911","0.2405","","","","","","1.018","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1524549","8.8915","","4.6088","","8.8618","","90","","90.15","","90","","363.148","","","","","","","","","","","","","4","P 1 2 1","P 2y","3","","(Cr11 Fe13 Ni3) Mo3","","- Cr11 Fe13 Mo3 Ni3 -","- Cr11.01 Fe13 Mo3 Ni2.99 -","- Cr11.01 Fe13 Mo3 Ni2.99 -","1","0.5","","Hjerten, I.; Werner, P.E.; Marinder, B.O.; Salwen, A.","Structural investigations on the monoclinic sigma-phase in the Cr - Fe - Ni - Mo system","Acta Chemica Scandinavica, Series A: (28,1974-)","1982","36","","203","206","","","","","","","","","","","","","","","","","","","","","","has coordinates","145334","2020-10-21","18:00:00",""
"1525582","9.495","","6.716","","11.709","","90","","95.09","","90","","743.72","","","","","","","","","","","","","4","P 1 2 1","P 2y","3","","Ba5 (B20 O33 (O H)4) (H2 O)","","- B20 Ba5 H6 O38 -","- B20 Ba5 H4 O38 -","- B20 Ba5 H4 O38 -","1","0.5","","Arakcheeva, A.V.; Vinogradova, S.A.; Pushcharovskii, D.Yu.; Hostettler, M.; Chapuis, G.; Dimitrova, O.V.","New boron-oxygen layer in the structure of barium hydrodecaborate Ba5 (B20 O33 (O H)4) * (H2 O)","Kristallografiya","2000","45","","448","451","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1526771","7.541","","6.772","","10.142","","90","","98.03","","90","","512.85","","","","","","","","","","","","","6","P 1 2 1","P 2y","3","","(Rb1.12 (N H4)0.88 (S O4)) (Te (O H)6)","","- H9.52 N0.88 O10 Rb1.12 S Te -","- H9.52 N0.882 O10 Rb1.118 S Te -","- H19.04 N1.764 O20 Rb2.236 S2 Te2 -","2","1","","Ktari, L.; Mhiri, T.; Dammak, M.; Savariault, J.M.","Thermal behavior and crystal structure at 435 K of the mixed rubidium ammonium sulfate tellurate (Rb1.12 (N H4)0.88 S O4) * (Te (O H)6)","Journal of Solid State Chemistry","2001","161","","1","8","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530688","20.4743","0.0012","8.7109","0.0006","22.4995","0.0014","90","","112.422","0.004","90","","3709.4","0.4","150","0.02","150","0.02","","","","","","","","5","P 1 2 1","P 2y","3","","","","- C36 H53 N3 O4 S -","- C36 H53 N3 O4 S -","- C144 H212 N12 O16 S4 -","4","2","","Martinot, Theodore A.; Austad, Brian C.; Côté, Alexandre; Depew, Kristopher M.; Genov, Daniel; Grenier, Louis; Helble, Joseph; Lescarbeau, Andre; Nair, Somarajan; Trudeau, Martin; White, Priscilla; Yu, Lin-Chen","A Design of Experiments Approach to a Robust Final Deprotection and Reactive Crystallization of IPI-926, A Novel Hedgehog Pathway Inhibitor","Organic Process Research & Development","2015","19","11","1693","","10.1021/acs.oprd.5b00214","","","1.54184","CU-Kα","","0.161","0.099","","","0.235","0.285","","","","","","1.002","","","","has coordinates","288193","2023-12-08","17:12:23",""
"1531198","9.551","","8.751","","5.254","","90","","106.87","","90","","420.236","","","","","","","","","","","","","7","P 1 2 1","P 2y","3","","(Na0.5 Ca0.5) (Mg0.43 Fe0.07 Al0.5) (Si2 O6)","","- Al0.5 Ca0.5 Fe0.07 Mg0.43 Na0.5 O6 Si2 -","- Al0.5 Ca0.5 Fe0.07 Mg0.43 Na0.5 O6 Si2 -","- Al2 Ca2 Fe0.28 Mg1.72 Na2 O24 Si8 -","4","2","","Clark, J.R.; Papike, J.J.; Appleman, D.E.","Crystal-chemical characterization of clinopyroxenes based on eight new structure refinements","Mineralogical Society of America: Special Papers","1969","2","","31","50","","","","","","","","","","","","","","","","","","","","","","has coordinates","156550","2020-10-21","18:00:00",""
"1532975","5.5193","","5.5131","","7.6135","","90","","90.295","","90","","231.664","","","","","","","","","","","","","4","P 1 2 1","P 2y","3","","Y Ba (Mn2 O6)","","- Ba Mn2 O6 Y -","- Ba Mn2 O6 Y -","- Ba2 Mn4 O12 Y2 -","2","1","","Nakajima, T.; Kageyama, H.; Ichihara, M.; Ohoyama, K.; Ueda, Y.; Yoshizawa, H.","Anomalous octaedral distortion and multiple phase transitions in the metal-ordered manganite Y Ba Mn2 O6","Journal of Solid State Chemistry","2004","177","","987","999","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534171","21.09","","3.827","","23.01999","","90","","116.22","","90","","1666.8","","","","","","","","","","","","","3","P 1 2 1","P 2y","3","","Nb17 O42 F","","- F Nb17 O42 -","- F Nb17 O42 -","- F2 Nb34 O84 -","2","1","","Astroem, A.","The Crystal Structure of Nb31 O77 F and Nb17 O42 F","Acta Chemica Scandinavica (1-27,1973-42,1988)","1966","20","","969","982","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536860","6.686","","20.614","","6.594","","90","","119.17","","90","","793.561","","","","","","","","","","","","","5","P 1 2 1","P 2y","3","","Sr (Ca0.8 Sr0.2) (B5 O8 (O H))2 (B (O H)3) (H2 O)","","- B11 Ca0.8 H7 O22 Sr1.2 -","- B11 Ca0.8 H7 O22 Sr1.2 -","- B22 Ca1.6 H14 O44 Sr2.4 -","2","1","","Rastsvetaeva, R.K.; Khomyakov, A.P.; Sokolova, T.N.","Crystal structure of p-veatchite with high calcium content and its place in the series of stratified borates with the (B5 O8 (O H))2- radical.","Kristallografiya","1993","38","","86","93","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1541673","17.462","","6.556","","8.4595","","90","","103.86","","90","","940.253","","","","","","","","","","","","","3","P 1 2 1","P 2y","3","","K0.5 V5 S8","","- K0.5 S8 V5 -","- K0.5 S8 V5 -","- K2 S32 V20 -","4","2","","Bronsema, K.D.; Jansen, R.; Wiegers, G.A.","The preparation, crystal structures and properties of the potassium vanadium sulfides Kx V5 S8 (x= 0.5-0.7)","Materials Research Bulletin","1984","19","","555","562","","","","","","","","","","","","","","","","","","","","","","has coordinates","173080","2020-10-21","18:00:00",""
"1548912","10.505","0.002","10.579","0.002","11.649","0.002","90","","101.09","0.03","90","","1270.4","0.4","253","2","253","2","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C22 H32 Cl3 N4 O4 Ru -","- C22 H32 Cl3 N4 O4 Ru -","- C44 H64 Cl6 N8 O8 Ru2 -","2","1","","Tse, Chun-Wai; Liu, Yungen; Wai-Shan Chow, Toby; Ma, Chaoqun; Yip, Wing-Ping; Chang, Xiao-Yong; Low, Kam-Hung; Huang, Jie-Sheng; Che, Chi-Ming","<i>cis</i>-Oxoruthenium complexes supported by chiral tetradentate amine (N<sub>4</sub>) ligands for hydrocarbon oxidations.","Chemical science","2018","9","10","2803","2816","10.1039/c7sc05224c","","","0.71073","MoKα","","0.0302","0.0291","","","0.0802","0.0808","","","","","","1.037","","","","has coordinates","228635","2020-10-21","18:00:00",""
"1550706","30.32","0.003","22.277","0.002","44.399","0.004","90","","104.461","0.0014","90","","29039","5","100","2","100","2","","","","","","","","7","P 1 2 1","P 2y","3","","","","- C452.15 H656.6 Cl6.5 K2 N86 O94 Si16 -","- C452.15 H656.6 Cl6.5 K2 N86 O94 Si16 -","- C904.3 H1313.2 Cl13 K4 N172 O188 Si32 -","2","1","","Shi, Xiaodong; He, Ying; Zhang, Yanbin; Wojtas, Lukasz; Ahkmedov, Novruz G.; Thai, David; Wang, Heng; Li, Xiaopeng; Guo, Hao","Construction of cross-layer linked G-octamer via conformational control: stable G-quadruplex in H-bond competitive solvent","Chemical Science","2019","","","","","10.1039/C9SC00190E","","","0.44281","synchrotron","","0.1101","0.0953","","","0.2614","0.283","","","","","","1.039","","","","has coordinates,has disorder","214026","2020-10-21","18:00:00",""
"1554568","13.8718","0.0006","9.6965","0.0005","13.8978","0.0007","90","","92.204","0.004","90","","1867.98","0.16","99.9","0.3","99.9","0.3","","","","","","","","4","P 1 2 1","P 2y","3","","","","- C18 H17 Cl3 O5 -","- C18 H17 Cl3 O5 -","- C72 H68 Cl12 O20 -","4","2","","Liu, Hongxin; Tan, Haibo; Wang, Wenxuan; Zhang, Wenge; Chen, Yuchan; Li, Saini; Liu, Zhaoming; Li, Haohua; Zhang, Weimin","Cytorhizophins A and B, benzophenone-hemiterpene adducts from the endophytic fungus Cytospora rhizophorae","Organic Chemistry Frontiers","2019","6","5","591","","10.1039/C8QO01306C","","x-ray","1.54184","CuKα","","0.0925","0.0821","","","0.2023","0.2154","","","","","","1.063","","","","has coordinates","237352","2020-10-21","18:00:00",""
"1557047","11.7365","0.0008","11.7808","0.0007","16.851","0.001","90","","92.386","0.006","90","","2327.9","0.3","","","300","","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C41 H38 Cd Cl3 N8 O14 -","- C41 Cd Cl3 N8 O14 -","- C82 Cd2 Cl6 N16 O28 -","2","1","","Liu, Cai-Ming; Xiong, Ren-Gen; You, Xiao-Zeng; Chen, Wei","A Two-Dimensional Square Network Inclusion Compound Incorporating Guest Molecules Through Both Hydrogen Bonding and Nonionic Electrostatic Attraction. Crystal Structure of [Cd(4,4'-bpy)2(H2O)2]-(ClO4)2.1.5(4,4'-bpy).(C6H4NO3Cl).H2O","Acta Chemica Scandinavica","1998","52","","1353","1358","10.3891/acta.chem.scand.52-1353","","x-ray","0.71069","MoKα","","0.0419","0.0351","","","0.0813","0.0843","","","","","","1.065","","","","has coordinates","246863","2020-10-21","18:00:00",""
"2005970","14.0117","0.0011","8.0111","0.0005","21.6959","0.0011","90","","99.123","0.005","90","","2404.5","0.3","296","","296","","","","","","","","","4","P 1 2 1","P 2y","3","","N-methyl-3α,7α,12α-Trihydroxy-5β-cholan-24-amide Quarterhydrate","","- C25 H43.5 N O4.25 -","- C25 H43.5 N O4.25 -","- C100 H174 N4 O17 -","4","2","BK1286","Wahle, M. C.; Byrn, S. R.","Hydrated Structures of <i>N</i>-Methylated Cholamide Derivatives","Acta Crystallographica Section C","1997","53","3","334","339","10.1107/S0108270196013145","","","1.54184","CuKα","","0.07","0.044","","0.135","0.11","","","","1.075","1.011","1.011","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2008438","14.202","0.002","5.737","0.003","33.319","0.005","90","0.02","92.93","0.02","90","0.03","2711.2","1.5","293","2","293","2","","","","","","","","4","P 1 2 1","P 2y","3","","N^3^,2',3'-Tri-O-Benzoyluridine","","- C30 H24 N2 O9 -","- C30 H24 N2 O9 -","- C120 H96 N8 O36 -","4","2","VJ1093","S. Kolappan; T. P. Seshadri","<i>N</i>^3^-Benzoyl-2',3'-di-<i>O</i>-benzoyluridine","Acta Crystallographica Section C","1999","55","4","604","606","10.1107/S0108270198015224","","","1.5418","CuKα","","0.0632","0.0407","","0.157","0.1174","","","","1.03","1.055","1.055","","","","","has coordinates,has Fobs","201955","2020-10-21","18:00:00",""
"2022536","10.3028","0.0011","8.6409","0.0009","14.5778","0.0015","90","","108.835","0.002","90","","1228.3","0.2","173","2","173","2","","","","","","","","7","P 1 2 1","P 2y","3","([2.2.2]Cryptand)potassium [1,2-bis(dimethylphosphanyl)ethane]bis(η^4^-naphthalene)vanadium tetrahydrofuran","(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium [1,2-bis(dimethylphosphanyl)ethane]bis(naphthalene)vanadium tetrahydrofuran","","- C48 H76 K N2 O7 P2 V -","- C48 H76 K N2 O7 P2 V -","- C48 H76 K N2 O7 P2 V -","1","0.5","ZO3016","Kucera, Benjamin E.; Young, Jr, Victor G.; Brennessel, William W.; Ellis, John E.","Syntheses and crystal structures of new naphthalene– and anthracene–vanadate salts and an unprecedented dimetallabis(anthracene) sandwich complex: [Na(tetrahydrofuran)~3~][V~2~(anthracene)~2~]","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001255","","","0.71073","MoKα","","0.0637","0.0404","","","0.0796","0.0888","","","","","","1.043","","","","has coordinates,has Fobs","272899","2022-02-10","02:57:40",""
"2106062","29.2","","6.182","","3.876","","90","","90","","90","","699.674","","","","","","","","","","","","","4","P 1 2 1","P 2y","3","","(Al0.333 W0.667) Ta15 O40","","- Al0.333 O40 Ta15 W0.667 -","- Al0.3328 O40 Ta15 W0.6672 -","- Al0.3328 O40 Ta15 W0.6672 -","1","0.5","","Stephenson, N.C.; Roth, R.S.","Structural systematics in the binary system Ta2 O5 W O3. III. The structure of (Ta2 O5)45 (Al2 O3) (W O3)4","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1025","1031","","","","","","","","","","","","","","","","","","","","","","has coordinates","141131","2020-10-21","18:00:00",""
"2310581","21.16","","3.822","","19.35","","90","","119.83","","90","","1357.56","","","","","","","","","","","","","2","P 1 2 1","P 2y","3","","","","- Nb2 O5 -","- Nb2 O5 -","- Nb28 O70 -","14","7","","Gatehouse, B.M.; Wadsley, A.D.","The crystal structure of the high temperature form of niobium pentoxide","Acta Crystallographica (1,1948-23,1967)","1964","17","","1545","1554","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"4031491","7.945","","6.519","","7.91","","90","","94.2","","90","","408.586","","","","","","","","","","","","","4","P 1 2 1","P 2y","3","","(O F4 Re)2 F (Sb F5)2 F","","- F20 O2 Re2 Sb2 -","- F20 O2 Re2 Sb2 -","- F20 O2 Re2 Sb2 -","1","0.5","","Schrobilgen, G.J.D.; Holloway, J.H.; Russell, D.R.","High oxidation state fluoro-rhenium species: Preparation and characterization of Re F6(+), (Re F4 O)(+) and (Re2 F9 O2)(+) and the crystal structure of (Re2 F9 O2)(+) (Sb2 F11)(-)","Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-)","1984","1984","","1411","1415","","","","","","","","","","","","","","","","","","","","","","has coordinates","155928","2020-10-21","18:00:00",""
"4034314","14.606","0.004","5.425","0.002","15.6","0.004","90","","91.35","0.03","90","","1235.8","0.7","100","2","100","2","","","","","","","","4","P 1 2 1","P 2y","3","","","","- C51 H58 Cl2 N12 -","- C51 H58 Cl2 N12 -","- C51 H58 Cl2 N12 -","1","0.5","","Frydrych, Rafał; Ślepokura, Katarzyna; Bil, Andrzej; Gregoliński, Janusz","Mixed Macrocycles Derived from 2,6-Diformylpyridine and Opposite Enantiomers of trans-1,2-Diaminocyclopentane and trans-1,2-Diaminocyclohexane.","The Journal of organic chemistry","2019","84","9","5695","5711","10.1021/acs.joc.9b00614","","","1.5418","CuKα","","0.1145","0.0746","","","0.1741","0.1934","","","","","","1.002","","","","has coordinates,has disorder","222857","2020-10-21","18:00:00",""
"4073495","23.2056","0.0011","8.1184","0.0004","23.2436","0.0011","90","","110.365","0.001","90","","4105.2","0.3","115","2","115","2","","","","","","","","7","P 1 2 1","P 2y","3","","","","- C37 H44 Cl2 F12 O4 P2 Ru2 -","- C37 H44 Cl2 F12 O4 P2 Ru2 -","- C148 H176 Cl8 F48 O16 P8 Ru8 -","4","2","","McGlacken, Gerard P.; O'Brien, Ciara T.; Whitwood, Adrian C.; Fairlamb, Ian J. S.","Chiral Mono- and Bis-annelated Cyclopentadienyl Ligands Derived from Tartaric Acid: Synthesis of [(η5-Cyclopentadienyl)RuCl(cod)] and [(η5-Cyclopentadienyl)(η6-benzene)Ru]PF6Derivatives","Organometallics","2007","26","15","3722","","10.1021/om700393b","","","0.71073","MoKα","","0.071","0.0493","","","0.1157","0.1264","","","","","","1.029","","","","has coordinates","178623","2020-10-21","18:00:00",""
"4108301","7.8326","0.0018","5.2167","0.0012","28.043","0.006","90","","97.071","0.005","90","","1137.1","0.4","162","2","423","2","","","","","","","","7","P 1 2 1","P 2y","3","","","","- C32 H68 Br N4 O15 Pd S2 -","- C32 H68 Br N4 O15 Pd S2 -","- C32 H68 Br N4 O15 Pd S2 -","1","0.5","","Shinya Takaishi; Mitsuhito Takamura; Takashi Kajiwara; Masahiro Yamashita; Muneaki Iwata; Hiroyuki Matsuzaki; Hiroshi Okamoto; Hisaaki Tanaka; Shin-ichi Kuroda; Hiroyuki Nishikawa; Hiroki Oshio; Kenichi Kato; Masaki Takata","Charge-Density-Wave to Mott-Hubbard Phase Transition in Quasi-One-Dimensional Bromo-Bridged Pd Compounds","Journal of the American Chemical Society","2008","130","","12080","12084","10.1021/ja8032026","","","0.71073","MoKα","","0.0471","0.0445","","","0.1161","0.1172","","","","","","1.03","","","","has coordinates","178829","2020-10-21","18:00:00",""
"4115785","20.8599","0.0009","12.1728","0.0005","22.338","0.001","90","","102.134","0.002","90","","5545.4","0.4","173.2","","173.2","","","","","","","","","7","P 1 2 1","P 2y","3","","","","- C63 H69 B F K N2 O7 -","- C63 H66 B F K N2 O7 -","- C252 H264 B4 F4 K4 N8 O28 -","4","2","","Shigehiro Yamaguchi; Seiji Akiyama; Kohei Tamao","Colorimetric Fluoride Ion Sensing by Boron-Containing π-Electron Systems","Journal of the American Chemical Society","2001","123","","11372","11375","10.1021/ja015957w","","","0.7107","MoKα","","0.0641","0.0641","","","0.0843","0.0843","","","","","","1.235","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4123921","14.88","","10.09","","10.93","","90","","96.16","","90","","1631.55","","","","","","","","","","","","","2","P 1 2 1","P 2y","3","","Sm3 C70","","- C70 Sm3 -","- C70 Sm3 -","- C140 Sm6 -","2","1","","Chen, X.H.; Chi, D.H.; Liu, Z.S.; Takenobu, T.; Sun, Z.; Iwasa, Y.","Synthesis, structure, and transport properties of novel fullerides A3 C70 (A = Ba and Sm)","Journal of the American Chemical Society","2000","122","","5729","5732","","","","","","","","","","","","","","","","","","","","","","has coordinates","140525","2020-10-21","18:00:00",""
"4129497","16.054","0.009","10.101","0.006","25.826","0.014","90","","98.59","0.04","90","","4141","4","120","2","120","2","","","","","","","","5","P 1 2 1","P 2y","3","","","","- C21 H26 N2 O5 S -","- C21 H26 N2 O5 S -","- C168 H208 N16 O40 S8 -","8","4","","Lee, Ansoo; Kim, Hyunwoo","Rhodium-Catalyzed Asymmetric 1,4-Addition of α,β-Unsaturated Imino Esters Using Chiral Bicyclic Bridgehead Phosphoramidite Ligands.","Journal of the American Chemical Society","2015","137","35","11250","11253","10.1021/jacs.5b07034","","","0.71073","MoKα","","0.2727","0.1269","","","0.2874","0.3825","","","","","","0.98","","","","has coordinates","240204","2020-10-21","18:00:00",""
"4129524","27.4515","0.0019","11.2982","0.001","37.173","0.003","90","","90.008","0.005","90","","11529.3","1.6","296","2","296","2","","","","","","","","8","P 1 2 1","P 2y","3","","","","- C300 H300 Co6 F6 N12 O48 Ru6 S6 -","- C164 Co2 F5 N8 O34 Ru8 S4 -","- C328 Co4 F10 N16 O68 Ru16 S8 -","2","1","","Ryu, Ji Yeon; Park, Yu Jin; Park, Hyoung-Ryun; Saha, Manik Lal; Stang, Peter J.; Lee, Junseong","Ruthenium-Cobalt Bimetallic Supramolecular Cages via a Less Symmetric Tetrapyridyl Metalloligand and the Effect of Spacer Units.","Journal of the American Chemical Society","2015","137","40","13018","13023","10.1021/jacs.5b07625","","","0.71073","MoKα","","0.2832","0.234","","","0.5068","0.5298","","","","","","1.936","","","","has coordinates","240231","2020-10-21","18:00:00",""
"4131880","18.981","0.005","25.97","0.007","21.424","0.006","90","","110.983","0.004","90","","9860","5","100","2","100","2","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C260 H378 Cl12 N56 O71.5 S14 -","- C260 H378 Cl12 N56 O71.5 S14 -","- C260 H378 Cl12 N56 O71.5 S14 -","1","0.5","","Teng, Peng; Niu, Zheng; She, Fengyu; Zhou, Mi; Sang, Peng; Gray, Geoffrey M.; Verma, Gaurav; Wojtas, Lukasz; van der Vaart, Arjan; Ma, Shengqian; Cai, Jianfeng","Hydrogen-Bonding-Driven 3D Supramolecular Assembly of Peptidomimetic Zipper.","Journal of the American Chemical Society","2018","140","17","5661","5665","10.1021/jacs.7b11997","","","0.44281","synchrotron","","0.1665","0.1308","","","0.3394","0.3905","","","","","","1.029","","","","has coordinates,has disorder","241974","2020-10-21","18:00:00",""
"4132597","18.3929","0.0016","9.5949","0.0008","18.9878","0.0017","90","","96.359","0.005","90","","3330.3","0.5","250","2","249.99","","","","","","","","","7","P 1 2 1","P 2y","3","","","","- C34 H34 Cl Cu Fe N2 O -","- C34 H34 Cl Cu Fe N2 O -","- C136 H136 Cl4 Cu4 Fe4 N8 O4 -","4","2","","Schwamb, C. Benjamin; Fitzpatrick, Keegan P.; Brueckner, Alexander C.; Richardson, H. Camille; Cheong, Paul H.-Y.; Scheidt, Karl A.","Enantioselective Synthesis of α-Amidoboronates Catalyzed by Planar-Chiral NHC-Cu(I) Complexes.","Journal of the American Chemical Society","2018","140","34","10644","10648","10.1021/jacs.8b05045","","","1.54178","CuKα","","0.134","0.0691","","","0.163","0.2034","","","","","","0.972","","","","has coordinates","242543","2020-10-21","18:00:00",""
"4132943","25.1525","0.0004","5.53398","0.00004","27.2474","0.0004","90","","117.465","0.0019","90","","3365.19","0.1","100","2","100","2","","","","","","","","4","P 1 2 1","P 2y","3","","","","- C34 H42 F6 O4 -","- C34 H42 F6 O4 -","- C136 H168 F24 O16 -","4","2","","Liu, Wenbin; Ren, Zhi; Bosse, Aaron T.; Liao, Kuangbiao; Goldstein, Elizabeth L.; Bacsa, John; Musaev, Djamaladdin G.; Stoltz, Brian M.; Davies, Huw M. L.","Catalyst-Controlled Selective Functionalization of Unactivated C-H Bonds in the Presence of Electronically Activated C-H Bonds.","Journal of the American Chemical Society","2018","140","38","12247","12255","10.1021/jacs.8b07534","","x-ray","1.54184","CuKα","","0.0412","0.0363","","","0.0853","0.0885","","","","","","0.985","","","","has coordinates","242806","2020-10-21","18:00:00",""
"4133375","39.73","0.008","20.462","0.004","40.363","0.008","90","","90.8","0.03","90","","32810","11","100","2","100","2","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C36 H508 Ce4 Mo132 N18 O629 -","- C36 H54 Ce4.5 Mo132 N18 O559.4 -","- C72 H108 Ce9 Mo264 N36 O1118.8 -","2","1","","Xuan, Weimin; Pow, Robert; Watfa, Nancy; Zheng, Qi; Surman, Andrew J.; Long, De-Liang; Cronin, Leroy","Stereoselective Assembly of Gigantic Chiral Molybdenum Blue Wheels Using Lanthanide Ions and Amino Acids.","Journal of the American Chemical Society","2019","141","3","1242","1250","10.1021/jacs.8b09750","","","0.6889","Synchrotron","","0.0723","0.067","","","0.2026","0.2086","","","","","","1.025","","","","has coordinates,has disorder","243181","2020-10-21","18:00:00",""
"4319674","8.1434","0.0009","11.4343","0.0012","10.0905","0.0011","90","","107.06","0.002","90","","898.22","0.17","296","2","296","2","","","","","","","hydrothermal synthesis","6","P 1 2 1","P 2y","3","","","","- C30 H30 N6 O16 P4 V2 -","- C30 H26 N6 O16 P4 V2 -","- C30 H26 N6 O16 P4 V2 -","1","0.5","","Ching-Hui Huang; Li-Hsun Huang; Kwang-Hwa Lii","Synthesis and Structure of (4,4'-H2bpy)[V2(HPO4)4(4,4'-bpy)2], a Novel Two-Dimensional Network Compound","Inorganic Chemistry","2001","40","","2625","2627","10.1021/ic001169g","","","0.71073","MoKα","","0.0581","0.0449","","0.1096","0.1034","","","","1.075","1.111","1.111","","","","","has coordinates","179276","2020-10-21","18:00:00",""
"4325464","13.31","0.0003","11.6027","0.0002","15.9378","0.0004","90","","103.807","0.002","90","","2390.19","0.09","100","2","100","2","","","","","","","","5","P 1 2 1","P 2y","3","","","","- C50 H54 Fe N6 O8.5 -","- C50.75 H42 Fe N6 O7.75 -","- C101.5 H84 Fe2 N12 O15.5 -","2","1","","Lihong Li; Jan M. Becker; Laura E. N. Allan; Guy J. Clarkson; Scott S. Turner; Peter Scott","Structural and Electronic Modulation of Magnetic Properties in a Family of Chiral Iron Coordination Polymers","Inorganic Chemistry","2011","50","","5925","5935","10.1021/ic102291r","","","0.71073","MoKα","","0.0805","0.0561","","","0.1342","0.1413","","","","","","0.975","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4326197","9.6639","0.0012","9.6379","0.0012","18.926","0.002","90","","98.266","0.002","90","","1744.4","0.4","173","2","173","2","","","","","","","","7","P 1 2 1","P 2y","3","08123zz","","","- C20 H43 Cl Gd N4 Na2 O15 -","- C20 H43 Cl Gd N4 Na2 O15 -","- C40 H86 Cl2 Gd2 N8 Na4 O30 -","2","1","","Silvio Aime; Mauro Botta; Zoltán Garda; Benjamin E. Kucera; Gyula Tircso; Victor G. Young; Mark Woods","Properties, Solution State Behavior, and Crystal Structures of Chelates of DOTMA","Inorganic Chemistry","2011","50","","7955","7965","10.1021/ic2012827","","","0.71073","MoKα","","0.0426","0.0355","","","0.0813","0.0837","","","","","","0.992","","","","has coordinates","270074","2021-10-24","17:53:43",""
"4330475","11.621","0.01","4.968","0.005","19.669","0.013","90","","107.16","0.06","90","","1085","1.6","293","","293","","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C4 H6 Mn2 O8 P2 S -","- C4 H6 Mn2 O8 P2 S -","- C16 H24 Mn8 O32 P8 S4 -","4","2","","Jean-Michel Rueff; Olivier Perez; Alain Pautrat; Nicolas Barrier; Gary B. Hix; Sylvie Hernot; Hélène Couthon-Gourvès; Paul-Alain Jaffrès","Structural Study of Hydrated/Dehydrated Manganese Thiophene-2,5-diphosphonate Metal Organic Frameworks, Mn2(O3P-C4H2S-PO3).2H2O","Inorganic Chemistry","2012","51","","10251","10261","10.1021/ic301187y","","","0.71069","MoKα","","0.2076","0.039","","","0.0389","0.0612","","","","1.59","1.59","1.55","","","","has coordinates,has Fobs","176467","2020-10-21","18:00:00",""
"4341389","7.793","0.004","5.379","0.003","29.962","0.015","90","","93.68","0.007","90","","1253.4","1.1","200","2","200","2","","","","","","","","7","P 1 2 1","P 2y","3","","","","- C36 H76 Br N4 O15 Pt S2 -","- C36 H76 Br N4 O15 Pt S2 -","- C36 H76 Br N4 O15 Pt S2 -","1","0.5","","Kumagai, Shohei; Iguchi, Hiroaki; Takaishi, Shinya; Breedlove, Brian K.; Yamashita, Masahiro; Matsuzaki, Hiroyuki; Okamoto, Hiroshi; Kato, Kenichi; Takata, Masaki","Continuous control of optical gaps in quasi-one-dimensional bromide-bridged platinum complexes by utilizing chemical pressure.","Inorganic chemistry","2014","53","21","11764","11769","10.1021/ic502071u","","","0.71073","MoKα","","0.0347","0.0341","","","0.0825","0.0829","","","","","","1.035","","","","has coordinates,has disorder","179516","2020-10-21","18:00:00",""
"4349377","9.9831","0.0005","13.6626","0.0006","10.1235","0.0005","90","","90.926","0.006","90","","1380.62","0.11","213","2","213","2","","","","","","","","5","P 1 2 1","P 2y","3","","bis-[4-(4-carboxyphenyl)-1,2,4-triazole-N1,N2] dodecaoxidotetramolybdenum(VI) Hemihydrate","","- C18 H15 Mo4 N6 O16.5 -","- C18 H14 Mo4 N6 O16.5 -","- C36 H28 Mo8 N12 O33 -","2","1","","Lysenko, Andrey B.; Senchyk, Ganna A.; Domasevitch, Konstantin V.; Kobalz, Merten; Krautscheid, Harald; Cichos, Jakub; Karbowiak, Miroslaw; Neves, Patrícia; Valente, Anabela A.; Gonçalves, Isabel S","Triazolyl, Imidazolyl, and Carboxylic Acid Moieties in the Design of Molybdenum Trioxide Hybrids: Photophysical and Catalytic Behavior.","Inorganic chemistry","2017","56","8","4380","4394","10.1021/acs.inorgchem.6b02986","","","0.71073","MoKα","","0.016","0.0139","","","0.0305","0.0307","","","","","","0.921","","","","has coordinates","288505","2023-12-22","15:12:02",""
"4500046","14.5833","0.0003","12.0045","0.0002","17.6323","0.0003","90","","104.137","0.001","90","","2993.32","0.1","200","2","200","2","","","","","","","Synthesized by the authors. See text","5","P 1 2 1","P 2y","3","","","","- C34 H36 B N O6 -","- C34 H36 B N O6 -","- C136 H144 B4 N4 O24 -","4","2","","Emilie Voisin; Thierry Maris; James D. Wuest","Crystal Structures of Spiroborates Derived from 2,2'-Dihydroxybiphenyl","Cryst. Growth & Design","2008","8","","308","318","10.1021/cg700803k","","","1.54178","CuKα","","0.0471","0.0443","","","0.1251","0.1297","","","","","","1.058","","","","has coordinates","179531","2020-10-21","18:00:00",""
"4506138","10.7263","0.0016","9.0056","0.0013","12.9899","0.0019","90","","104.047","0.003","90","","1217.3","0.3","293","2","293","2","","","","","","","","5","P 1 2 1","P 2y","3","","","","- C41 H30 N4 O14 Zn2 -","- C41 H30 N4 O14 Zn2 -","- C41 H30 N4 O14 Zn2 -","1","0.5","","Hu, Jin-Song; Yao, Xiao-Qiang; Zhang, Ming-Dao; Qin, Ling; Li, Yi-Zhi; Guo, Zi-Jian; Zheng, He-Gen; Xue, Zi-Ling","Syntheses, Structures, and Characteristics of Four New Metal‒Organic Frameworks Based on Flexible Tetrapyridines and Aromatic Polycarboxylate Acids","Crystal Growth & Design","2012","12","7","3426","","10.1021/cg201362x","","","0.71073","MoKα","","0.0491","0.0419","","","0.0858","0.088","","","","","","0.962","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4506979","13.0778","0.001","9.3016","0.0007","16.7013","0.0012","90","","107.963","0.002","90","","1932.6","0.3","100","2","100","2","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C34 H38 Cl4 N8 O2 Zn2 -","- C34 H38 Cl4 N8 O2 Zn2 -","- C68 H76 Cl8 N16 O4 Zn4 -","2","1","","Banerjee, Subhabrata; Adarsh, N. N.; Dastidar, Parthasarathi","Solvent-Driven Structural Diversities in ZnIICoordination Polymers and Complexes Derived from Bis-pyridyl Ligands Equipped with a Hydrogen-Bond-Capable Urea Backbone","Crystal Growth & Design","2012","12","12","6061","","10.1021/cg301190d","","","0.71073","MoKα","","0.0483","0.0361","","","0.069","0.0737","","","","","","0.967","","","","has coordinates","179605","2020-10-21","18:00:00",""
"6000440","11.704","","5.82","","12.16","","90","","100.9","","90","","813.36","","","","","","","","","","","","","5","P 1 2 1","","","","","","- Bi12 Mo3 O34 Te V2 -","","","","","","Castro, A.; Enjalbert, R.; Baules, P.; Galy, J.","Synthesis and structural evolution of the solid solution Bi(Bi12-xTexO14)Mo4-xV1+xO20 (O <= x <= 2.5)","Journal of Solid State Chemistry","1998","139","","185","193","10.1006/jssc.1998.7831","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"7005312","13.7908","0.0003","10.3096","0.0002","14.7425","0.0003","90","","96.5009","0.0011","90","","2082.58","0.07","150","2","150","2","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C33 H29 Cl3 Cr3 N20 O1.5 -","- C33 H26 Cl2.99 Cr3 N20 O1.5 -","- C66 H52 Cl5.98 Cr6 N40 O3 -","2","1","","Ismayilov, Rayyat Huseyn; Wang, Wen-Zhen; Lee, Gene-Hsiang; Wang, Rui-Ren; Liu, Isiah Po-Chun; Yeh, Chen-Yu; Peng, Shie-Ming","New versatile ligand family, pyrazine-modulated oligo-alpha-pyridylamino ligands, from coordination polymer to extended metal atom chains.","Dalton transactions (Cambridge, England : 2003)","2007","","27","2898","2907","10.1039/b700533d","","","0.71073","MoKα","","0.0908","0.0591","","","0.1604","0.1788","","","","","","1.018","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7019891","12.6724","0.0006","9.9767","0.0003","20.6665","0.001","90","","96.217","0.004","90","","2597.47","0.19","293","2","293","2","","","","","","","","5","P 1 2 1","P 2y","3","","","","- C58 H46 Mn2 N4 O13 -","- C58 H45.5 Mn2 N4 O13 -","- C116 H91 Mn4 N8 O26 -","2","1","","He, Wei-Wei; Yang, Jin; Yang, Yan; Liu, Ying-Ying; Ma, Jian-Fang","A series of chiral coordination polymers containing helicals assembled from a new chiral (R)-2-(4'-(4''-carboxybenzyloxy)phenoxy)propanoic acid: syntheses, structures and photoluminescent properties.","Dalton transactions (Cambridge, England : 2003)","2012","41","32","9737","9747","10.1039/c2dt30863k","","","0.71073","MoKα","","0.0694","0.043","","","0.0799","0.0903","","","","","","1.007","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7020649","14.4314","0.0002","9.1152","0.0002","16.7889","0.0001","90","","112.708","0.001","90","","2037.3","0.06","293","2","293","2","","","","","","","","8","P 1 2 1","P 2y","3","","","","- C20 H84 F16 Ga12 N8 O56 P12 Rb4 -","- C20 H64 F16 Ga12 N8 O56 P12 Rb4 -","- C20 H64 F16 Ga12 N8 O56 P12 Rb4 -","1","0.5","","Martineau, Charlotte; Loiseau, Thierry; Beitone, Lionel; Férey, Gérard; Bouchevreau, Boris; Taulelle, Francis","Single-crystal XRD and solid-state NMR structural resolution of a layered fluorinated gallium phosphate: RbGa3(PO4)(2)(HPO4)F4·C5N2H16·2H2O (MIL-145).","Dalton transactions (Cambridge, England : 2003)","2013","42","2","422","431","10.1039/c2dt31464a","","","0.71073","MoKα","","0.1107","0.0611","","","0.137","0.1583","","","","","","0.934","","","","has coordinates","179910","2020-10-21","18:00:00",""
"7049922","14.2643","0.0003","8.4893","0.0002","21.3553","0.0006","90","","108.533","0.001","90","","2451.9","0.1","180","2","180","2","","","","","","","","8","P 1 2 1","P 2y","3","","","","- C21 H24 F6 N3 O4 P Ru S -","- C21 H24 F6 N3 O4 P Ru S -","- C84 H96 F24 N12 O16 P4 Ru4 S4 -","4","2","","Biggs, George S.; O'Neill, Michael J; Carames Mendez, Pablo; Scrase, Thomas G.; Lin, Yulu; Bin-Maarof, Amzar Muzani; Bond, Andrew D.; Boss, Sally R.; Barker, Paul D.","Use of a fluorinated probe to quantitatively monitor amino acid binding preferences of ruthenium(ii) arene complexes.","Dalton transactions (Cambridge, England : 2003)","2019","48","20","6910","6920","10.1039/c8dt05159c","","","0.71073","MoKα","","0.0558","0.0387","","","0.0754","0.08","","","","","","0.999","","","","has coordinates","224232","2020-10-21","18:00:00",""
"7057589","11.727","0.002","7.3404","0.0015","13.67","0.003","90","","90.36","0.03","90","","1176.7","0.4","153","2","153","2","","","","","","","","4","P 1 2 1","P 2y","3","","","","- C8 H20 N30 O4 -","- C8 H20 N30 O4 -","- C16 H40 N60 O8 -","2","1","","Zhao, Baojing; Li, Xingye; Wang, Piaopiao; Ding, Yongzhi; Zhou, Zhiming","A novel facile transformation to 1,2-bis(3-nitro-1-(1H-tetrazol-5-yl)-1H-1,2,4-triazol-5-yl)hydrazine salts","New Journal of Chemistry","2018","42","17","14087","","10.1039/C8NJ01180J","","","0.71073","MoKα","","0.0604","0.0532","","","0.105","0.1221","","","","","","1.131","","","","has coordinates","230286","2020-10-21","18:00:00",""
"7103476","14.804","0.003","10.428","0.003","27.942","0.006","90","","100.501","0.015","90","","4241.3","1.7","100","2","100","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- C18 H32 B10 -","- C18 H32 B10 -","- C144 H256 B80 -","8","4","","Hutton, Brian W; MacIntosh, Fraser; Ellis, David; Herisse, Fabien; Macgregor, Stuart A; McKay, David; Petrie-Armstrong, Victoria; Rosair, Georgina M; Perekalin, Dmitry S; Tricas, Hugo; Welch, Alan J","Unprecedented steric deformation of ortho-carborane.","Chemical communications (Cambridge, England)","2008","","42","5345","5347","10.1039/b810702e","","","0.71073","MoKα","","0.1709","0.0621","","","0.1403","0.1947","","","","","","1.016","","","","has coordinates","180137","2020-10-21","18:00:00",""
"7116316","24.876","0.0015","13.2663","0.0007","26.3877","0.0015","90","","102.292","0.002","90","","8508.6","0.8","100","2","100","2","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C368 H502 Cl8 N48 O3 Zn8 -","- C364 H488 N48 Zn8 -","- C364 H488 N48 Zn8 -","1","0.5","","Sk Asif Ikbal; Sanfaori Brahma; Sankar Prasad Rath","Step-wise induction, amplification and inversion of molecular chirality through the coordination of chiral diamines with Zn(II) bisporphyrin","Chem.Commun.","2015","51","","895","","10.1039/C4cc07955H","","","0.71073","MoKα","","0.1285","0.0727","","","0.1463","0.1718","","","","","","0.939","","","","has coordinates,has disorder","180277","2020-10-21","18:00:00",""
"7121497","23.5616","0.0011","10.817","0.0004","28.5728","0.0009","90","","90.096","0.003","90","","7282.2","0.5","296","2","296.15","","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C86 H30 N2 O52 S13.97 Zn12 -","- C86 H30 N2 O51 S13.8852 Zn12 -","- C172 H60 N4 O102 S27.7704 Zn24 -","2","1","","Kusaka, Shinpei; Matsuda, Ryotaro; Kitagawa, Susumu","Generation of thiyl radicals in a zinc(ii) porous coordination polymer by light-induced post-synthetic deprotection.","Chemical communications (Cambridge, England)","2018","54","38","4782","4785","10.1039/c8cc01837e","","","0.71075","MoKα","","0.1656","0.1032","","","0.2637","0.3119","","","","","","1.037","","","","has coordinates,has disorder","228595","2020-10-21","18:00:00",""
"7121498","23.7128","0.0004","10.805","0.0002","28.5974","0.0005","90","","90.017","0.002","90","","7327.1","0.2","103","2","103.15","","","","","","","","","5","P 1 2 1","P 2y","3","","","","- C92 H66 O52 S20 Zn12 -","- C92 H66 O52 S20 Zn12 -","- C184 H132 O104 S40 Zn24 -","2","1","","Kusaka, Shinpei; Matsuda, Ryotaro; Kitagawa, Susumu","Generation of thiyl radicals in a zinc(ii) porous coordination polymer by light-induced post-synthetic deprotection.","Chemical communications (Cambridge, England)","2018","54","38","4782","4785","10.1039/c8cc01837e","","","0.71075","MoKα","","0.0678","0.0594","","","0.1542","0.1629","","","","","","1.036","","","","has coordinates","228595","2020-10-21","18:00:00",""
"7125214","8.934","0.0009","5.1587","0.0005","43.225","0.004","90","","93","0.007","90","","1989.4","0.3","100","2","100","2","","","","","","","","4","P 1 2 1","P 2y","3","VCINA2","","","- C18 H20 N4 O8 -","- C18 H20 N4 O8 -","- C72 H80 N16 O32 -","4","2","","Wang, Jian-Rong; Bao, Junjie; Fan, Xiaowu; Dai, Wenjuan; Mei, Xuefeng","pH-Switchable vitamin B<sub>9</sub> gels for stoichiometry-controlled spherical co-crystallization.","Chemical communications (Cambridge, England)","2016","52","92","13452","13455","10.1039/c6cc07701c","","","0.71073","MoKα","","0.082","0.0492","","","0.0815","0.0922","","","","","","1.022","","","","has coordinates","234605","2020-10-21","18:00:00",""
"7131944","19.0357","","8.0591","","19.0655","","90","","112.481","","90","","2702.58","","298","","298","","","","100","","","","","7","P 1 2 1","P 2y","3","SIFSIX","[Cu2(Cu(pyac)2)2(SiF6)]n","","- C40 H40 Cu3 F6 N4 O8 Si -","- C40 H40 Cu3 F6 N4 O8 Si -","- C40 H40 Cu3 F6 N4 O8 Si -","1","0.5","","Tous-Granados , Alberto M.; Hernandez-Maldonado, Arturo J.","A SIFSIX-MOF constructed from a metalloligand yields enhanced stability for selective CO2 adsorption","Chemical Communications","2023","","","","","10.1039/D3CC02683C","powder diffraction","x-ray","1.5418","CuKα","","","","","","0.15463","","0.78729","","7.158","","","","","","","has coordinates","285365","2023-07-27","21:57:13",""
"7159165","14.621","0.005","7.59","0.002","25.12","0.007","90","","99.705","0.01","90","","2747.8","1.4","294","2","294","2","","","","","","","","4","P 1 2 1","P 2y","3","ERJ-724","","","- C27 H31 N5 O4 -","- C27 H31 N5 O4 -","- C108 H124 N20 O16 -","4","2","","Bege, Miklós; Herczeg, Mihály; Bereczki, Ilona; Debreczeni, Nóra; Bényei, Attila; Herczegh, Pál; Borbás, Anikó","Triaza-tricyclanos - synthesis of a new class of tricyclic nucleoside analogues by stereoselective cascade cyclocondensation.","Organic & biomolecular chemistry","2023","21","10","2213","2219","10.1039/d3ob00154g","","x-ray","0.71073","MoKα","","0.1448","0.0804","","","0.1737","0.2046","","","","","","1.088","","","","has coordinates","283434","2023-05-05","03:10:21",""
"7159476","10.768","0.003","11.588","0.003","31.149","0.007","90","","98.37","0.02","90","","3845.4","1.7","100","2","100","2","","","","","","","","5","P 1 2 1","P 2y","3","","","","- C46 H42 N O7 P -","- C46 H42 N O7 P -","- C184 H168 N4 O28 P4 -","4","2","","Gbubele, Joseph D.; Misiaszek, Tomasz; Siczek, Miłosz; Olszewski, Tomasz K.","α-Amido sulphones as useful intermediates in the preparation of <i>C</i>-chiral α-aminophosphonates and α-aminophosphonic acids.","Organic & biomolecular chemistry","2023","21","30","6180","6191","10.1039/d3ob00924f","","x-ray","1.54184","CuKα","","0.0478","0.0463","","","0.1197","0.1206","","","","","","1.112","","","","has coordinates","285525","2023-08-05","09:33:22",""
"7214909","25.4155","0.0002","18.8099","0.0002","29.8228","0.0003","90","","93.6325","0.0006","90","","14228.5","0.2","150","2","150","2","","","","","","","","6","P 1 2 1","P 2y","3","","","","- C164 H312 Dy5 N115 O163 S4 -","- C164 H185 Dy5 N115 O163 S4 -","- C328 H370 Dy10 N230 O326 S8 -","2","1","","Thuéry, Pierre","Supramolecular assemblies built from lanthanide ammoniocarboxylates and cucurbit[6]uril","CrystEngComm","2012","14","23","8128","","10.1039/c2ce25915j","","","0.71073","MoKα","","0.0707","0.0666","","","0.1868","0.1901","","","","","","1.046","","","","has coordinates","180480","2020-10-21","18:00:00",""
"7215921","12.8936","0.0011","6.6821","0.0005","17.1763","0.0013","90","","108.031","0.002","90","","1407.17","0.19","296","2","296","2","","","","","","","","4","P 1 2 1","P 2y","3","","","","- C10 N3 O7.5 S -","- C10 N3 O7.5 S -","- C40 N12 O30 S4 -","4","2","","Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.","Synthon transferability probed with IR spectroscopy: cytosine salts as models for salts of lamivudine","CrystEngComm","2014","16","22","4732","","10.1039/c3ce42156b","","","0.71073","MoKα","","0.1282","0.1174","","","0.3467","0.3622","","","","","","1.687","","","","has coordinates","180490","2020-10-21","18:00:00",""
"7707784","19.96","0.003","8.349","0.002","20.342","0.004","90","","90.642","0.013","90","","3389.7","1.2","150","10","150","10","","","","","","","","5","P 1 2 1","P 2y","3","","Zn salen cyclohexyldiamine (R,R) [4]helicene","","- C88 H68 N4 O6 Zn2 -","- C88 H68 N4 O6 Zn2 -","- C176 H136 N8 O12 Zn4 -","2","1","","Savchuk, Mariia; Vertueux, Steven; Cauchy, Thomas; Loumaigne, Matthieu; Zinna, Francesco; Di Bari, Lorenzo; Zigon, Nicolas; Avarvari, Narcis","Schiff-base [4]helicene Zn(II) complexes as chiral emitters.","Dalton transactions (Cambridge, England : 2003)","2021","50","30","10533","10539","10.1039/d1dt01752g","","x-ray","1.54184","CuKα","","0.2592","0.0853","","","0.1557","0.2361","","","","","","0.937","","","","has coordinates","268784","2021-09-06","11:19:19",""
"7711591","19.2084","0.0004","10.2197","0.0003","19.4085","0.0006","90","","104.758","0.003","90","","3684.28","0.18","150","0.14","150","0.14","","","","","","","","7","P 1 2 1","P 2y","3","","","","- C58 H68 Cu F6 N8 O14 S2 -","- C58 H64 Cu F6 N8 O14 S2 -","- C116 H128 Cu2 F12 N16 O28 S4 -","2","1","","Pantalon Juraj, Natalija; Tandarić, Tana; Tadić, Vanja; Perić, Berislav; Moreth, Dominik; Schatzschneider, Ulrich; Brozovic, Anamaria; Vianello, Robert; Kirin, Srećko I.","Tuning the coordination properties of chiral pseudopeptide bis(2-picolyl)amine and iminodiacetamide ligands in Zn(ii) and Cu(ii) complexes","Dalton Transactions","2022","","","","","10.1039/D2DT02895F","","","1.54184","CuKα","","0.105","0.0974","","","0.2806","0.2961","","","","","","1.164","","","","has coordinates,has disorder","278841","2022-10-27","22:57:19",""
"7712227","3.8184","0.0005","7.2998","0.0009","25.44","0.003","90","","90.026","0.007","90","","709.1","0.15","298","2","298","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- K4 O35 W11 -","- K4.002 O35 W11 -","- K4.002 O35 W11 -","1","0.5","","Dutton, Jason Laurence; Sharp-Bucknall, Lachlan; Sceney, Marcus; White, Keith Forrest","Synthesis, structural characterization, reactivity and catalytic activity of mixed halo/triflate ArI(OTf)(X) species","Dalton Transactions","2023","","","","","10.1039/D3DT00275F","","","0.71073","MoKα","","0.0652","0.0632","","","0.1577","0.1599","","","","","","1.082","","","","has coordinates","280713","2023-01-31","23:56:42",""
"7712228","7.3142","0.0005","3.8123","0.0003","31.947","0.002","90","","96.472","0.003","90","","885.13","0.11","298","2","298","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- K2 O22 W7 -","- K2.0005 O22 W7 -","- K4.001 O44 W14 -","2","1","","Dutton, Jason Laurence; Sharp-Bucknall, Lachlan; Sceney, Marcus; White, Keith Forrest","Synthesis, structural characterization, reactivity and catalytic activity of mixed halo/triflate ArI(OTf)(X) species","Dalton Transactions","2023","","","","","10.1039/D3DT00275F","","","0.71073","MoKα","","0.0567","0.0548","","","0.1346","0.136","","","","","","1.087","","","","has coordinates","280713","2023-01-31","23:56:42",""
"7712229","7.3357","0.0005","3.8684","0.0003","26.4516","0.0018","90","","97.962","0.003","90","","743.39","0.09","293","2","293","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- Cs4 O35 W11 -","- Cs3.998 O35 W11 -","- Cs3.998 O35 W11 -","1","0.5","","Dutton, Jason Laurence; Sharp-Bucknall, Lachlan; Sceney, Marcus; White, Keith Forrest","Synthesis, structural characterization, reactivity and catalytic activity of mixed halo/triflate ArI(OTf)(X) species","Dalton Transactions","2023","","","","","10.1039/D3DT00275F","","","0.71073","MoKα","","0.055","0.0513","","","0.126","0.1289","","","","","","1.044","","","","has coordinates","280713","2023-01-31","23:56:42",""
"7712230","7.3114","0.0008","3.8154","0.0004","25.877","0.003","90","","98.109","0.003","90","","714.65","0.14","293","2","293","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- O35 Tl4 W11 -","- O35 Tl4 W11 -","- O35 Tl4 W11 -","1","0.5","","Dutton, Jason Laurence; Sharp-Bucknall, Lachlan; Sceney, Marcus; White, Keith Forrest","Synthesis, structural characterization, reactivity and catalytic activity of mixed halo/triflate ArI(OTf)(X) species","Dalton Transactions","2023","","","","","10.1039/D3DT00275F","","","0.71073","MoKα","","0.0534","0.0527","","","0.1368","0.1378","","","","","","1.08","","","","has coordinates","280713","2023-01-31","23:56:42",""
"7712231","3.8369","0.0003","7.3201","0.0005","25.6712","0.0016","90","","90.006","0.003","90","","721.01","0.09","259","2","259","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- O35 Rb4 W11 -","- O35 Rb4 W11 -","- O35 Rb4 W11 -","1","0.5","","Dutton, Jason Laurence; Sharp-Bucknall, Lachlan; Sceney, Marcus; White, Keith Forrest","Synthesis, structural characterization, reactivity and catalytic activity of mixed halo/triflate ArI(OTf)(X) species","Dalton Transactions","2023","","","","","10.1039/D3DT00275F","","","0.71073","MoKα","","0.0622","0.0613","","","0.172","0.1727","","","","","","1.211","","","","has coordinates","280713","2023-01-31","23:56:42",""
"7712484","3.8184","0.0005","7.2998","0.0009","25.44","0.003","90","","90.026","0.007","90","","709.1","0.15","298","2","298","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- K4 O35 W11 -","- K4.002 O35 W11 -","- K4.002 O35 W11 -","1","0.5","","Solodovnikov, Sergey F.; Meshalkin, Arkadiy B.; Sukhikh, Aleksandr S.; Solodovnikova, Zoya A.; Zolotova, Evgeniya S.; Yudin, Vasiliy N.; Kadyrova, Yuliya M.; Khaikina, Elena G.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.; Pugachev, Aleksey M.; Kovtunets, Evgeniy V.","Resolving old problems with layered polytungstates related to hexagonal tungsten bronze: phase formation, structures, crystal chemistry and some properties.","Dalton transactions (Cambridge, England : 2003)","2023","52","9","2770","2785","10.1039/d2dt03895a","","","0.71073","MoKα","","0.0652","0.0632","","","0.1577","0.1599","","","","","","1.082","","","","has coordinates","281204","2023-03-01","09:19:19",""
"7712485","7.3142","0.0005","3.8123","0.0003","31.947","0.002","90","","96.472","0.003","90","","885.13","0.11","298","2","298","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- K2 O22 W7 -","- K2.0005 O22 W7 -","- K4.001 O44 W14 -","2","1","","Solodovnikov, Sergey F.; Meshalkin, Arkadiy B.; Sukhikh, Aleksandr S.; Solodovnikova, Zoya A.; Zolotova, Evgeniya S.; Yudin, Vasiliy N.; Kadyrova, Yuliya M.; Khaikina, Elena G.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.; Pugachev, Aleksey M.; Kovtunets, Evgeniy V.","Resolving old problems with layered polytungstates related to hexagonal tungsten bronze: phase formation, structures, crystal chemistry and some properties.","Dalton transactions (Cambridge, England : 2003)","2023","52","9","2770","2785","10.1039/d2dt03895a","","","0.71073","MoKα","","0.0567","0.0548","","","0.1346","0.136","","","","","","1.087","","","","has coordinates","281204","2023-03-01","09:19:21",""
"7712486","7.3357","0.0005","3.8684","0.0003","26.4516","0.0018","90","","97.962","0.003","90","","743.39","0.09","293","2","293","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- Cs4 O35 W11 -","- Cs3.998 O35 W11 -","- Cs3.998 O35 W11 -","1","0.5","","Solodovnikov, Sergey F.; Meshalkin, Arkadiy B.; Sukhikh, Aleksandr S.; Solodovnikova, Zoya A.; Zolotova, Evgeniya S.; Yudin, Vasiliy N.; Kadyrova, Yuliya M.; Khaikina, Elena G.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.; Pugachev, Aleksey M.; Kovtunets, Evgeniy V.","Resolving old problems with layered polytungstates related to hexagonal tungsten bronze: phase formation, structures, crystal chemistry and some properties.","Dalton transactions (Cambridge, England : 2003)","2023","52","9","2770","2785","10.1039/d2dt03895a","","","0.71073","MoKα","","0.055","0.0513","","","0.126","0.1289","","","","","","1.044","","","","has coordinates","281204","2023-03-01","09:19:21",""
"7712487","7.3114","0.0008","3.8154","0.0004","25.877","0.003","90","","98.109","0.003","90","","714.65","0.14","293","2","293","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- O35 Tl4 W11 -","- O35 Tl4 W11 -","- O35 Tl4 W11 -","1","0.5","","Solodovnikov, Sergey F.; Meshalkin, Arkadiy B.; Sukhikh, Aleksandr S.; Solodovnikova, Zoya A.; Zolotova, Evgeniya S.; Yudin, Vasiliy N.; Kadyrova, Yuliya M.; Khaikina, Elena G.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.; Pugachev, Aleksey M.; Kovtunets, Evgeniy V.","Resolving old problems with layered polytungstates related to hexagonal tungsten bronze: phase formation, structures, crystal chemistry and some properties.","Dalton transactions (Cambridge, England : 2003)","2023","52","9","2770","2785","10.1039/d2dt03895a","","","0.71073","MoKα","","0.0534","0.0527","","","0.1368","0.1378","","","","","","1.08","","","","has coordinates","281204","2023-03-01","09:19:21",""
"7712488","3.8369","0.0003","7.3201","0.0005","25.6712","0.0016","90","","90.006","0.003","90","","721.01","0.09","259","2","259","2","","","","","","","","3","P 1 2 1","P 2y","3","","","","- O35 Rb4 W11 -","- O35 Rb4 W11 -","- O35 Rb4 W11 -","1","0.5","","Solodovnikov, Sergey F.; Meshalkin, Arkadiy B.; Sukhikh, Aleksandr S.; Solodovnikova, Zoya A.; Zolotova, Evgeniya S.; Yudin, Vasiliy N.; Kadyrova, Yuliya M.; Khaikina, Elena G.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.; Pugachev, Aleksey M.; Kovtunets, Evgeniy V.","Resolving old problems with layered polytungstates related to hexagonal tungsten bronze: phase formation, structures, crystal chemistry and some properties.","Dalton transactions (Cambridge, England : 2003)","2023","52","9","2770","2785","10.1039/d2dt03895a","","","0.71073","MoKα","","0.0622","0.0613","","","0.172","0.1727","","","","","","1.211","","","","has coordinates","281204","2023-03-01","09:19:22",""
"7715963","19.981","0.0005","8.7003","0.0002","22.9085","0.0005","90","","99.22","0.002","90","","3930.98","0.16","200","2","199.99","0.1","","","","","","","","6","P 1 2 1","P 2y","3","sodium L-tartrate-bipyridine-chromium(III)","sodium L-tartrate-bipyridine-chromium(III)","","- C28 H39 Cr2 N4 Na O21 -","- C28 H21 Cr2 N4 Na O21 -","- C112 H84 Cr8 N16 Na4 O84 -","4","2","","Dunatov, Marko; Zhao, Zhibo; Žilić, Dijana; Androš Dubraja, Lidija","Homochiral tartrate-bridged dinuclear chromium(III) complex anion with resonance-assisted hydrogen bond for proton conduction","Dalton Transactions","2024","","","","","10.1039/D4DT00783B","","x-ray","1.54184","CuKα","","0.084","0.0753","","","0.2164","0.2244","","","","","","1.089","","","","has coordinates","291763","2024-05-07","22:57:36",""
"7715964","21.0907","0.0006","8.6541","0.0002","22.8011","0.0005","90","","110.661","0.003","90","","3894.02","0.18","103","2","100","2","","","","","","","","6","P 1 2 1","P 2y","3","sodium L-tartrate-bipyridine-chromium(III)","sodium L-tartrate-bipyridine-chromium(III)","","- C28 H39 Cr2 N4 Na O21 -","- C28 H21 Cr2 N4 O12 -","- C112 H84 Cr8 N16 O48 -","4","2","","Dunatov, Marko; Zhao, Zhibo; Žilić, Dijana; Androš Dubraja, Lidija","Homochiral tartrate-bridged dinuclear chromium(III) complex anion with resonance-assisted hydrogen bond for proton conduction","Dalton Transactions","2024","","","","","10.1039/D4DT00783B","","x-ray","1.54184","CuKα","","0.0671","0.0572","","","0.1441","0.1501","","","","","","1.076","","","","has coordinates","291763","2024-05-07","22:57:36",""
"7715965","21.0907","0.0006","8.6541","0.0002","22.8011","0.0005","90","","110.661","0.003","90","","3894.02","0.18","100","2","100","2","","","","","","","","6","P 1 2 1","P 2y","3","sodium L-tartrate-bipyridine-chromium(III)","sodium L-tartrate-bipyridine-chromium(III)","","- C28 H39 Cr2 N4 Na O21 -","- C28 H21 Cr2 N4 Na O21.5 -","- C112 H84 Cr8 N16 Na4 O86 -","4","2","","Dunatov, Marko; Zhao, Zhibo; Žilić, Dijana; Androš Dubraja, Lidija","Homochiral tartrate-bridged dinuclear chromium(III) complex anion with resonance-assisted hydrogen bond for proton conduction","Dalton Transactions","2024","","","","","10.1039/D4DT00783B","","x-ray","1.54184","CuKα","","0.108","0.0967","","","0.2704","0.2857","","","","","","1.173","","","","has coordinates","291763","2024-05-07","22:57:36",""
"9000170","9.596","","8.771","","5.265","","90","","106.93","","90","","423.932","","","","","","","","","","","","","7","P 1 2 1","P 2y","3","","","Omphacite","- Al0.885 Ca1.165 Fe0.31 Mg0.805 Na0.835 O12 Si4 -","- Al0.885 Ca1.165 Fe0.31 Mg0.805 Na0.835 O12 Si4 -","- Al1.77 Ca2.33 Fe0.62 Mg1.61 Na1.67 O24 Si8 -","2","1","","Clark, J. R.; Papike, J. J.","Crystal-chemical characterization of omphacites","American Mineralogist","1968","53","","840","868","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:13:59",""
"9004504","4.556","","13.018","","4.556","","90","","90.15","","90","","270.215","","","","","","","","","","","","Mont Saint-Hilaire, Quebec, Canada","5","P 1 2 1","P 2y","3","","","Thomasclarkite-(Y)","- C H15 Na O12 Y -","- C H15 Na O12 Y -","- C H15 Na O12 Y -","1","0.5","","Grice, J. D.; Gault, R. A.","Thomasclarkite-(Y), a new sodium - rare-earth-element bicarbonate mineral species from Mont Saint-Hilaire, Quebec Note: z-coodinate for OH2 changed.","The Canadian Mineralogist","1998","36","","1293","1300","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:51:37",""
"9006306","4.1605","","4.1294","","7.4211","","90","","101.375","","90","","124.993","","","","","","","","","","","","","2","P 1 2 1","P 2y","3","","","","- O2 Si -","- O2 Si -","- O8 Si4 -","4","2","","Boisen, M. B.; Gibbs, G. V.; Bukowinski, M. S. T.","Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 23","Physics and Chemistry of Minerals","1994","21","","269","284","","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:02",""
"9017684","11.2486","","5.6568","","11.9139","","90","","99.177","","90","","748.391","","","","","","","","","","","","La Fossa crater, Vulcano, Aeolian Islands, Italy","3","P 1 2 1","P 2y","3","","","Leguernite","- Bi12.667 O34 S5 -","- Bi12.6667 O34 S5 -","- Bi12.6667 O34 S5 -","","","","Garavelli, A.; Pinto, D.; Mitolo, D.; Bindi, L.","Leguernite, Bi12.67O14(SO4)5, a new Bi oxysulfate from the fumarole deposit of La Fossa crater, Vulcano, Aeolian Islands, Italy Note: O17 y-coordinate changed to reproduce reported bond lengths","Mineralogical Magazine","2014","78","","1629","1645","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","08:23:33",""