# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-03-13T22:05:30+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'I 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
"1100518","19.522","0.002","5.321","0.001","21.728","0.001","90","","102.53","0.01","90","","2203.27","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C26 H28 N2 O2 -","- C26 H28 N2 O2 -","- C104 H112 N8 O8 -","4","1","","Aurich, Hans Günter; Soeberdt, Michael; Harms, Klaus","Formation of enantiopure β-amino alcohols with a 3-oxa-2,7-diazabicyclo[3.3.0]octane framework","Tetrahedron","1999","55","5","1249","1270","10.1016/s0040-4020(98)01117-x","","","","","","","","","","","","","","","","","","","","","has coordinates","178054","2020-10-21","18:00:00",""
"1100582","11.444","0.001","6.006","0.001","18.591","0.001","90","","91.674","0.01","90","","1277.26","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C26 H34 N2 O7 -","- C52 H74 N4 O15 -","- C104 H148 N8 O30 -","2","0.5","","Baskaran, Subramanian; Aurich, Hans Günter; Biesemeier, Frank; Harms, Klaus","Cycloadducts from highly functionalized nitrones and oximes as ligands in the enantioselective addition of diethylzinc to benzaldehyde","Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999)","1998","","22","3717","3724","10.1039/a806744i","","","","","","","","","","","","","","","","","","","","","has coordinates","177461","2020-10-21","18:00:00",""
"1101224","7.3373","0.001","11.2668","0.0016","8.2369","0.0018","90","","97.387","0.003","90","","675.3","0.2","293","0.2","293","0.2","","","","","","","","4","I 1 2 1","I 2y","5","","Sodium molybdenum tellurium oxide","","- Mo3 Na2 O16 Te3 -","- Mo3 Na2 O16 Te3 -","- Mo6 Na4 O32 Te6 -","2","0.5","","Chi, Eun Ok; Ok, Kang Min; Porter, Yetta; Halasyamani, P. Shiv","Na~2~Te~3~Mo~3~O~16~: A New Molybdenum Tellurite with Second-Harmonic Generating and Pyroelectric Properties","Chemistry of Materials","2006","18","8","2070","2074","10.1021/cm052614e","","","0.71073","MoKα","","0.0337","0.0331","","","0.0886","0.0891","","","","","","1.081","","","","has coordinates","178244","2020-10-21","18:00:00",""
"1501802","11.5246","0.0011","5.8509","0.0006","42.613","0.004","90","","93.203","0.009","90","","2868.9","0.5","152","2","152","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H46 O4 S -","- C30 H46 O4 S -","- C120 H184 O16 S4 -","4","1","","Gawas, Dnyaneshwar; Garcia, Ronald; Huch, Volker; Müller, Rolf","A highly conjugated dihydroxylated C28 steroid from a myxobacterium.","Journal of natural products","2011","74","5","1281","1283","10.1021/np100682c","","","0.71073","MoKα","","0.1385","0.1174","","","0.2733","0.2785","","","","","","2.395","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512331","17.591","0.004","7.9204","0.0017","18.104","0.003","90","","104.474","0.017","90","","2442.3","0.9","153","2","153","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C26 H37 N2 O3.5 S -","- C26 H37 N2 O3.5 S -","- C104 H148 N8 O14 S4 -","4","1","","Nash, Aaron; Soheili, Arash; Tambar, Uttam K.","Stereoselective Synthesis of Functionalized Cyclic Amino Acid Derivatives via a [2,3]-Stevens Rearrangement and Ring-Closing Metathesis","Organic Letters","2013","15","18","4770","","10.1021/ol402129h","","","0.71075","MoKα","","0.0688","0.0567","","","0.1226","0.1306","","","","","","1.065","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1513819","15.1901","0.0005","5.6134","0.0002","39.9231","0.0017","90","","93.453","0.003","90","","3398","0.2","100","","100","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C32 H50 N2 O3 S -","- C32 H50 N2 O3 S -","- C128 H200 N8 O12 S4 -","4","1","","Davies, Stephen G.; Fletcher, Ai M.; Roberts, Paul M.; Shah, Rushabh S.; Thompson, Amber L.; Thomson, James E.","(-)-(2S,3R,Z)-Nakinadine A: First Asymmetric Synthesis and Absolute Configuration Assignment.","Organic letters","2014","16","5","1354","1357","10.1021/ol500096r","","","0.6889","synchrotron","","0.0767","0.0672","","0.2067","0.1881","0.2067","","","","","","1.0026","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1516605","13.9471","0.0018","8.2238","0.001","19.675","0.002","90","","93.918","0.003","90","","2251.4","0.5","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C25 H36 O5 -","- C25 H36 O5 -","- C100 H144 O20 -","4","1","","Williams, Russell B.; Du, Lin; Norman, Vanessa L.; Goering, Matt G.; O'Neil-Johnson, Mark; Woodbury, Scott; Albrecht, Matthew A.; Powell, Douglas R.; Cichewicz, Robert H.; Eldridge, Gary R.; Starks, Courtney M.","Diterpenes from the Endangered Goldenrod Solidago shortii.","Journal of natural products","2014","77","6","1438","1444","10.1021/np500178s","","","0.71073","MoKα","","0.0616","0.0507","","","0.1184","0.1269","","","","","","1.003","","","","has coordinates","288505","2023-12-22","15:12:00",""
"1519895","6.7095","0.0003","4.7163","0.0003","20.0338","0.0013","90","","92.902","0.004","90","","633.14","0.06","120","2","120","2","","","","","","","","4","I 1 2 1","I 2y","5","","N,N'-bis(3-Nitrophenyl)urea","","- C13 H10 N4 O5 -","- C13 H10 N4 O5 -","- C26 H20 N8 O10 -","2","0.5","","Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.","N,N'-bis(3-Nitrophenyl)urea","Crystal Structure Report Archive","2008","","","687","","","","","0.71073","MoKα","","0.0567","0.0444","","","0.0853","0.0927","","","","","","1.125","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1519942","24.576","0.005","7.754","0.005","24.641","0.005","90","","90.19","0.01","90","","4696","3","","","293","","","","","","","","","5","I 1 2 1","I 2y","5","","","liskeardite","- Al29.2 As18 Fe2.8 H190 O188 -","- Al29.164 As18 Fe2.836 O188.24 -","- Al29.164 As18 Fe2.836 O188.24 -","1","0.25","","Grey, I. E.; Mumme, W. G.; Macrae, C. M.; Caradoc-Davies, T.; Price, J. R.; Rumsey, M. S.; Mills, S. J.","Chiral edge-shared octahedral chains in liskeardite, [(Al,Fe)~32~(AsO~4~)~18~(OH)~42~(H~2~O)~22~]·52H~2~O, an open framework mineral with a pharmacoalumite-related structure","Mineralogical Magazine","2013","77","8","3125","3135","10.1180/minmag.2013.077.8.07","","x-ray","0.71073","MoKα","","0.081","0.0588","","","0.0745","0.0808","","","","1.08","1.08","1.02","","","","has coordinates,has Fobs","137320","2020-10-21","18:00:00",""
"1529066","16.9971","0.0011","9.2681","0.0004","25.8496","0.0017","90","","99.408","0.006","90","","4017.3","0.4","123","2","123","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C36 H52 N8 O9 -","- C36 H52 N8 O9 -","- C144 H208 N32 O36 -","4","1","","Bartoloni, Marco; Jin, Xian; Marcaida, Maria José; Banha, João; Dibonaventura, Ivan; Bongoni, Swathi; Bartho, Kathrin; Gräbner, Olivia; Sefkow, Michael; Darbre, Tamis; Reymond, Jean-Louis","Bridged bicyclic peptides as potential drug scaffolds: synthesis, structure, protein binding and stability","Chem. Sci.","2015","6","10","5473","","10.1039/C5SC01699A","","","0.71073","MoKα","","0.1457","0.0892","","","0.2133","0.2361","","","","","","0.981","","","","has coordinates","170946","2020-10-21","18:00:00",""
"1533746","11.233","","5.4096","","11.233","","90","","95.13","","90","","679.851","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","Bi6.154 Ti0.846 O8 (P O4)2","","- Bi6.154 O16 P2 Ti0.846 -","- Bi6.154 O16 P2 Ti0.846 -","- Bi12.308 O32 P4 Ti1.692 -","2","0.5","","Steinfink, H.; Lynch, V.","The crystal structure of a bismuth - transition metal phosphate Bi6 Ti P2 O16","Journal of Solid State Chemistry","2004","177","","1412","1415","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1539124","3.81","","3.81","","35.76399","","90","","90","","90","","519.154","","","","","","","","","","","","","2","I 1 2 1","I 2y","5","","Ta2 O5","","- O5 Ta2 -","- O5 Ta2 -","- O30 Ta12 -","6","1.5","","Stephenson, N.C.; Roth, R.S.","The crystal structure of the high temperature form of Ta2 O2","Journal of Solid State Chemistry","1971","3","","145","153","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1541917","18.9677","0.0016","19.9186","0.0017","31.739","0.003","90","","95.287","0.004","90","","11940.3","1.8","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","Pyrene tetralactic acid","","","- C92 H89 N O20 Zn2 -","- C92 H89 N O20 Zn2 -","- C368 H356 N4 O80 Zn8 -","4","1","","Chandrasekhar, Pujari; Mukhopadhyay, Arindam; Savitha, Govardhan; Moorthy, Jarugu Narasimha","Remarkably selective and enantiodifferentiating sensing of histidine by a fluorescent homochiral Zn-MOF based on pyrene-tetralactic acid","Chem. Sci.","2016","7","5","3085","","10.1039/C5SC03839A","","","0.71073","MoKα","","0.2034","0.0871","","","0.2191","0.2596","","","","","","0.801","","","","has coordinates","182627","2020-10-21","18:00:00",""
"1543858","9.6246","0.0007","5.2079","0.0004","43.103","0.003","90","","100.201","0.002","90","","2126.3","0.3","190","2","190","2","","","","","","","","4","I 1 2 1","I 2y","5","L-aminobutanoic acid","S-2-aminobutanoic acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C64 H144 N16 O32 -","16","4","ED5010","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0475","0.039","","","0.101","0.105","","","","","","1.065","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543864","9.5868","0.0008","5.156","0.0004","27.477","0.003","90","","93.203","0.003","90","","1356.1","0.2","220","2","220","2","","","","","","","","4","I 1 2 1","I 2y","5","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C4.998 H10.996 N O2 -","- C39.984 H87.968 N8 O16 -","8","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.059","0.0441","","","0.1038","0.1097","","","","","","1.106","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543865","9.5855","0.0015","5.1752","0.0009","27.959","0.005","90","","92.057","0.005","90","","1386.1","0.4","270","2","270","2","","","","","","","","4","I 1 2 1","I 2y","5","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C40 H88 N8 O16 -","8","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0882","0.0519","","","0.1208","0.1354","","","","","","1.088","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1545748","15.2965","0.0008","29.0416","0.0011","42.143","0.004","90","","94.486","0.007","90","","18664","2","95","2","95","2","","","","","","","","2","I 1 2 1","I 2y","5","","","","- C220 H150 -","- C220 H150 -","- C880 H600 -","4","1","","Ikemoto, Koki; Kobayashi, Ryo; Sato, Sota; Isobe, Hiroyuki","Entropy-Driven Ball-in-Bowl Assembly of Fullerene and Geodesic Phenylene Bowl","Organic Letters","2017","","","","","10.1021/acs.orglett.7b00899","","","0.9","synchrotron","","0.1422","0.0889","","","0.2313","0.2666","","","","","","1.225","","","","has coordinates,has disorder","195457","2020-10-21","18:00:00",""
"1545781","14.811","0.006","5.342","0.002","19.823","0.007","90","","99.03","0.02","90","","1549","1","123","","123","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C14 H21 N O4 S -","- C14 H21 N O4 S -","- C56 H84 N4 O16 S4 -","4","1","","Sekiya, Shinji; Okumura, Mao; Kubota, Kei; Nakamura, Tatsuya; Sekine, Daisuke; Hosokawa, Seijiro","Remote Asymmetric Bromination Reaction with Vinylketene Silyl N,O-Acetal and Its Application to Total Synthesis of Pellasoren A.","Organic letters","2017","19","9","2394","2397","10.1021/acs.orglett.7b00920","","","0.71075","MoKα","","0.1313","0.0866","","","0.2023","0.2479","","","","","","1.021","","","","has coordinates","197492","2020-10-21","18:00:00",""
"1547194","11.177","0.003","8.834","0.003","12.887","0.004","90","","93.357","0.005","90","","1270.2","0.7","298","","298","","","","","","","","","2","I 1 2 1","I 2y","5","","","","- C34 H20 -","- C34 H20 -","- C68 H40 -","2","0.5","","Li, Dan; Hu, Rongrong; Guo, Dong; Zang, Qiguang; Li, Jianhui; Wang, Yuekui; Zheng, Yan-Song; Tang, Ben Zhong; Zhang, Hui","Diagnostic Absolute Configuration Determination of Tetraphenylethene Core-Based Chiral Aggregation-Induced Emission Compounds: Particular Fingerprint Bands in Comprehensive Chiroptical Spectroscopy","The Journal of Physical Chemistry C","2017","121","38","20947","","10.1021/acs.jpcc.7b06679","","","0.71073","MoKα","","0.1455","0.049","","","0.0586","0.0744","","","","","","1.004","","","","has coordinates","201750","2020-10-21","18:00:00",""
"1547823","19.911","0.01","5.551","0.003","30.35","0.02","90","","95.908","0.008","90","","3337","3","110","2","110","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C16 H26.5 O7.25 -","- C16 H26.5 O7.25 -","- C128 H212 O58 -","8","2","","Hurtak, Jessica A.; McDonald, Frank E.","Synthesis of the ABC Substructure of Brevenal by Sequential exo-Mode Oxacyclizations of Acyclic Polyene Precursors.","Organic letters","2017","19","22","6036","6039","10.1021/acs.orglett.7b02538","","","0.71073","MoKα","","0.0694","0.053","","","0.1138","0.1229","","","","","","1.064","","","","has coordinates","215051","2020-10-21","18:00:00",""
"1548119","18.06063","0.00019","9.22305","0.00012","20.6152","0.0002","90","","91.6998","0.0009","90","","3432.45","0.07","100","0.1","100","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C39 H54 O7 -","- C39 H54 O7 -","- C156 H216 O28 -","4","1","","Wei, Yunlong; Wang, Chao; Cheng, Zhongbin; Tian, Xiangge; Jia, Jingming; Cui, Yonglei; Feng, Lei; Sun, Chengpeng; Zhang, Baojing; Ma, Xiaochi","Heterodimeric Diterpenoids Isolated from Euphorbia ebracteolata Roots and Their Inhibitory Effects on α-Glucosidase.","Journal of natural products","2017","80","12","3218","3223","10.1021/acs.jnatprod.7b00595","","x-ray","1.54184","CuKα","","0.0288","0.0282","","","0.073","0.0735","","","","","","1.043","","","","has coordinates","204787","2020-10-21","18:00:00",""
"1549108","8.0074","0.0004","11.3665","0.0004","12.9665","0.0005","90","","94.616","0.004","90","","1176.33","0.09","199.8","1","199.8","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C18 H30 F5 I Ni P2 -","- C18 H30 F5 I Ni P2 -","- C36 H60 F10 I2 Ni2 P4 -","2","0.5","","Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N.","Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides.","Chemical science","2018","9","15","3767","3781","10.1039/c8sc00890f","","x-ray","0.71073","MoKα","","0.0312","0.0287","","","0.0783","0.0801","","","","","","1.035","","","","has coordinates","228814","2020-10-21","18:00:00",""
"1549109","7.8675","0.0005","11.3291","0.0003","12.9347","0.0006","90","","94.392","0.005","90","","1149.51","0.1","110.05","0.1","110.05","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C18 H30 F5 I Ni P2 -","- C18 H30 F5 I Ni P2 -","- C36 H60 F10 I2 Ni2 P4 -","2","0.5","","Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N.","Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides.","Chemical science","2018","9","15","3767","3781","10.1039/c8sc00890f","","x-ray","0.71073","MoKα","","0.0266","0.0255","","","0.0592","0.0595","","","","","","1.058","","","","has coordinates","228814","2020-10-21","18:00:00",""
"1549115","7.892","0.0005","11.3325","0.0004","12.9439","0.0005","90","","94.434","0.005","90","","1154.19","0.1","111","2","111","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C18 H30 F5 I Ni P2 -","- C18 H30 F5 I Ni P2 -","- C36 H60 F10 I2 Ni2 P4 -","2","0.5","","Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N.","Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides.","Chemical science","2018","9","15","3767","3781","10.1039/c8sc00890f","","x-ray","0.71073","MoKα","","0.0364","0.0312","","","0.0611","0.0622","","","","","","0.969","","","","has coordinates","228814","2020-10-21","18:00:00",""
"1549566","13.9889","0.0002","16.453","0.0002","21.3301","0.0003","90","","97.273","0.001","90","","4869.82","0.11","100","0.1","100","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C53 H48 Cl4 Os P2 Si -","- C53 H48 Cl4 Os P2 Si -","- C212 H192 Cl16 Os4 P8 Si4 -","4","1","","Ruan, Wenqing; Leung, Tsz-Fai; Shi, Chuan; Lee, Ka Ho; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen","Facile synthesis of polycyclic metallaarynes.","Chemical science","2018","9","27","5994","5998","10.1039/c8sc02086h","","x-ray","1.54184","CuKα","","0.0284","0.0276","","","0.0695","0.07","","","","","","1.034","","","","has coordinates,has disorder","228664","2020-10-21","18:00:00",""
"1550166","10.8334","0.0002","8.23239","0.00014","22.2298","0.0004","90","","98.0838","0.0017","90","","1962.86","0.06","100","0.1","100","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C22 H31 Ir O2 -","- C22 H31 Ir O2 -","- C88 H124 Ir4 O8 -","4","1","","Cramer, Nicolai; Audic, Benoit; Wodrich, Matthew D.","Mild complexation protocol for chiral CpxRh and Ir complexes suitable for in situ catalysis","Chemical Science","2019","","","","","10.1039/C8SC04385J","","x-ray","0.71073","MoKα","","0.0247","0.0235","","","0.0488","0.0497","","","","","","1.042","","","","has coordinates,has disorder","211729","2020-10-21","18:00:00",""
"1551328","21.7305","0.0017","19.737","0.0015","22.9973","0.0017","90","","105.506","0.002","90","","9504.4","1.3","100","","100","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C80 H119 Cl2 N12 O9.5 -","- C79.75 H114 Cl1.75 N12 O9.5 -","- C319 H456 Cl7 N48 O38 -","4","1","","Marc A. Little; Michael E. Briggs; James T. A. Jones; Marc Schmidtmann; Tom Hasell; Samantha Y. Chong; Kim E. Jelfs; Linjiang Chen; Andrew I. Cooper","Trapping virtual pores by crystal retro-engineering","Nature Chemistry","2015","7","","153","159","10.1038/nchem.2156","","","0.71073","MoKα","","0.0943","0.0869","","","0.2458","0.2563","","","","","","1.017","","","","has coordinates,has disorder","215825","2020-10-21","18:00:00",""
"1551329","21.644","0.0009","19.7822","0.0008","23.2696","0.0015","90","","105.704","0.001","90","","9591.4","0.8","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C83 H137 N12 O15 -","- C83 H129 N12 O15 -","- C332 H516 N48 O60 -","4","1","","Marc A. Little; Michael E. Briggs; James T. A. Jones; Marc Schmidtmann; Tom Hasell; Samantha Y. Chong; Kim E. Jelfs; Linjiang Chen; Andrew I. Cooper","Trapping virtual pores by crystal retro-engineering","Nature Chemistry","2015","7","","153","159","10.1038/nchem.2156","","x-ray","0.71073","MoKα","","0.1234","0.1152","","","0.3264","0.3387","","","","","","1.6","","","","has coordinates,has disorder","215826","2020-10-21","18:00:00",""
"1551358","10.7987","0.0004","9.1936","0.0003","27.3628","0.0011","90","","97.543","0.001","90","","2693.04","0.17","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C27 H32 O7 -","- C27 H32 O7 -","- C108 H128 O28 -","4","1","","Jinpeng Zhao; Takeshi Nanjo; Emilio C. de Lucca Jr; M. Christina White","Chemoselective methylene oxidation in aromatic molecules","Nature Chemistry","2019","11","","213","221","10.1038/s41557-018-0175-8","","","1.54178","CuKα","","0.042","0.0413","","","0.1168","0.1175","","","","","","1.074","","","","has coordinates,has disorder","215876","2020-10-21","18:00:00",""
"1551879","17.5354","0.001","18.0598","0.0011","24.493","0.002","90","","90.554","0.001","90","","7756.2","0.9","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C88 H104 N12 -","- C86.396 H101.995 N12 -","- C345.584 H407.98 N48 -","4","1","","Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper","Molecular shape sorting using molecular organic cages","Nature Chemistry","2013","5","","276","281","10.1038/nchem.1550","","","0.71073","MoKα","","0.0715","0.0558","","","0.1444","0.1533","","","","","","1.048","","","","has coordinates,has disorder","216521","2020-10-21","18:00:00",""
"1551880","17.701","0.0009","18.026","0.0009","24.9002","0.0018","90","","90.293","0.001","90","","7945","0.8","295","2","295","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C88 H104 N12 -","- C86.488 H102.11 N12 -","- C345.952 H408.44 N48 -","4","1","","Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper","Molecular shape sorting using molecular organic cages","Nature Chemistry","2013","5","","276","281","10.1038/nchem.1550","","","0.71073","MoKα","","0.0677","0.0522","","","0.1414","0.1518","","","","","","1.035","","","","has coordinates,has disorder","216522","2020-10-21","18:00:00",""
"1552192","14.2946","0.0004","16.3627","0.0003","25.1526","0.0006","90","","99.031","0.003","90","","5810.2","0.2","100","2","100","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C88 H198 N2 O24 Si6 U2 -","- C88 H198 N2 O24 Si6 U2 -","- C176 H396 N4 O48 Si12 U4 -","2","0.5","","Palumbo, Chad T.; Barluzzi, Luciano; Scopelliti, Rosario; Zivkovic, Ivica; Fabrizio, Alberto; Corminboeuf, Clémence; Mazzanti, Marinella","Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands","Chemical Science","2019","","","","","10.1039/C9SC02149C","","x-ray","0.71073","MoKα","","0.0592","0.0498","","","0.1173","0.1225","","","","","","1.061","","","","has coordinates,has disorder","217511","2020-10-21","18:00:00",""
"1552554","7.3616","0.0005","8.6802","0.0004","31.9635","0.0016","90","","92.7","0.006","90","","2040.2","0.2","293","2","293.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C21 H24 Cl N O4 -","- C21 H24 Cl N O4 -","- C84 H96 Cl4 N4 O16 -","4","1","","Tang, Jia-Lin; Zhou, Zong-Yuan; Yang, Tao; Yao, Can; Wu, Lin-Wei; Li, Guo-You","Azaphilone Alkaloids with Anti-inflammatory Activity from Fungus Penicillium sclerotiorum cib-411.","Journal of agricultural and food chemistry","2019","67","8","2175","2182","10.1021/acs.jafc.8b05628","","x-ray","0.71073","MoKα","","0.0517","0.0412","","","0.0899","0.0983","","","","","","1.052","","","","has coordinates","222057","2020-10-21","18:00:00",""
"1552603","13.508","0.0005","5.3369","0.0002","22.2879","0.0009","90","","95.528","0.004","90","","1599.28","0.11","150","","150","","","","","","","","from U of Wollongong","4","I 1 2 1","I 2y","5","","","","- C16 H17 Cl O6 -","- C16 H17 Cl O6 -","- C64 H68 Cl4 O24 -","4","1","","Auranwiwat, Chiramet; Wongsomboon, Puttandon; Thaima, Thanaphat; Rattanajak, Roonglawan; Kamchonwongpaisan, Sumalee; Willis, Anthony C.; Laphookhieo, Surat; Pyne, Stephen G.; Limtharakul, Thunwadee","Polyoxygenated Cyclohexenes and Their Chlorinated Derivatives from the Leaves of Uvaria cherrevensis.","Journal of natural products","2019","82","1","101","110","10.1021/acs.jnatprod.8b00794","","x-ray","1.54184","CuKα","","0.0573","0.056","","0.1611","0.1586","0.1611","","","","","","1.0049","","","","has coordinates","222125","2020-10-21","18:00:00",""
"1552884","17.3724","0.0008","5.5677","0.0003","18.8919","0.0012","90","","111.661","0.0019","90","","1698.27","0.16","90","2","90","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C23 H20 O -","- C23 H20 O -","- C92 H80 O4 -","4","1","","Nickerson, Leslie A.; Bergstrom, Benjamin D.; Gao, Mingchun; Shiue, Yuan-Shin; Laconsay, Croix J.; Culberson, Matthew R.; Knauss, Walker A.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.","Enantioselective synthesis of isochromans and tetrahydroisoquinolines by C-H insertion of donor/donor carbenes.","Chemical science","2020","11","2","494","498","10.1039/c9sc05111b","","","1.54178","CuKα","","0.0308","0.0301","","","0.0792","0.08","","","","","","1.04","","","","has coordinates","256041","2020-10-21","18:00:00",""
"1552949","15.0405","0.0002","8.4792","0.0001","13.8431","0.0001","90","","106.602","0.001","90","","1691.83","0.03","295","","295","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C16.05 H12.45 N O5 -","- C16.05 H12.45 N O5 -","- C64.2 H49.8 N4 O20 -","4","1","","Bao, Xiaoze; Rodriguez, Jean; Bonne, Damien","Bidirectional enantioselective synthesis of bis-benzofuran atropisomeric oligoarenes featuring two distal C-C stereogenic axes.","Chemical science","2020","11","2","403","408","10.1039/c9sc04378k","","x-ray","1.54184","CuKα","","0.0698","0.0695","","","0.1996","0.2005","","","","","","1.16","","","","has coordinates,has disorder","250228","2020-10-21","18:00:00",""
"1553413","15.4081","0.0005","6.0485","0.0002","22.1271","0.0007","90","","102.299","0.003","90","","2014.83","0.12","173","0.3","173.15","","","","","","","","","3","I 1 2 1","I 2y","5","TPT","2,3,4,5-tetraphenylthiophene","","- C28 H20 S -","- C28 H20 S -","- C112 H80 S4 -","4","1","","Nie, Han; Hu, Kun; Cai, Yuanjing; Peng, Qian; Zhao, Zujin; Hu, Rongrong; Chen, Junwu; Su, Shi-Jian; Qin, Anjun; Tang, Ben Zhong","Tetraphenylfuran: aggregation-induced emission or aggregation-caused quenching?","Materials Chemistry Frontiers","2017","1","6","1125","","10.1039/C6QM00343E","","","1.54178","CuKα","","0.0378","0.0355","","","0.0832","0.0851","","","","","","1.002","","","","has coordinates","234966","2020-10-21","18:00:00",""
"1554448","26.357","0.0008","7.5712","0.0003","24.9141","0.0008","90","","92.458","0.003","90","","4967.1","0.3","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C28 H33 Br O3 -","- C28 H33 Br O3 -","- C224 H264 Br8 O24 -","8","2","","Liu, Lin; Song, Huayue; Chen, Peng; Yuan, Ziyun; Feng, Shangbiao; Zhang, Weiwei; Fang, Bowen; Xie, Xingang; She, Xuegong","Total synthesis of (−)-8-epi-chromazonarol enabled by a unique N2H4·H2O promoted intramolecular oxa-Michael cyclization reaction","Organic Chemistry Frontiers","2018","5","20","3013","","10.1039/C8QO00901E","","","1.54184","CuKα","","0.0497","0.0468","","","0.1352","0.1402","","","","","","0.974","","","","has coordinates","237244","2020-10-21","18:00:00",""
"1554470","9.9349","0.0009","5.4755","0.0005","25.351","0.003","90","","101.162","0.01","90","","1353","0.2","292.9","0.8","292.9","0.8","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C26 H30 N4 O9 -","- C26 H30 N4 O9 -","- C52 H60 N8 O18 -","2","0.5","","Chen, Jinhong; Li, Junfang; Zhu, Longqing; Peng, Xue; Feng, Yiyue; Lu, Yingmei; Hu, Xiaoling; Liang, Jianpin; Zhao, Quanyi; Wang, Zhen","Total synthesis and structure revision of chrysamide B","Organic Chemistry Frontiers","2018","5","23","3402","","10.1039/C8QO00949J","","x-ray","0.71073","MoKα","","0.0558","0.0439","","","0.0971","0.1064","","","","","","1.052","","","","has coordinates","237258","2020-10-21","18:00:00",""
"1555043","11.9189","0.0004","6.5987","0.0002","26.7335","0.001","90","","100.124","0.004","90","","2069.83","0.12","100","0.1","100","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C25 H28 O10 -","- C25 H28 O10 -","- C100 H112 O40 -","4","1","","Pan, Dongyan; Zhang, Xuexia; Zheng, Haizhou; Zheng, Zhihui; Nong, Xuhua; Liang, Xiao; Ma, Xuan; Qi, Shuhua","Novel anthraquinone derivatives as inhibitors of protein tyrosine phosphatases and indoleamine 2,3-dioxygenase 1 from the deep-sea derived fungus Alternaria tenuissima DFFSCS013","Organic Chemistry Frontiers","2019","6","18","3252","","10.1039/C9QO00775J","","x-ray","1.54184","CuKα","","0.0344","0.0329","","","0.0901","0.0909","","","","","","1.0239","","","","has coordinates","238291","2020-10-21","18:00:00",""
"1556712","17.78258","0.00011","7.75587","0.00005","15.80743","0.0001","90","","98.7572","0.0006","90","","2154.74","0.02","295.17","0.1","295.17","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C24 H30 N0 O6 -","- C24 H30 O6 -","- C96 H120 O24 -","4","1","","Wen, Huiling; Yang, Xiliang; Liu, Qian; Li, Shuangjun; Li, Qin; Zang, Yi; Chen, Chunmei; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui","Structurally Diverse Meroterpenoids from a Marine-Derived Aspergillus sp. Fungus","Journal of Natural Products","2019","","","","","10.1021/acs.jnatprod.9b00878","","","1.54184","CuKα","","0.0318","0.0314","","","0.0848","0.0852","","","","","","1.06","","","","has coordinates","245535","2020-10-21","18:00:00",""
"1558056","15.6211","0.0008","21.1135","0.0012","32.721","0.003","90","","93.605","0.005","90","","10770.6","1.3","100","0.16","100","0.16","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C82 H65 Co4 N16 O12 -","- C82 H65 Co4 N16 O12 -","- C328 H260 Co16 N64 O48 -","4","1","","Deville, Claire; Folkjær, Mads; Reinholdt, Peter; Hvid, Mathias S.; Lamagni, Paolo; Borup, Kasper; Sun, Zhaozong; Lauritsen, Jeppe Vang; McKee, Vickie; Jensen, Kirsten M Ø; Lock, Nina","Cubes on a string: a series of linear coordination polymers with cubane-like nodes and dicarboxylate linkers.","Nanoscale","2020","12","21","11601","11611","10.1039/d0nr01503b","","","0.71073","MoKα","","0.1772","0.1143","","","0.2778","0.3252","","","","","","0.978","","","","has coordinates","252855","2020-10-21","18:00:00",""
"1558817","10.479","0.002","10.076","0.002","34.499","0.007","90","","93.585","0.006","90","","3635.5","1.2","233","2","233","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C38.5 H57 O5.5 -","- C37 H54 O5 -","- C148 H216 O20 -","4","1","","Marchbank, Douglas H.; Ptycia-Lamky, Vernon C.; Decken, Andreas; Haltli, Bradley A.; Kerr, Russell G.","Guanahanolide A, a Meroterpenoid with a Sesterterpene Skeleton from Coral-Derived Streptomyces sp.","Organic Letters","2020","","","","","10.1021/acs.orglett.0c02208","","x-ray","0.71073","MoKα","","0.0679","0.0449","","","0.1082","0.1219","","","","","","1.017","","","","has coordinates","255191","2020-10-21","18:00:00",""
"1559891","11.9345","0.0013","7.2394","0.0008","22.679","0.002","90","","99.029","0.011","90","","1935.2","0.4","293","2","293.15","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C26 H25 O -","- C26 H25 O -","- C104 H100 O4 -","4","1","","Hao, Taotao; Yang, Yongsheng; Liang, Wenting; Fan, Chunying; Wang, Xin; Wu, Wanhua; Chen, Xiaochuan; Fu, Haiyan; Chen, Hua; Yang, Cheng","Trace mild acid-catalysed <i>Z</i> →<i>E</i> isomerization of norbornene-fused stilbene derivatives: intelligent chiral molecular photoswitches with controllable self-recovery.","Chemical science","2020","12","7","2614","2622","10.1039/d0sc05213b","","x-ray","0.71073","MoKα","","0.0749","0.053","","","0.1194","0.1344","","","","","","1.046","","","","has coordinates","267092","2021-07-05","16:56:39",""
"1561809","11.2768","0.0011","5.4513","0.0002","11.055","0.003","90","","96.702","0.016","90","","674.9","0.2","150","0.1","150","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- Bi6.5 Cu0.5 O15.2 V2 -","- Bi6.5 Cu0.5 O15.2 V2 -","- Bi13 Cu O30.4 V4 -","2","0.5","","Gupta, Akanksha; Uma, S.","Synthesis and crystal structure of Bi6(Bi0.5Cu0.5)V2O15+","Journal of Solid State Chemistry","2015","230","","369","373","10.1016/j.jssc.2015.07.038","","","0.71073","MoKα","","0.0669","0.06","","","","0.1518","","","","","","1.142","","","","has coordinates","264194","2021-04-15","08:25:19",""
"1563744","20.5395","0.0003","5.87746","0.00009","24.8986","0.0004","90","","98.171","0.0014","90","","2975.25","0.08","296","2","296","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C29 H32 N2 O4 -","- C29 H32 N2 O4 -","- C116 H128 N8 O16 -","4","1","","Duan, Fang-Fang; Liu, Lin; Gao, Ying; Peng, Xiao-Gang; Meng, Xiang-Gao; Ruan, Han-Li","[11]-Chaetoglobosins from Pseudeurotium bakeri Induce G2/M Cell Cycle Arrest and Apoptosis in Human Cancer Cells","Journal of Natural Products","2021","","","","","10.1021/acs.jnatprod.0c01335","","x-ray","1.54184","CuKα","","0.0414","0.0392","","","0.1115","0.1133","","","","","","1.077","","","","has coordinates","266749","2021-06-28","23:10:02",""
"1564146","14.8197","0.0007","9.1753","0.0005","39.094","0.002","90","","94.49","0.005","90","","5299.5","0.5","173","0.2","173","0.2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C49.8 H81.1 O15.75 -","- C49.8 H81.09 O15.745 -","- C199.2 H324.36 O62.98 -","4","1","","Shubin, Kirill; Bērziņš, Agris; Belyakov, Sergey","Crystal Structures of New Ivermectin Pseudopolymorphs","Crystals","2021","11","2","172","","10.3390/cryst11020172","","","1.54184","CuKα","","0.0982","0.0971","","","0.2572","0.2584","","","","","","1.052","","","","has coordinates","267527","2021-07-14","07:41:43",""
"1564496","11.0067","0.0003","9.2663","0.0002","24.1638","0.0008","90","","99.36","0.003","90","","2431.69","0.12","293.77","0.1","293.77","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C25 H35 N O5 -","- C25 H35 N O5 -","- C100 H140 N4 O20 -","4","1","","An, Yang; Zhang, Bo-Sheng; Ding, Ya-Nan; Zhang, Zhe; Gou, Xue-Ya; Li, Xue-Song; Wang, Xiaolei; Li, Yuke; Liang, Yong-Min","Palladium Catalyzed C-H Glycosylation and Retro Diels-Alder Tandem Reaction via Structurally Modified Norbornadiene (smNBDs)","Chemical Science","2021","","","","","10.1039/D1SC03569J","","x-ray","1.54184","CuKα","","0.0478","0.0426","","","0.1053","0.1115","","","","","","1.056","","","","has coordinates,has disorder","268333","2021-08-31","22:18:51",""
"1564702","16.0512","0.0001","11.4206","0.0001","20.2117","0.0001","90","","90.194","0.001","90","","3705.07","0.04","297.99","0.16","297.99","0.16","","","","","","","","6","I 1 2 1","I 2y","5","","InOC-1","","- C36 H84 Cl6 In12 N8 O26 -","- C36 H84 Cl6 In12 N8 O26 -","- C72 H168 Cl12 In24 N16 O52 -","2","0.5","","Yi, Xiaofeng; Wang, Di; Li, Fan; Zhang, Jian; Zhang, Lei","Molecular Bixbyite-Like In12-Oxo Clusters with Tunable Functionalization Sites for Lithography Patterning Applications","Chemical Science","2021","","","","","10.1039/D1SC04491E","","x-ray","1.3405","GaKα","","0.034","0.0335","","","0.0911","0.0915","","","","","","1.036","","","","has coordinates","269243","2021-09-22","22:11:56",""
"1564786","20.2119","0.0012","7.9865","0.0004","28.5833","0.0019","90","","99.59","0.006","90","","4549.5","0.5","99.98","0.1","99.98","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C28 H18 Br N3 O -","- C28 H18 Br N3 O -","- C224 H144 Br8 N24 O8 -","8","2","","Qiu, Shaotong; Gao, Xiang; Zhu, Shifa","Dirhodium(II)-Catalysed Cycloisomerization of Azaenyne: Rapid Assembly of Centrally and Axially Chiral Isoindazoles Frameworks","Chemical Science","2021","","","","","10.1039/D1SC04961E","","x-ray","1.54184","CuKα","","0.0456","0.0447","","","0.1145","0.116","","","","","","1.056","","","","has coordinates","269408","2021-09-30","22:19:39",""
"1565178","12.00486","0.00004","18.58877","0.00003","23.79439","0.00004","90","","96.15","0.005","90","","5279.29","0.05","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C42.64 H56.23 Cl3.11 N16 O5.46 -","- C42.6394 H56.2252 Cl3.1072 N16 O5.46045 -","- C170.558 H224.901 Cl12.4288 N64 O21.8418 -","4","1","","Warnock, Toyah M. C.; Rajkumar, Sundaram; Fitzpatrick, Matthew; Serpell, Christopher J.; Dingwall, Paul; Knipe, Peter Clarke","Chiral, Sequence-Definable Foldamer-Derived Macrocycles","Chemical Science","2021","","","","","10.1039/D1SC05021D","","x-ray","1.54178","CuKα","","0.2533","0.1864","","0.5199","0.4695","0.4983","","","","","","1.7645","","","","has coordinates,has disorder","270581","2021-11-10","23:14:03",""
"1565504","18.8062","0.0006","5.4589","0.0001","21.9181","0.0006","90","","108.589","0.003","90","","2132.75","0.1","99.9","0.8","99.9","0.8","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C24 H30 O6 -","- C24 H30 O6 -","- C96 H120 O24 -","4","1","","Wu, Xiao-Zhen; Huang, Wen-Jun; Liu, Wei; Mándi, Attila; Zhang, Qingbo; Zhang, Liping; Zhang, Wenjun; Kurtán, Tibor; Yuan, Cheng-Shan; Zhang, Changsheng","Penicisteckins A-F, Isochroman-Derived Atropisomeric Dimers from <i>Penicillium steckii</i> HNNU-5B18.","Journal of natural products","2021","84","11","2953","2960","10.1021/acs.jnatprod.1c00787","","x-ray","1.54184","CuKα","","0.0499","0.0493","","","0.1328","0.1336","","","","","","1.072","","","","has coordinates","271080","2021-12-04","01:25:21",""
"1566609","37.4731","0.0009","17.2234","0.0003","42.6209","0.0011","90","","103.053","0.003","90","","26797.4","1.1","173.01","0.1","173.01","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C76.5 Fe N4 O27.5 S2 Si16 -","- C76.5 Fe N4 O27.5 S2 Si16 -","- C612 Fe8 N32 O220 S16 Si128 -","8","2","","Zong, Zhaohui; Hao, Aiyou; Xing, Pengyao; Zhao, Yanli","Chiral Molecular Nanosilicas","Chemical Science","2022","","","","","10.1039/D2SC00793B","","x-ray","0.71","MoKα","","0.1897","0.1686","","","0.4223","0.4445","","","","","","1.778","","","","has coordinates,has disorder","273685","2022-03-14","23:14:08",""
"1567256","21.9272","0.0008","11.1967","0.0005","41.785","0.002","90","","92.244","0.004","90","","10250.9","0.8","294.06","0.1","294.06","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C50 H86 N2 O4.25 Y -","- C50 H86 N2 O4.25 Y -","- C400 H688 N16 O34 Y8 -","8","2","","Duan, Yu-Lai; Guo, Qian; Liu, Gui-Yang; Yi, Zhong-Zhou; Feng, Shao-Ping; Huang, Yong","Highly heteroselective ring-opening polymerization of rac-lactide initiated by rare-earth alkoxides bearing chiral [NNOO]-type amine-bis(phenolate) ligands","Polymer Chemistry","2022","13","29","4249","4259","10.1039/D2PY00455K","","","0.71073","MoKα","","0.1342","0.1046","","","0.2596","0.2917","","","","","","1.079","","","","has coordinates,has disorder","277145","2022-08-06","12:03:52",""
"1567793","20.3374","0.0007","7.1756","0.0003","14.0098","0.0007","90","","92.999","0.004","90","","2041.69","0.15","100","","100","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C20 H18 F5 N O5 -","- C20 H18 F5 N O5 -","- C80 H72 F20 N4 O20 -","4","1","","Deolka, Shubham; Govindarajan, Ramadoss; Vasylevskyi, Serhii; Roy, Michael C.; Khusnutdinova, Julia R.; Khaskin, Eugene","Ligand-free nickel catalyzed perfluoroalkylation of arenes and heteroarenes.","Chemical science","2022","13","44","12971","12979","10.1039/d2sc03879j","","x-ray","1.54184","CuKα","","0.0606","0.0567","","","0.1515","0.1549","","","","","","1.077","","","","has coordinates,has disorder","280161","2023-01-06","09:33:38",""
"1568070","20.7149","0.0013","18.0468","0.0008","19.5556","0.0013","90","","107.343","0.007","90","","6978.3","0.8","199.99","0.1","199.99","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C48 H108 Cl12 Cu3 N6 -","- C48 H108 Cl12 Cu3 N6 -","- C192 H432 Cl48 Cu12 N24 -","4","1","","Li, Bin; Yu, Ying; Xin, Mingyang; Xu, Jialiang; Zhao, Tianzhe; Kang, Huimin; Xing, Guoxiang; Zhao, Peisheng; Zhang, Tianyong; Jiang, Shuang","Second-order nonlinear optical properties of copper-based hybrid organic-inorganic perovskites induced by chiral amines.","Nanoscale","2023","15","4","1595","1601","10.1039/d2nr05022f","","x-ray","1.54184","CuKα","","0.0743","0.064","","","0.1851","0.194","","","","","","1.097","","","","has coordinates","281489","2023-03-04","18:27:17",""
"1568073","20.4795","0.0005","18.1694","0.0004","19.6068","0.0006","90","","107.039","0.003","90","","6975.5","0.3","200","0.1","200","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C48 H108 Cl12 Cu3 N6 -","- C48 H108 Cl12 Cu3 N6 -","- C192 H432 Cl48 Cu12 N24 -","4","1","","Li, Bin; Yu, Ying; Xin, Mingyang; Xu, Jialiang; Zhao, Tianzhe; Kang, Huimin; Xing, Guoxiang; Zhao, Peisheng; Zhang, Tianyong; Jiang, Shuang","Second-order nonlinear optical properties of copper-based hybrid organic-inorganic perovskites induced by chiral amines.","Nanoscale","2023","15","4","1595","1601","10.1039/d2nr05022f","","x-ray","0.71073","MoKα","","0.055","0.0398","","","0.1078","0.1144","","","","","","1.089","","","","has coordinates,has disorder","281489","2023-03-04","18:27:19",""
"1568194","12.599","0.0003","6.90114","0.00015","18.8705","0.0005","90","","102.949","0.003","90","","1599.02","0.07","150","2","149.9","0.6","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C7 H10 O3 S -","- C7 H10 O3 S -","- C56 H80 O24 S8 -","8","2","","Hardy, Craig; Kociok-Köhn, Gabriele; Buchard, Antoine","Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties","Polymer Chemistry","2023","14","5","623","632","10.1039/D2PY01366E","","x-ray","0.71073","MoKα","","0.0264","0.0255","","","0.0603","0.0608","","","","","","1.06","","","","has coordinates","281606","2023-03-04","18:47:03",""
"1569103","25.8992","0.001","25.3671","0.001","38.125","0.002","90","","92.409","0.001","90","","25025.5","1.9","193","2","193","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C162 H324 K9 Mo3 N18 O54 Sb24 -","- C162 H324 K9 Mo3 N18 O54 Sb24 -","- C648 H1296 K36 Mo12 N72 O216 Sb96 -","4","1","","Wang, Hui; Chen, Jia-Xiong; Zhou, Lu; Zhang, Xi; Yu, Jia; Wang, Kai; Zhang, Xiao-Hong","A dual-locked triarylamine donor enables high-performance deep-red/NIR thermally activated delayed fluorescence organic light-emitting diodes.","Materials horizons","2023","10","8","2997","3004","10.1039/d3mh00445g","","","0.71073","MoKα","","0.0951","0.0548","","","0.1285","0.1443","","","","","","0.987","","","","has coordinates,has disorder","285539","2023-08-05","09:39:24",""
"2001658","19.14","0.03","7.635","0.003","19.838","0.001","90","","99.84","0.04","90","","2856","5","293","","","","","","","","","","","3","I 1 2 1","I 2y","","","","","- C29 H52 O7 -","- C29 H52 O6.5 -","- C116 H208 O26 -","4","1","HA1010","Sivaraman, J.; Subramanian, K.; Velmurugan, D.; Subramanian, E.; Balakrishna, K.","Structure of vicogenin","Acta Crystallographica Section C","1993","49","6","1240","1242","10.1107/S0108270192013556","","","1.5418","CuKα","","","0.056","","","0.06","","","","","2.3","2.3","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002794","9.4707","0.0014","5.4433","0.001","16.97197","0.004","90","","101.648","0.013","90","","856.9","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","Dibarium oxovanadium bis(phosphate(V))","","- Ba2 O9 P2 V -","- Ba2 O9 P2 V -","- Ba8 O36 P8 V4 -","4","1","","Wadewitz, C; Mueller-Buschbaum, Hk","Strukturelle Unterschiede zwischen Sr2 (V O) (As O4)2 und Ba2 (V O) (P O4)2","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-)","1996","51","","1290","1294","","","","","","","0.0681","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2004137","12.551","0.002","5.0137","0.001","12.7","0.002","90","","104.62","0.02","90","","773.3","0.2","135","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C4 H5 K2 O6.5 -","- C4 H5 K2 O6.5 -","- C16 H20 K8 O26 -","4","1","JZ1050","Boese, R.; Bläser, D.; Latz, R.; Piennisch, M.","Dipotassium <small>L</small>-Tartrate Semihydrate","Acta Crystallographica Section C","1995","51","11","2227","2229","10.1107/S010827019500566X","","","0.71069","MoKα","","","0.0339","","","0.0341","","","","","1.0505","1.0505","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2008148","7.0863","0.0005","4.3394","0.0006","13.2126","0.0006","90","","90.147","0.005","90","","406.29","0.07","296","","296","","","","","","","","","3","I 1 2 1","I 2y","5","(+)-tartaric acid dimethyl ether","(2R,3R)-(+)-2,3-dimethoxybutanedioic acid","","- C6 H10 O6 -","- C6 H10 O6 -","- C12 H20 O12 -","2","0.5","FR1158","Gerkin, Roger E.","Hydrogen bonding in (2<i>R</i>,3<i>R</i>)-(+)-2,3-dimethoxybutanedioic acid [(+)-tartaric acid dimethyl ether]","Acta Crystallographica Section C","1999","55","2","209","211","10.1107/S0108270198012694","","","0.71073","MoKα","","","0.031","","","0.056","","","","","1.9","1.9","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2011631","15.995","0.002","6.865","0.001","21.934","0.005","90","","94.16","0.02","90","","2402.1","0.7","213","2","213","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C11 H13 N3 O4 -","- C11 H13 N3 O4 -","- C88 H104 N24 O32 -","8","2","QA0419","Swenson, Dale C.; Nair, Vasu; Bera, Sanjib","A dideoxydidehydronucleoside derivative","Acta Crystallographica Section C","2000","56","12","e600","e601","10.1107/S0108270100017005","","","0.71073","MoKα","","0.058","0.035","","","","0.098","","","","","","1.095","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2012029","12.4551","0.0014","7.9901","0.0008","13.035","0.0019","90","","105.983","0.005","90","","1247.1","0.3","150","2","150","2","","","","","","","","5","I 1 2 1","I 2y","5","","Dichloro[1,2-bis(diphenylphosphino)ethane]nickel(II) (form C at 150 K)","","- C26 H24 Cl2 Ni P2 -","- C26 H24 Cl2 Ni P2 -","- C52 H48 Cl4 Ni2 P4 -","2","0.5","GG1036","Davison, Jo C.; Foreman, Mark R. St.-J.; Howie, R. Alan; Plater, M. John; Skakle, Janet M.S.","A new polymorph, form <i>C</i>, of [1,2-bis(diphenylphosphino)ethane]dichloronickel(II)","Acta Crystallographica Section C","2001","57","6","690","693","10.1107/S0108270101003961","","","0.71073","MoKα","","0.084","0.05","","","","0.105","","","","","","1.04","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2012030","12.5688","0.0015","8.0208","0.0008","13.0871","0.0009","90","","105.531","0.004","90","","1271.2","0.2","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","Dichloro[1,2-bis(diphenylphosphino)ethane]nickel(II) (form C at 293 K)","","- C26 H24 Cl2 Ni P2 -","- C26 H24 Cl2 Ni P2 -","- C52 H48 Cl4 Ni2 P4 -","2","0.5","GG1036","Davison, Jo C.; Foreman, Mark R. St.-J.; Howie, R. Alan; Plater, M. John; Skakle, Janet M.S.","A new polymorph, form <i>C</i>, of [1,2-bis(diphenylphosphino)ethane]dichloronickel(II)","Acta Crystallographica Section C","2001","57","6","690","693","10.1107/S0108270101003961","","","0.71073","MoKα","","0.132","0.049","","","","0.1","","","","","","0.952","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2015931","30.895","0.004","5.5976","0.0007","9.7522","0.0013","90","","90.027","0.002","90","","1686.5","0.4","293","2","293","2","","","","","","","","6","I 1 2 1","I 2y","5","","Ammonium trisilver bis[fluorophosphate(V)]","","- Ag3 F2 H4 N O6 P2 -","- Ag3 F2 N O6 P2 -","- Ag24 F16 N8 O48 P16 -","8","2","BC3036","Weil, Matthias","NH~4~Ag~3~(PO~3~F)~2~, a layered monofluorophosphate(V) with seven different Ag sites","Acta Crystallographica Section C","2007","63","5","i31","i33","10.1107/S0108270107008967","","","0.71073","MoKα","","0.0381","0.0322","","","0.0733","0.0762","","","","","","1.07","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2016711","6.4845","0.0002","5.2362","0.0002","17.3497","0.0005","90","","90.152","0.002","90","","589.09","0.03","293","","293","","","","","","","","","6","I 1 2 1","I 2y","5","rock salt urea water","Rock salt‒urea‒water (1/1/1) (NaCl.CH~4~N~2~O.H~2~O)","","- C H6 Cl N2 Na O2 -","- C H6 Cl N2 Na O2 -","- C4 H24 Cl4 N8 Na4 O8 -","4","1","GD3223","Müller, S.; Schäfer, O.; Keller, E.","Rock salt‒urea‒water (1/1/1) at 293 and 117K","Acta Crystallographica Section C","2008","64","8","m300","m304","10.1107/S0108270108022427","","","0.71073","MoKα","","0.0315","0.0311","","","0.085","0.0852","","","","","","1.253","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2022406","13.7349","0.0011","5.0575","0.0004","16.08","0.0012","90","","109.02","0.007","90","","1056","0.15","120","2","120","2","","","","","","","","3","I 1 2 1","I 2y","5","","Isopropyl 3-deoxy-α-<it>D</it>-<i>ribo</i>-hexopyranoside","","- C9 H18 O5 -","- C9 H18 O5 -","- C36 H72 O20 -","4","1","QF3048","Lin, Jieye; Oliver, Allen G.; Meredith, Reagan J.; Carmichael, Ian; Serianni, Anthony S.","Isopropyl 3-deoxy-α-<small>D</small>-<i>ribo</i>-hexopyranoside (isopropyl 3-deoxy-α-<small>D</small>-glucopyranoside): evaluating trends in structural parameters","Acta Crystallographica Section C","2021","77","8","","","10.1107/S205322962100749X","","","1.54184","CuKα","","0.0431","0.0413","","","0.1028","0.1049","","","","","","1.075","","","","has coordinates,has Fobs","267784","2021-07-28","05:29:56",""
"2104067","22.7149","0.0005","5.65579","0.00019","85.11","0.004","90","","90.204","0.013","90","","10934.1","0.7","293","","293","","","","","","","","","3","I 1 2 1","I 2y","5","[1-2]β'~1~-2 PEP","1,3-dipalmitoyl-2-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C424 H800 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.5406","CuKα","","","","","","","","","","4.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104068","22.2531","0.0003","5.6339","0.00014","85.263","0.004","90","","90.797","0.003","90","","10688.5","0.6","250","","250","","","","","","","","","3","I 1 2 1","I 2y","5","[1_2]β'~1~-2 PSP","1,3-dipalmitoyl-2-stearoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C424 H816 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","0.79948","synchrotron","","","","","","","","","","3.35","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104069","22.988","0.0014","5.6407","0.0005","86.265","0.007","90","","93.523","0.012","90","","11164.7","1.5","298","","297","","","","","","","","","3","I 1 2 1","I 2y","5","[2_3]β~1~'-2 PPE","1,2-dipalmitoyl-3-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C424 H800 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","3.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104070","22.7505","0.001","5.6498","0.0005","86.746","0.005","90","","93.968","0.011","90","","11123.2","1.3","297","","297","","","","","","","","","3","I 1 2 1","I 2y","5","[2-3]β'~1~-2 SPP","1-steraoyl-2,3-dipalmitoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C424 H816 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","2.78","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104692","9.646","0.002","5.2145","0.0012","42.885","0.01","90","","100.295","0.003","90","","2122.3","0.8","110","2","110","2","","","","","","","","4","I 1 2 1","I 2y","5","L-Abu","(S)-2-aminobutyric acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C64 H144 N16 O32 -","16","4","PS5004","Görbitz, Carl Henrik","<small>L</small>-2-Aminobutyric acid: two fully ordered polymorphs with <i>Z</i>' = 4","Acta Crystallographica Section B","2010","66","2","253","259","10.1107/S0108768110005732","","","0.71073","MoKα","","0.05","0.044","","","0.1165","0.1195","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2200371","10.3759","0.0003","9.7074","0.0003","10.84","0.0003","90","","92.432","0.001","90","","1090.85","0.06","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","Tetramethylammonium dichlorotriphenylplumbate","","- C22 H27 Cl2 N Pb -","- C22 H27 Cl2 N Pb -","- C44 H54 Cl4 N2 Pb2 -","2","0.5","YA6026","Howie, R. Alan; .; Wardell, James L.","Tetramethylammonium dichlorotriphenylplumbate","Acta Crystallographica Section E","2001","57","6","m256","m258","10.1107/S1600536801008273","","","0.71073","MoKα","","0.032","0.031","","","","0.079","","","","","","1.08","","","","has coordinates,has Fobs","176774","2020-10-21","18:00:00",""
"2224136","15.523","0.002","9.3533","0.0012","21.527","0.004","90","","109.287","0.002","90","","2950.1","0.8","296","2","296","2","","","","","","","","5","I 1 2 1","I 2y","5","","2,4-Dibromo-6-{(<i>E</i>)-[(<i>R</i>)-1-phenylethyl]iminomethyl}phenol","","- C15 H13 Br2 N O -","- C15 H13 Br2 N O -","- C120 H104 Br16 N8 O8 -","8","2","BV2125","Xia, Dong-Guo; Ye, Ya-Fen; Lei, Ke-Wei","2,4-Dibromo-6-{(<i>E</i>)-[(<i>R</i>)-1-phenylethyl]iminomethyl}phenol","Acta Crystallographica Section E","2009","65","12","o3168","","10.1107/S1600536809044638","","","0.71073","MoKα","","0.0705","0.0364","","","0.0727","0.0823","","","","","","0.994","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2232690","21.1662","0.0016","9.8317","0.0007","22.565","0.002","90","","117.163","0.001","90","","4177.9","0.6","296","2","296","2","","","","","","","","4","I 1 2 1","I 2y","5","","2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]- 6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide","","- C18 H28 N4 O6 -","- C18 H28 N4 O6 -","- C144 H224 N32 O48 -","8","2","GK2433","Wu, Xuefen; Chen, Xi; Hou, Yimin","2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]-6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide","Acta Crystallographica Section E","2011","67","12","o3482","","10.1107/S1600536811049749","","","0.71073","MoKα","","0.1005","0.06","","","0.1638","0.1877","","","","","","0.988","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2241563","14.8821","0.0009","5.5847","0.0003","17.2971","0.0014","90","","105.847","0.002","90","","1382.96","0.16","90","","90","","","","","","","","","5","I 1 2 1","I 2y","5","","(+)-Methyl (<i>E</i>)-3-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-amino-5-(hydroxymethyl)-2-trichloromethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate","","- C10 H14 Cl3 N O5 -","- C10 H14 Cl3 N O5 -","- C40 H56 Cl12 N4 O20 -","4","1","IS5442","Oishi, Takeshi; Yasushima, Daichi; Yuasa, Kihiro; Sato, Takaaki; Chida, Noritaka","Crystal structure of (+)-methyl (<i>E</i>)-3-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-amino-5-hydroxymethyl-2-trichloromethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate","Acta Crystallographica Section E","2016","72","3","343","346","10.1107/S2056989016002474","","","0.71073","MoKα","","0.0269","0.0233","","","0.0502","0.0521","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","176680","2020-10-21","18:00:00",""
"2241874","6.1456","0.0003","5.6385","0.0002","28.2561","0.001","90","","94.147","0.002","90","","976.57","0.07","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","1-Carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","","- C18 H23 Br N2 O8 -","- C18 H23 Br N2 O8 -","- C36 H46 Br2 N4 O16 -","2","0.5","","Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah","Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","Acta Crystallographica Section E","2016","72","11","1544","1548","10.1107/S2056989016015425","","","0.71073","MoKα","","0.0329","0.026","","","0.0549","0.0562","","","","","","0.972","","","","has coordinates,has Fobs","187006","2020-10-21","18:00:00",""
"2241898","6.1768","0.0003","5.4349","0.0003","28.7651","0.0016","90","","98.14","0.004","90","","955.92","0.09","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","1-Carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium chloride 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","","- C18 H23 Cl N2 O8 -","- C18 H23 Cl N2 O8 -","- C36 H46 Cl2 N4 O16 -","2","0.5","SU5331","Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah","Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium chloride 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate: a new polymorph of <small>L</small>-dopa HCl and isotypic with its bromide counterpart","Acta Crystallographica Section E","2016","72","11","1628","1632","10.1107/S2056989016016789","","","0.71073","MoKα","","0.0442","0.0348","","","0.088","0.0936","","","","","","1.049","","","","has coordinates,has Fobs","187563","2020-10-21","18:00:00",""
"2242824","10.8913","0.0005","5.5168","0.0002","17.7908","0.0008","90","","97.014","0.004","90","","1060.96","0.08","300","","300","","","","","","","","","5","I 1 2 1","I 2y","5","Sodium caesium hydrogen citrate","Poly[(μ-hydrogen citrato)caesiumsodium]","","- C6 H6 Cs Na O7 -","- C6 H6 Cs Na O7 -","- C24 H24 Cs4 Na4 O28 -","4","1","VN2138","Cigler, Andrew J.; Kaduk, James A.","Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT comparisons","Acta Crystallographica Section E","2019","75","2","223","227","10.1107/S205698901900063X","powder diffraction","x-ray","0.709319","Kα~1~","","","","","","","","","","2.36","","","","","","","has coordinates","213223","2020-10-21","18:00:00",""
"2242825","10.8918","","5.5166","","17.7909","","90","","97.016","","90","","1060.97","","","","","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C6 H6 Cs Na O7 -","- C6 H6 Cs Na O7 -","- C24 H24 Cs4 Na4 O28 -","4","1","","Cigler, Andrew J.; Kaduk, James A.","Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT comparisons","Acta Crystallographica Section E","2019","75","2","223","227","10.1107/S205698901900063X","","","","","","","","","","","","","","","","","","","","","has coordinates","213223","2020-10-21","18:00:00",""
"2243713","18.9581","0.0014","6.6461","0.0004","22.4043","0.0016","90","","94.163","0.007","90","","2815.4","0.3","150","0.1","150","0.1","","","","","","","","3","I 1 2 1","I 2y","5","Lawinal","(2<i>S</i>)-5,7-Dihydroxy-6-methyl-4-oxo-2-phenylchromane-8-carbaldehyde","","- C17 H14 O5 -","- C17 H14 O5 -","- C136 H112 O40 -","8","2","ZV2003","Suthiphasilp, Virayu; Meesakul, Pornphimol; Richardson, Christopher; Pyne, Stephen G.; Laphookhieo, Surat","Isolation and crystal structure of lawinal","Acta Crystallographica Section E","2021","77","1","75","78","10.1107/S2056989020016540","","x-ray","0.71073","MoKα","","0.0654","0.0526","","","0.1346","0.1435","","","","","","1.017","","","","has coordinates,has Fobs","260148","2020-12-25","05:25:18",""
"2300193","21.1388","0.0003","9.1628","0.0001","24.5916","0.0004","90","","98.1462","0.0008","90","","4715.1","0.11","400","","300","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.048","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300194","21.0262","0.0003","9.1138","0.0001","24.3796","0.0003","90","","98.3396","0.0007","90","","4622.43","0.1","300","","300","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.0388","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300195","20.9107","0.0003","9.0536","0.0002","24.2008","0.0004","90","","98.9412","0.0009","90","","4525.95","0.14","100","","100","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.0381","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300373","7.44247","0.00011","7.445","0.0001","26.1168","0.0003","90","","125.043","0.0007","90","","1184.78","0.03","80","","","","","","","","","","","3","I 1 2 1","I 2y","5","Sulfuric_acid_octahydrate","","","- H18 O12 S -","- O12 S -","- O48 S4 -","4","1","DB5104","Maynard-Casely, Helen E.; Brand, Helen E. A.; Wallwork, Kia S.","Structure and thermal expansion of sulfuric acid octahydrate","Journal of Applied Crystallography","2012","45","6","1198","1207","10.1107/S0021889812037752","powder diffraction","","0.989536","synchrotron","","","","","","","","","7.462","9.113","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310497","16.834","","10.156","","10.921","","90","","93.13","","90","","1864.33","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","Ca3 (V10 O28) (H2 O)17","","- Ca3 H34 O45 V10 -","- Ca3 O45 V10 -","- Ca6 O90 V20 -","2","0.5","","Swallow, A.G.; Ahmed, F.R.; Barnes, W.H.","The crystal structure of pascoite, Ca3 V10 O28 (H2 O)17","Acta Crystallographica (1,1948-23,1967)","1966","21","","397","405","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2312023","7.66978","0.00018","8.7286","0.00013","23.7524","0.0004","90","","98.7356","0.0016","90","","1571.69","0.05","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","4,6-Dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-\ 2<i>H</i>-pyran-2-yl]sulfanyl}nicotinonitrile","","- C14 H18 N2 O5 S -","- C14 H18 N2 O5 S -","- C56 H72 N8 O20 S4 -","4","1","QM2120","Masoud, Doaa M.; Hammad, Sherif F.; Elgemeie, Galal H.; Jones, Peter G.","Crystal structure of 4,6-dimethyl-2-{[3,4,5-trihy-droxy-6-(hy-droxy-meth-yl)tetra-hydro-2<i>H</i>-pyran-2-yl]sulfan-yl}nicotino-nitrile.","Acta crystallographica. Section E, Crystallographic communications","2017","73","Pt 11","1751","1754","10.1107/S2056989017015213","","","0.71073","MoKα","","0.0256","0.0241","","","0.0621","0.0631","","","","","","1.054","","","","has coordinates,has Fobs","246252","2020-10-21","18:00:00",""
"2312396","40.2744","0.0004","5.0976","0.0005","27.698","0.004","90","","105.729","0.006","90","","5473.5","1","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","Beauveriolide I","(3<i>R</i>,6<i>S</i>,9<i>S</i>,13<i>S</i>)-9-Benzyl-13-[(2<i>S</i>)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone","","- C27 H41 N3 O5 -","- C27 H41 N3 O5 -","- C216 H328 N24 O40 -","8","2","NH3001","Gurung, Kshitij; Šimek, Petr; Jegorov, Jr, Alexandr; Palatinus, Lukáš","Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","56","61","10.1107/S2053229624001359","","electron","0.0251","electrons200keV","","0.1423","0.1098","","","0.1153","0.1199","","","","0","0","1.9083","","","","has coordinates","291108","2024-04-05","23:40:47",""
"4020309","22.109","0.001","8.375","0.001","19.32","0.001","90","","103.04","0.01","90","","3485.1","0.5","290","2","290","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C31 H56 O6 Si -","- C31 H56 O6 Si -","- C124 H224 O24 Si4 -","4","1","","Paul R. Blakemore; Cindy C. Browder; Jian Hong; Christopher M. Lincoln; Pavel A. Nagornyy; Lonnie A. Robarge; Duncan J. Wardrop; James D. White","","Journal of Organic Chemistry","2005","70","","5449","5460","10.1021/jo0503862","","","","","","","","","","","","","","","","","","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4021074","13.011","0.006","8.762","0.004","18.586","0.006","90","","94.84","0.04","90","","2111.3","1.5","294","2","294","2","","","","","","","synthesis as described","5","I 1 2 1","I 2y","5","","","","- C23 H25 N O2 S2 -","- C23 H25 N O2 S2 -","- C92 H100 N4 O8 S8 -","4","1","","Amat, Mercedes; Pérez, Maria; Llor, Núria; Escolano, Carmen; Luque, F. Javier; Molins, Elies; Bosch, Joan","Conjugate Additions to Phenylglycinol-Derived Unsaturated δ-Lactams. Enantioselective Synthesis of Uleine Alkaloids","The Journal of Organic Chemistry","2004","69","25","8681","8693","10.1021/jo0487101","","x-ray","0.71073","MoKα","","0.0374","0.0347","","","0.0891","0.0932","","","","","","1.065","","","","has coordinates","219296","2020-10-21","18:00:00",""
"4021686","17.077","0.002","6.1","0.002","20.335","0.003","90","","94.74","0.02","90","","2111.1","0.8","294","2","294","2","","","","","","","synthesis as described","4","I 1 2 1","I 2y","5","","","","- C26 H25 N O2 -","- C26 H25 N O2 -","- C104 H100 N4 O8 -","4","1","","Mercedes Amat; Carmen Escolano; Oscar Lozano; Arantxa Gómez-Esqué; Rosa Griera; Elies Molins; Joan Bosch","Alkylation of Phenylglycinol-Derived Oxazolopiperidone Lactams. Enantioselective Synthesis of β-Substituted Piperidines","Journal of Organic Chemistry","2006","71","","3804","3815","10.1021/jo060157v","","x-ray","0.71073","MoKα","","0.0789","0.0477","","","0.1137","0.1318","","","","","","1.054","","","","has coordinates,has disorder","178394","2020-10-21","18:00:00",""
"4022573","11.811","0.003","7.5016","0.0009","34.063","0.006","90","","94.85","0.02","90","","3007.2","1","173","","173","1","","","","","","","see text","4","I 1 2 1","I 2y","5","","","","- C25 H46 O6 Si2 -","- C25 H46 O6 Si2 -","- C100 H184 O24 Si8 -","4","1","","Michael Klein; Manfred Zabel; Günther Bernhardt; Burkhard König","Tetrahydroxy 10-Membered Cyclic Enediynes","Journal of Organic Chemistry","2003","68","","9379","9383","10.1021/jo035250n","","","0.71073","MoKα","","0.1614","0.105","","","0.2697","0.3159","","","","","","0.982","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4026552","8.7606","0.0003","14.0441","0.0005","19.0306","0.0008","90","","102.267","0.001","90","","2287.97","0.15","90","2","90","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C40 H58 Br4 N2 O3 Si2 Zn -","- C40 H58 Br4 N2 O3 Si2 Zn -","- C80 H116 Br8 N4 O6 Si4 Zn2 -","2","0.5","","Kaleb I. Jentzsch; Taewoo Min; Jennifer I. Etcheson; James C. Fettinger; Annaliese K. Franz","Silyl Fluoride Electrophiles for the Enantioselective Synthesis of Silylated Pyrrolidine Catalysts","Journal of Organic Chemistry","2011","76","","7065","7075","10.1021/jo200991q","","","0.71073","MoKα","","0.0248","0.0245","","","0.0633","0.0635","","","","","","1.029","","","","has coordinates","178444","2020-10-21","18:00:00",""
"4029512","15.9947","0.0008","6.2325","0.0002","21.7799","0.0008","90","","99.498","0.004","90","","2141.41","0.15","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C24 H40 O3 -","- C24 H40 O3 -","- C96 H160 O12 -","4","1","","Mydock-McGrane, Laurel; Rath, Nigam P.; Covey, Douglas F.","Synthesis of a Smoothened Cholesterol: 18,19-Di-nor-cholesterol.","The Journal of organic chemistry","2014","79","12","5636","5643","10.1021/jo500813n","","","0.71073","MoKα","","0.0469","0.0375","","","0.0834","0.0883","","","","","","1.033","","","","has coordinates","178474","2020-10-21","18:00:00",""
"4031373","12.921","","7.423","","12.921","","90","","90.1","","90","","1239.29","","","","","","","","","","","","","3","I 1 2 1","I 2y","5","","Sb2 Cl6.5 F3.5","","- Cl6.5 F3.5 Sb2 -","- Cl6.5 F3.5 Sb2 -","- Cl26 F14 Sb8 -","4","1","","Ballard, J.G.; Slim, D.R.; Birchall, T.","X-ray crystal structure of tetra-antimony(V) tridecachloride heptachloride, (Sb2 Cl6.5 F3.5)2","Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-)","1979","1979","","62","65","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4031472","9.244","","8.998","","9.241","","90","","92.53","","90","","767.894","","","","","","","","","","","","","6","I 1 2 1","I 2y","5","","K4 (Re (C N)7) (H2 O)2","","- C7 H4 K4 N7 O2 Re -","- C7 K4 N7 O2 Re -","- C14 K8 N14 O4 Re2 -","2","0.5","","Manoli, J.M.; Potvin, C.; Bregeault, J.M.; Griffith, W.P.","Crystal structure of potassium heptacyanorhenate(III) dihydrate","Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-)","1980","1980","","192","195","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4034572","28.4549","0.0014","6.8073","0.0003","70.292","0.003","90","","96.374","0.004","90","","13531.5","1.1","100","0.1","100","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C46 H63 O8 -","- C46 H63 O8 -","- C552 H756 O96 -","12","3","","Gao, Suyu; Wang, Dun; Chai, Hao; Xu, Jiamin; Li, Tianyu; Niu, Yingxue; Chen, Xinxin; Qiu, Feng; Li, Yang; Li, Hua; Chen, Lixia","Unusual <i>ent</i>-Labdane Diterpenoid Dimers and their Selective Activation of TRPV Channels.","The Journal of organic chemistry","2019","84","21","13595","13603","10.1021/acs.joc.9b01864","","x-ray","1.54184","CuKα","","0.0939","0.0786","","","0.2114","0.2289","","","","","","1.066","","","","has coordinates","223060","2020-10-21","18:00:00",""
"4034715","23.3389","0.0003","15.1799","0.0002","42.3532","0.0006","90","","102.714","0.002","90","","14637.1","0.4","298.3","1","298.3","1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C22 H31 N5 O3 Si -","- C21.5 H28.5 N5 O3 Si -","- C344 H456 N80 O48 Si16 -","16","4","","Qin, Tao; Li, Jian-Ping; Xie, Ming-Sheng; Qu, Gui-Rong; Guo, Hai-Ming","Synthesis of Chiral Acyclic Nucleosides by Sharpless Asymmetric Dihydroxylation: Access to Cidofovir and Buciclovir.","The Journal of organic chemistry","2018","83","24","15512","15523","10.1021/acs.joc.8b02442","","x-ray","1.54184","CuKα","","0.1005","0.0872","","","0.275","0.3009","","","","","","1.004","","","","has coordinates","226244","2020-10-21","18:00:00",""
"4036133","13.0908","0.0002","6.7839","0.0001","20.8733","0.0004","90","","95.182","0.002","90","","1846.11","0.05","173","2","173","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C20 H20 F N3 O5 -","- C20 H20 F N3 O5 -","- C80 H80 F4 N12 O20 -","4","1","","Medvecky, Michal; Istrate, Alena; Leumann, Christian J.","Synthesis and properties of 6'-fluoro-tricyclo-DNA.","The Journal of organic chemistry","2015","80","7","3556","3565","10.1021/acs.joc.5b00184","","","0.71073","MoKα","","0.0506","0.0405","","","0.0845","0.0913","","","","","","1.033","","","","has coordinates","234288","2020-10-21","18:00:00",""
"4036375","9.4054","0.0001","10.8382","0.0002","28.0924","0.0004","90","","97.196","0.001","90","","2841.12","0.07","240","2","240","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C63 H68 Cl2 Fe2 N2 O4 -","- C62 H66 Fe2 N2 O4 -","- C124 H132 Fe4 N4 O8 -","2","0.5","","Nottingham, Chris; Benson, Robert; Müller-Bunz, Helge; Guiry, Patrick J.","Synthesis of Ferrocene Oxazoline N,O ligands and Their Application in Asymmetric Ethyl- and Phenylzinc Additions to Aldehydes.","The Journal of organic chemistry","2015","80","20","10163","10176","10.1021/acs.joc.5b01766","","","0.71073","MoKα","","0.0358","0.0327","","","0.0938","0.0962","","","","","","1.126","","","","has coordinates","234620","2020-10-21","18:00:00",""
"4037529","13.5394","0.0007","5.6134","0.0002","19.1987","0.001","90","","107.79","0.006","90","","1389.37","0.12","293","2","","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C18 H16 O2 -","- C18 H16 O2 -","- C72 H64 O8 -","4","1","","Miao, Maozhong; Luo, Yi; Xu, Huaping; Jin, Mengchao; Chen, Zhengkai; Xu, Jianfeng; Ren, Hongjun","Strain-Promoted Nitration of 3-Cyclopropylideneprop-2-en-1-ones and the Application for the Synthesis of Pyrroles.","The Journal of organic chemistry","2017","82","23","12224","12237","10.1021/acs.joc.7b02087","","x-ray","1.54184","CuKα","","0.0392","0.0371","","","0.1011","0.104","","","","","","1.0305","","","","has coordinates","236282","2020-10-21","18:00:00",""
"4039027","12.8992","0.0004","6.1645","0.0002","35.2338","0.0011","90","","100.471","0.002","90","","2755.03","0.15","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","","tert-Butyl (S)-2-((S)-hydroxy((1R,2R)-2-((S)-2-((S)-hydroxy- ((1R,2R)-2-(methoxycarbonyl)cyclopentyl)methyl)pyrrolidine-1- carbonyl)cyclopentyl)methyl)pyrrolidine-1-carboxylate","","- C28 H46 N2 O7 -","- C28 H46 N2 O7 -","- C112 H184 N8 O28 -","4","1","","Garsi, Jean-Baptiste; Aguiar, Pedro M.; Berger, Gilles; Maris, Thierry; Hanessian, Stephen","Pseudodiproline (Pro-Cyp) Oligomers Fold into Helical Polyproline Type secondary structures","Journal of Organic Chemistry","2024","89","","4283","4293","10.1021/acs.joc.3c02840","","x-ray","1.54178","CuKα","","0.036","0.0328","","","0.0808","0.0831","","","","","","1.031","","","","has coordinates,has Fobs","291189","2024-04-11","20:20:01",""
"4061708","12.3895","0.001","10.1181","0.0006","13.7513","0.0012","90","","90.954","0.007","90","","1723.6","0.2","140","2","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C44 H32 O2 P2 -","- C44 H32 O2 P2 -","- C88 H64 O4 P4 -","2","0.5","","Dyson, Paul J.; Geldbach, Tilmann J.; Chaplin, Adrian B.; Hänni, Kevin D.; Scopelliti, Rosario","","Organometallics","2005","","","","","10.1021/om050568m","","","","","","","","","","","","","","","","","","","","","has coordinates","178514","2020-10-21","18:00:00",""
"4065139","16.368","0.005","12.22","0.002","17.633","0.007","90","","97.446","0.004","90","","3497.2","1.8","93","2","93","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C74 H96 N4 O2.5 Pd2 -","- C74 H92 N4 O2.5 Pd2 -","- C148 H184 N8 O5 Pd4 -","2","0.5","","Egbert, Jonathan D.; Chartoire, Anthony; Slawin, Alexandra M. Z.; Nolan, Steven P.","Synthesis, Characterization, and Reactivity of N-Heterocyclic Carbene Palladium(II) Hydroxide Dimers","Organometallics","2011","30","17","4494","","10.1021/om200579h","","","0.71073","MoKα","","0.059","0.0481","","","0.1036","0.1151","","","","","","1.093","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4071401","16.3029","0.0003","11.3714","0.0003","20.1949","0.0004","90","","112.352","0.002","90","","3462.57","0.14","123","","123","1","","","","","","","see text","6","I 1 2 1","I 2y","5","","","","- C37 H35 Cl2 I P2 Ru -","- C43.188 H33 I P2 Ru -","- C172.752 H132 I4 P8 Ru4 -","4","1","","Brunner, Henri; Muschiol, Manfred; Tsuno, Takashi; Takahashi, Takemoto; Zabel, Manfred","Pyramidal Stability of Chiral-at-Metal Half-Sandwich 16-Electron Fragments [CpRu(P−P′)]","Organometallics","2008","27","14","3514","","10.1021/om800148r","","x-ray","0.71073","MoKα","","0.0427","0.0316","","","0.0653","0.0674","","","","","","0.976","","","","has coordinates","178603","2020-10-21","18:00:00",""
"4088883","21.7416","0.0007","11.489","0.0002","43.5432","0.0014","90","","104.408","0.002","90","","10534.5","0.5","200","","200","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C51.5 H79 Lu N4 Si2 -","- C51.5 H79 Lu N4 Si2 -","- C412 H632 Lu8 N32 Si16 -","8","2","","Brunner, Tobias S.; Benndorf, Paul; Gamer, Michael T.; Knöfel, Nicolai; Gugau, Katharina; Roesky, Peter W.","Enantiopure Amidinate Complexes of the Rare-Earth Elements","Organometallics","2016","35","20","3474","","10.1021/acs.organomet.6b00523","","","0.71073","MoKα","","0.0692","0.0356","","","0.0597","0.0673","","","","","","0.874","","","","has coordinates,has disorder","237868","2020-10-21","18:00:00",""
"4107082","26.725","0.004","10.8721","0.0018","26.968","0.005","90","","91.165","0.002","90","","7834","2","100","2","100.15","","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C42.75 H36.5 Cl3.5 N O3 Os P2 -","- C42.75 H35 Cl3.5 N O3 Os P2 -","- C342 H280 Cl28 N8 O24 Os8 P16 -","8","2","","Wai Yiu Hung; Bin Liu; Wangge Shou; Ting Bin Wen; Chuan Shi; Herman H.-Y. Sung; Ian D. Williams; Zhenyang Lin; Guochen Jia","Electrophilic Substitution Reactions of Metallabenzynes","Journal of the American Chemical Society","2011","133","","18350","18360","10.1021/ja207315h","","","0.71073","MOKα","","0.0568","0.0496","","","0.1128","0.116","","","","","","1.036","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4110460","15.64","0.005","9.128","0.003","17.615","0.006","90","","97.83","0.02","90","","2491.3","1.4","293.1","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H36 N2 O3 -","- C30 H36 N2 O3 -","- C120 H144 N8 O12 -","4","1","","Shunji Aoki; Yasuo Watanabe; Mami Sanagawa; Andi Setiawan; Naoyuki Kotoku; Motomasa Kobayashi","Cortistatins A, B, C, and D, Anti-angiogenic Steroidal Alkaloids, from the Marine Sponge Corticium simplex","Journal of the American Chemical Society","2006","128","","3148","3149","10.1021/ja057404h","","","1.5419","CuKα","","","0.058","","","","0.16","","","","","","1.006","","","","has coordinates","295947","2024-11-15","22:25:06",""
"4113818","25.8992","0.001","25.3671","0.001","38.125","0.002","90","","92.409","0.001","90","","25025.5","1.9","193","2","193","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C162 H324 K9 Mo3 N18 O54 Sb24 -","- C162 H324 K9 Mo3 N18 O54 Sb24 -","- C648 H1296 K36 Mo12 N72 O216 Sb96 -","4","1","","Banu Kesanli; James Fettinger; Bryan Eichhorn","Controlled Aggregation of ME8n- Binary Anions (M = Cr, Mo; E = As, Sb) into One-Dimensional Arrays: Structures, Magnetism and Spectroscopy","Journal of the American Chemical Society","2003","125","","7367","7376","10.1021/ja034207e","","","0.71073","MoKα","","0.0951","0.0548","","","0.1285","0.1443","","","","","","0.987","","","","has coordinates,has disorder","178909","2020-10-21","18:00:00",""
"4115007","22.133","0.003","8.1435","0.0012","22.136","0.003","90","","107.488","0.003","90","","3805.4","0.9","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","Indene 3c","","","- C22 H12 F8 N2 -","- C22 H12 F8 N2 -","- C176 H96 F64 N16 -","8","2","","Igor V. Alabugin; Serguei V. Kovalenko","C1-C5 Photochemical Cyclization of Enediynes","Journal of the American Chemical Society","2002","124","","9052","9053","10.1021/ja026630d","","","0.71073","MoKα","","0.097","0.0551","","","0.1134","0.1314","","","","","","0.917","","","","has coordinates","178921","2020-10-21","18:00:00",""
"4117208","29.999","0.016","13.163","0.009","30.994","0.025","90","","108.83","0.04","90","","11584","14","150","0.2","150","0.2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C153.12 H214.32 Cl4 N4 Na6 Ni16 O97.04 -","- C153.12 H212.32 Cl4 N4 Na6 Ni16 O97.6 -","- C306.24 H424.64 Cl8 N8 Na12 Ni32 O195.2 -","2","0.5","","Brechin, Euan K.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.","Four Cubes and An Octahedron: A Nickel-Sodium Supracage Assembly","Journal of the American Chemical Society","1996","118","45","11293","11294","10.1021/ja962356+","","","1.54184","CuKα","","0.1617","0.0917","","0.3282","0.2267","","","","1.039","1.093","1.093","","","","","has coordinates,has disorder","270164","2021-10-29","12:11:40",""
"4117625","16.9929","0.0009","7.3879","0.0004","17.139","0.0009","90","","95.18","0.003","90","","2142.9","0.2","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C25 H30 O6 -","- C25 H30 O6 -","- C100 H120 O24 -","4","1","","Hsien-Chun Lo; Ruth Entwistle; Chun-Jun Guo; Manmeet Ahuja; Edyta Szewczyk; Jui-Hsiang Hung; Yi-Ming Chiang; Berl R. Oakley; Clay C. C. Wang","Two Separate Gene Clusters Encode the Biosynthetic Pathway for the Meroterpenoids Austinol and Dehydroaustinol in Aspergillus nidulans","Journal of the American Chemical Society","2012","134","","4709","4720","10.1021/ja209809t","","","0.71073","MoKα","","0.0407","0.0361","","","0.0561","0.0565","","","","","","1.977","","","","has coordinates","211332","2020-10-21","18:00:00",""
"4117976","24.3724","0.0003","5.7222","0.0001","24.8875","0.0004","90","","104.722","0.002","90","","3356.96","0.09","120","2","120","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C20 H18 F3 N O -","- C20 H18 F3 N O -","- C160 H144 F24 N8 O8 -","8","2","","Aakarsh Saxena; Bonnie Choi; Hon Wai Lam","Enantioselective Copper-Catalyzed Reductive Coupling of Alkenylazaarenes with Ketones","Journal of the American Chemical Society","2012","134","","8428","8431","10.1021/ja3036916","","","1.54178","CuKα","","0.0393","0.0387","","","0.1053","0.1061","","","","","","1.064","","","","has coordinates,has disorder","178950","2020-10-21","18:00:00",""
"4118232","25.396","0.006","7.751","0.002","27.382","0.007","90","","111.766","0.004","90","","5006","2","153","2","153","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C31 H27 Br N2 O -","- C31 H27 Br N2 O -","- C248 H216 Br8 N16 O8 -","8","2","","Daniel H. Paull; Chao Fang; James R. Donald; Andrew D. Pansick; Stephen F. Martin","Bifunctional Catalyst Promotes Highly Enantioselective Bromolactonizations To Generate Stereogenic C-Br Bonds","Journal of the American Chemical Society","2012","134","","11128","11131","10.1021/ja305117m","","","0.71075","MoKα","","0.1465","0.0813","","","0.1653","0.1966","","","","","","0.995","","","","has coordinates","178953","2020-10-21","18:00:00",""
"4119060","25.919","0.004","11.0585","0.0018","26.886","0.004","90","","115.146","0.012","90","","6976","2","153","2","153","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C76 H67 O14 P3 Ru -","- C76 H67 O14 P3 Ru -","- C304 H268 O56 P12 Ru4 -","4","1","","Emma L. McInturff; Eiji Yamaguchi; Michael J. Krische","Chiral-Anion-Dependent Inversion of Diastereo- and Enantioselectivity in Carbonyl Crotylation via Ruthenium-Catalyzed Butadiene Hydrohydroxyalkylation","Journal of the American Chemical Society","2012","134","","20628","20631","10.1021/ja311208a","","","0.71075","MoKα","","0.1357","0.0757","","","0.1487","0.179","","","","","","1.018","","","","has coordinates,has disorder","178961","2020-10-21","18:00:00",""
"4120224","14.7885","0.0018","15.481","0.002","14.806","0.002","90","","98.104","0.011","90","","3355.8","0.8","153","2","153","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C35 H52 N4 O4 -","- C35 H52 N4 O4 -","- C140 H208 N16 O16 -","4","1","","Zhiguo Bian; Christopher C. Marvin; Stephen F. Martin","Enantioselective Total Synthesis of (-)-Citrinadin A and Revision of Its Stereochemical Structure","Journal of the American Chemical Society","2013","135","","10886","10889","10.1021/ja405547f","","","0.71075","MoKα","","0.0462","0.0428","","","0.1099","0.1123","","","","","","1.07","","","","has coordinates","178979","2020-10-21","18:00:00",""
"4122385","17.0006","0.0002","20.7788","0.0003","43.9704","0.0007","90","","90.9576","0.0014","90","","15530.5","0.4","123","0.1","123","0.1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C276 H212 B6 Cu3 F24 N22 O26 -","- C276 H212 B6 Cu3 F24 N22 O26 -","- C552 H424 B12 Cu6 F48 N44 O52 -","2","0.5","","Gütz, Christoph; Hovorka, Rainer; Struch, Niklas; Bunzen, Jens; Meyer-Eppler, Georg; Qu, Zheng-Wang; Grimme, Stefan; Topić, Filip; Rissanen, Kari; Cetina, Mario; Engeser, Marianne; Lützen, Arne","Enantiomerically Pure Trinuclear Helicates via Diastereoselective Self-Assembly and Characterization of Their Redox Chemistry.","Journal of the American Chemical Society","2014","136","33","11830","11838","10.1021/ja506327c","","","1.54184","CuKα","","0.0992","0.0855","","","0.2383","0.265","","","","","","1.069","","","","has coordinates,has disorder","179025","2020-10-21","18:00:00",""
"4122701","14.7885","0.0018","15.481","0.002","14.806","0.002","90","","98.104","0.011","90","","3355.8","0.8","153","2","153","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C35 H52 N4 O4 -","- C35 H52 N4 O4 -","- C140 H208 N16 O16 -","4","1","","Bian, Zhiguo; Marvin, Christopher C.; Pettersson, Martin; Martin, Stephen F.","Enantioselective Total Syntheses of Citrinadins A and B. Stereochemical Revision of Their Assigned Structures.","Journal of the American Chemical Society","2014","136","40","14184","","10.1021/ja5074646","","","0.71075","MoKα","","0.0462","0.0428","","","0.1099","0.1123","","","","","","1.07","","","","has coordinates","179029","2020-10-21","18:00:00",""
"4123764","19.2746","0.0009","7.6362","0.0002","20.2859","0.0006","90","","101.507","0.001","90","","2925.76","0.18","100","1","100","1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C16 H20 Cl N O -","- C16 H20 Cl N O -","- C128 H160 Cl8 N8 O8 -","8","2","","Zou, Yike; Melvin, Jason E.; Gonzales, Stephen S.; Spafford, Matthew J.; Smith, 3rd, Amos B","Total Synthesis of (-)-Nodulisporic Acid D.","Journal of the American Chemical Society","2015","137","22","7095","7098","10.1021/jacs.5b04728","","","0.71073","MoKα","","0.0288","0.0269","","","0.071","0.0723","","","","","","1.043","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4128370","17.9455","0.0006","4.9568","0.0001","19.3568","0.0007","90","","112.704","0.004","90","","1588.41","0.1","100.01","0.12","100.01","0.12","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C19 H19 Br O2 -","- C19 H19 Br O2 -","- C76 H76 Br4 O8 -","4","1","","Holt, Connor; Alachouzos, Georgios; Frontier, Alison J.","Leveraging the Halo-Nazarov Cyclization for the Chemodivergent Assembly of Functionalized Haloindenes and Indanones.","Journal of the American Chemical Society","2019","141","13","5461","5469","10.1021/jacs.9b00198","","x-ray","1.54184","CuKα","","0.0556","0.0541","","","0.1409","0.1428","","","","","","1.082","","","","has coordinates","221493","2020-10-21","18:00:00",""
"4130035","22.756","0.003","5.9048","0.0008","27.03","0.003","90","","95.999","0.009","90","","3612.1","0.8","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","ZO-1-21","","","- C21 H20 Br N O2 -","- C21 H20 Br N O2 -","- C168 H160 Br8 N8 O16 -","8","2","","Liu, Chun; Oblak, E. Zachary; Vander Wal, Mark N.; Dilger, Andrew K.; Almstead, Danielle K.; MacMillan, David W. C.","Oxy-Allyl Cation Catalysis: An Enantioselective Electrophilic Activation Mode.","Journal of the American Chemical Society","2016","138","7","2134","2137","10.1021/jacs.5b13041","","","0.71073","MoKα","","0.0562","0.0338","","","0.0634","0.0666","","","","","","0.867","","","","has coordinates","240628","2020-10-21","18:00:00",""
"4130435","17.3093","0.0004","6.24868","0.00015","29.0192","0.0008","90","","102.724","0.003","90","","3061.65","0.14","100","0.11","100","0.11","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C34 H34 Br2 N2 O3 -","- C34 H34 Br2 N2 O3 -","- C136 H136 Br8 N8 O12 -","4","1","","Poulsen, Pernille H.; Vergura, Stefania; Monleón, Alicia; Jørgensen, Danny Kaare Bech; Jørgensen, Karl Anker","Controlling Asymmetric Remote and Cascade 1,3-Dipolar Cycloaddition Reactions by Organocatalysis.","Journal of the American Chemical Society","2016","138","20","6412","6415","10.1021/jacs.6b03546","","x-ray","0.71073","MoKα","","0.0545","0.0456","","","0.1141","0.1217","","","","","","1.054","","","","has coordinates","240868","2020-10-21","18:00:00",""
"4130517","9.4271","0.0001","6.00798","0.00004","29.03","0.0002","90","","93.1504","0.0008","90","","1641.71","0.02","120","2","120","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C22 H20 O2 -","- C22 H20 O2 -","- C88 H80 O8 -","4","1","","Clarke, Christopher; Incerti-Pradillos, Celia A; Lam, Hon Wai","Enantioselective Nickel-Catalyzed anti-Carbometallative Cyclizations of Alkynyl Electrophiles Enabled by Reversible Alkenylnickel E/Z Isomerization.","Journal of the American Chemical Society","2016","138","26","8068","8071","10.1021/jacs.6b04206","","x-ray","1.54184","CuKα","","0.027","0.027","","","0.0692","0.0692","","","","","","1.079","","","","has coordinates","240924","2020-10-21","18:00:00",""
"4130759","18.49","0.03","6.052","0.007","19.25","0.03","90","","118.64","0.03","90","","1891","5","123","","123","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C26 H22 S -","- C26 H22 S -","- C104 H88 S4 -","4","1","","Meng, Lingkui; Fujikawa, Takao; Kuwayama, Motonobu; Segawa, Yasutomo; Itami, Kenichiro","Thiophene-Fused π-Systems from Diarylacetylenes and Elemental Sulfur.","Journal of the American Chemical Society","2016","138","32","10351","10355","10.1021/jacs.6b06486","","","0.71075","MoKα","","0.1901","0.0804","","","0.1847","0.2849","","","","","","1.057","","","","has coordinates,has disorder","241127","2020-10-21","18:00:00",""
"4131298","33.36","0.03","5.857","0.004","34.01","0.04","90","","90.95","0.012","90","","6644","11","123","2","123","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C26.67 H30.67 O1.33 -","- C26.6667 H32 O1.33333 -","- C320 H384 O16 -","12","3","","Guo, Yi-An; Liang, Tao; Kim, Seung Wook; Xiao, Hongde; Krische, Michael J.","Nickel-Catalyzed Cross-Coupling of Vinyl Dioxanones to Form Enantiomerically Enriched Cyclopropanes.","Journal of the American Chemical Society","2017","139","20","6847","6850","10.1021/jacs.7b03371","","","0.71073","MoKα","","0.3306","0.1585","","","0.3806","0.4515","","","","","","1.021","","","","has coordinates","241530","2020-10-21","18:00:00",""
"4132450","19.2746","0.0009","7.6362","0.0002","20.2859","0.0006","90","","101.507","0.001","90","","2925.76","0.18","100","1","100","1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C16 H20 Cl N O -","- C16 H20 Cl N O -","- C128 H160 Cl8 N8 O8 -","8","2","","Zou, Yike; Li, Xiangqin; Yang, Yun; Berritt, Simon; Melvin, Jason; Gonzales, Stephen; Spafford, Matthew; Smith, 3rd, Amos B","Total Synthesis of (-)-Nodulisporic Acids D, C, and B: Evolution of a Unified Synthetic Strategy.","Journal of the American Chemical Society","2018","140","30","9502","9511","10.1021/jacs.8b04053","","","0.71073","MoKα","","0.0288","0.0269","","","0.071","0.0723","","","","","","1.043","","","","has coordinates","242432","2020-10-21","18:00:00",""
"4134173","14.0151","0.0005","6.2442","0.0002","24.7473","0.0008","90","","101.462","0.004","90","","2122.52","0.13","150","2","150","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C14 H12 S -","- C14 H12 S -","- C112 H96 S8 -","8","2","","Patel, Harshal D.; Tran, Thanh-Huyen; Sumby, Christopher J.; Pašteka, Lukáš F; Fallon, Thomas","Boronate Ester Bullvalenes.","Journal of the American Chemical Society","2020","142","8","3680","3685","10.1021/jacs.9b12930","","x-ray","0.71073","MoKα","","0.0478","0.0397","","","0.0832","0.087","","","","","","1.028","","","","has coordinates,has disorder","248706","2020-10-21","18:00:00",""
"4302109","19.28","0.008","8.913","0.004","20.21","0.009","90","","105.75","0.03","90","","3343","3","298","2","298","2","","","","","","","laboratory","5","I 1 2 1","I 2y","5","","","","- C29 H35 F6 O6 Ru -","- C29 H35 F6 O6 Ru -","- C116 H140 F24 O24 Ru4 -","4","1","","Hisako Sato; Yukie Mori; Yutaka Fukuda; Akihiko Yamagishi","Syntheses and Vibrational Circular Dichroism Spectra of the Complete Series of [Ru((-)- or (+)-tfac)n(acac)3-n] (n= 0 ~ 3, tfac = 3-Trifluoroacetylcamphorato and acac = Acetylacetonato)","Inorganic Chemistry","2009","48","","4354","4361","10.1021/ic801971p","","","0.71073","MoKα","","0.1156","0.1045","","","0.2482","0.2544","","","","","","1.152","","","","has coordinates","179059","2020-10-21","18:00:00",""
"4306485","11.86","0.006","6.16","0.002","12","0.009","90","","96.696","0.006","90","","870.7","0.8","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- B2 Ge3 K2 O10 -","- B2 Ge3 K2 O10 -","- B8 Ge12 K8 O40 -","4","1","","Fang Kong; Hai-Long Jiang; Ting Hu; Jiang-Gao Mao","CsB3GeO7 and K2B2Ge3O10: Explorations of New Second-Order Nonlinear Optical Materials in the Borogermanate Systems","Inorganic Chemistry","2008","47","","10611","10617","10.1021/ic801292p","","","0.71073","MoKα","","0.0243","0.0222","","","0.0577","0.0581","","","","","","1.043","","","","has coordinates","179102","2020-10-21","18:00:00",""
"4309225","34.2588","0.0018","35.9324","0.0019","35.1","0.002","90","","90.239","0.002","90","","43208","4","150","2","150","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C181 H180 Cd17 P2 S30 -","- C181 Cd17 P2 S30 -","- C1448 Cd136 P16 S240 -","8","2","","Marty W. DeGroot; Nicholas J. Taylor; John F. Corrigan","Controlled Synthesis of Ternary II-II'-VI Nanoclusters and the Effects of Metal Ion Distribution on Their Spectral Properties","Inorganic Chemistry","2005","44","","5447","5458","10.1021/ic0481576","","x-ray","0.71073","MoKα","","0.1563","0.1067","","","0.2538","0.2758","","","","","","1.328","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4309286","17.719","0.008","5.663","0.002","19.39","0.012","90","","103.573","0.003","90","","1891.3","1.6","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- Cl3 Cu Nd4 O15 Te5 -","- Cl3 Cu Nd4 O15 Te5 -","- Cl12 Cu4 Nd16 O60 Te20 -","4","1","","Yue-Ling Shen; Jiang-Gao Mao","Syntheses, Crystal Structures, and Properties of Six New Lanthanide(III) Transition Metal Tellurium(IV) Oxyhalides with Three Types of Structures","Inorganic Chemistry","2005","44","","5328","5335","10.1021/ic050420v","","","0.71073","MoKα","","0.0364","0.0304","","","0.055","0.0576","","","","","","1.003","","","","has coordinates","179130","2020-10-21","18:00:00",""
"4311145","18.3225","0.001","6.2068","0.0003","20.3289","0.0011","90","","94.787","0.001","90","","2303.8","0.2","296","0.2","296","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C10 H22 Cl6 N2 O5 Sn2 -","- C10 H16 Cl6 N2 O5 Sn2 -","- C40 H64 Cl24 N8 O20 Sn8 -","4","1","","Yong-Hua Li; Zhi-Rong Qu; Hong Zhao; Qiong Ye; Li-Xin Xing; Xi-Sen Wang; Ren-Gen Xiong; Xiao-Zeng You","A Novel TGS-like Inorganic-Organic Hybrid and a Preliminary Investigation of Its Possible Ferroelectric Behavior","Inorganic Chemistry","2004","43","","3768","3770","10.1021/ic034672c","","","0.71073","MoKα","","0.0304","0.0292","","","0.0899","0.0913","","","","","","0.749","","","","has coordinates","179150","2020-10-21","18:00:00",""
"4311153","26.0588","0.0009","25.3583","0.0008","38.0508","0.0017","90","","92.365","0.001","90","","25122.8","1.6","193","2","193","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C162 H324 K9 N18 Nb3 O54 Sb24 -","- C162 H324 K9 N18 Nb3 O54 Sb24 -","- C648 H1296 K36 N72 Nb12 O216 Sb96 -","4","1","","Banu Kesanli; James Fettinger; Brian Scott; Bryan Eichhorn","Gas Phase, Solution, and Solid State Alkali Ion Binding by the [NbE8]3- (E = As, Sb) Complexes: Synthesis, Structure, and Spectroscopy","Inorganic Chemistry","2004","43","","3840","3846","10.1021/ic035397x","","","0.71073","MoKα","","0.1286","0.094","","","0.2561","0.2918","","","","","","2.003","","","","has coordinates,has disorder","179150","2020-10-21","18:00:00",""
"4314162","10.1547","0.0007","16.5497","0.0011","10.3205","0.0009","90","","109.82","0.003","90","","1631.7","0.2","200","0.1","200","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C21 H27 Cl Fe3 N3 O20 -","- C20 H26 Cl Fe3 N3 O20.76 -","- C40 H52 Cl2 Fe6 N6 O41.52 -","2","0.5","","Wendy Hibbs; Petra J. van Koningsbruggen; Atta M. Arif; William W. Shum; Joel S. Miller","One- and Two-Step Spin-Crossover Behavior of [FeII(isoxazole)6]2+ and the Structure and Magnetic Properties of Triangular [FeIII3O(OAc)6(isoxazole)3][ClO4]","Inorganic Chemistry","2003","42","","5645","5653","10.1021/ic034226p","","","0.71073","MoKα","","0.0512","0.0405","","","0.1006","0.1066","","","","","","1.028","","","","has coordinates","179211","2020-10-21","18:00:00",""
"4315504","8.356","0.005","7.7609","0.0018","11.166","0.004","90","","90.09","0.03","90","","724.1","0.5","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- H4 I4 K2 Mn O14 -","- H4 I4 K2 Mn O14 -","- H8 I8 K4 Mn2 O28 -","2","0.5","","Pei-Xin Li; Chun-Li Hu; Xiang Xu; Rui-Yao Wang; Chuan-Fu Sun; Jiang-Gao Mao","Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII-IV-O Systems","Inorganic Chemistry","2010","49","","4599","4605","10.1021/ic100234e","","","0.71073","MoKα","","0.014","0.0139","","","0.0313","0.0314","","","","","","1.02","","","","has coordinates","179235","2020-10-21","18:00:00",""
"4315505","8.285","0.007","7.738","0.003","11.043","0.006","90","","90.06","0.05","90","","708","0.8","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- Co H4 I4 K2 O14 -","- Co H4 I4 K2 O14 -","- Co2 H8 I8 K4 O28 -","2","0.5","","Pei-Xin Li; Chun-Li Hu; Xiang Xu; Rui-Yao Wang; Chuan-Fu Sun; Jiang-Gao Mao","Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII-IV-O Systems","Inorganic Chemistry","2010","49","","4599","4605","10.1021/ic100234e","","","0.71073","MoKα","","0.0367","0.0355","","","0.0722","0.0736","","","","","","1.077","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4315506","8.289","0.004","7.733","0.008","11.08","0.012","90","","90.12","0.03","90","","710.2","1.1","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- H4 I4 K2 O14 Zn -","- H4 I4 K2 O14 Zn -","- H8 I8 K4 O28 Zn2 -","2","0.5","","Pei-Xin Li; Chun-Li Hu; Xiang Xu; Rui-Yao Wang; Chuan-Fu Sun; Jiang-Gao Mao","Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII-IV-O Systems","Inorganic Chemistry","2010","49","","4599","4605","10.1021/ic100234e","","","0.71073","MoKα","","0.02","0.02","","","0.0453","0.0453","","","","","","1.066","","","","has coordinates","179235","2020-10-21","18:00:00",""
"4315507","8.305","0.009","7.76","0.008","11.101","0.012","90","","90.009","0.018","90","","715.4","1.3","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- H4 I4 K2 Mg O14 -","- H4 I4 K2 Mg O14 -","- H8 I8 K4 Mg2 O28 -","2","0.5","","Pei-Xin Li; Chun-Li Hu; Xiang Xu; Rui-Yao Wang; Chuan-Fu Sun; Jiang-Gao Mao","Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII-IV-O Systems","Inorganic Chemistry","2010","49","","4599","4605","10.1021/ic100234e","","","0.71073","MoKα","","0.0699","0.0676","","","0.176","0.1803","","","","","","1.056","","","","has coordinates","179235","2020-10-21","18:00:00",""
"4318950","15.349","0.003","9.686","0.002","18.658","0.004","90","","102.74","0.03","90","","2705.6","1","293","2","293","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C14.5 H24 Br4 N6 O7.5 Re2 -","- C14.5 H24 Br4 N6 O7.5 Re2 -","- C58 H96 Br16 N24 O30 Re8 -","4","1","","Christian Tessier; Fernande D. Rochon; André L. Beauchamp","Oxorhenium(V) Complexes with the Non-Sulfur-Containing Amino Acid Histidine","Inorganic Chemistry","2002","41","","6527","6536","10.1021/ic025809m","","","0.71073","MoKα","","0.0954","0.0489","","","0.094","0.1101","","","","","","0.994","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4321397","9.5857","0.0002","5.9399","0.0001","8.9759","0.0002","90","","90.409","0.001","90","","511.058","0.018","173","2","173","2","","","","","","","D. Columbo / Prof. W. Gladfelter","3","I 1 2 1","I 2y","5","2a","Nitronium Tetranitratogallate","","- Ga N5 O14 -","- Ga N5 O14 -","- Ga2 N10 O28 -","2","0.5","","Daniel G. Colombo; Victor G. Young,; Wayne L. Gladfelter","Crystal Structures of Nitronium Tetranitratogallate and Its Reversible Solid-State Phase Transition Mediated by Nonmerohedral Twinning","Inorganic Chemistry","2000","39","","4621","4624","10.1021/ic0002418","","","0.71073","MoKα","","0.0385","0.0384","","0.0992","","0.099","","","1.021","","","1.02","","","","has coordinates","179316","2020-10-21","18:00:00",""
"4321398","9.5898","0.0002","5.9376","0.0001","8.9784","0.0001","90","","90.42","0.001","90","","511.22","0.015","173","2","173","2","","","","","","","D. Columbo / Prof. W. Gladfelter","3","I 1 2 1","I 2y","5","2b","Nitronium Tetranitratogallate","","- Ga N5 O14 -","- Ga N5 O14 -","- Ga2 N10 O28 -","2","0.5","","Daniel G. Colombo; Victor G. Young,; Wayne L. Gladfelter","Crystal Structures of Nitronium Tetranitratogallate and Its Reversible Solid-State Phase Transition Mediated by Nonmerohedral Twinning","Inorganic Chemistry","2000","39","","4621","4624","10.1021/ic0002418","","","0.71073","MoKα","","0.0473","0.047","","0.1288","","0.1284","","","1.043","","","1.044","","","","has coordinates","179316","2020-10-21","18:00:00",""
"4322762","15.487","0.002","8.1988","0.0006","20.958","0.003","90","","95.922","0.012","90","","2646.9","0.5","180","2","180","2","","","","","","","synthetic route","4","I 1 2 1","I 2y","5","","","","- C28 H40 N4 O2 -","- C28 H40 N4 O2 -","- C112 H160 N16 O8 -","4","1","","Géraldine Lenoble; Pascal G. Lacroix; Jean-Claude Daran; Santo Di Bella; Keitaro Nakatani","Syntheses, Crystal Structures, and NLO Properties of New Chiral Inorganic Chromophores for Second-Harmonic Generation","Inorganic Chemistry","1998","37","","2158","2165","10.1021/ic970481w","","","0.71073","MoKα","","","0.0438","","","0.049","","","","","1.1","1.1","","","","","has coordinates","211332","2020-10-21","18:00:00",""
"4331196","13.362","0.006","12.353","0.006","15.33","0.008","90","","93.21","0.012","90","","2526","2","100","2","100","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H33 N5 O2 -","- C30 H33 N5 O2 -","- C120 H132 N20 O8 -","4","1","","Désirée C. Sauer; Hubert Wadepohl; Lutz H. Gade","Cobalt Alkyl Complexes of a New Family of Chiral 1,3-Bis(2-pyridylimino)isoindolates and Their Application in Asymmetric Hydrosilylation","Inorganic Chemistry","2012","51","","12948","12958","10.1021/ic3020749","","x-ray","0.71073","MoKα","","0.0518","0.0444","","","0.1117","0.1183","","","","","","1.033","","","","has coordinates","179414","2020-10-21","18:00:00",""
"4331399","16.74","","7.25","","10.62","","90","","90.05","","90","","1288.9","","","","","","","","","","","","","3","I 1 2 1","I 2y","5","","Hg (C N)2 Ag N O3 (H2 O)2","","- Ag Hg O2 -","- Ag Hg O2 -","- Ag6 Hg6 O12 -","6","1.5","","Britton, D.; Mahon, C.","The Crystal Structure of Mercury(II) Cyanide-Silver Nitrate Dihydrate","Inorganic Chemistry","1971","10","","586","589","10.1021/ic50097a028","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4332194","9.9546","0.0014","8.383","0.0011","13.289","0.003","90","","97.437","0.002","90","","1099.6","0.3","319","2","319","2","","","","","","","","6","I 1 2 1","I 2y","5","","Bis(N,N-diethylethylenediamine)copper(II) Perchlorate","","- C6 H16 Cl Cu0.5 N2 O4 -","- C6 H16 Cl Cu0.5 N2 O4 -","- C24 H64 Cl4 Cu2 N8 O16 -","4","1","","Naumov, Panče; Sakurai, Kenji; Asaka, Toru; Belik, Alexei A.; Adachi, Shin-ichi; Takahashi, Junichi; Koshihara, Shin-ya","Structural Basis for the Phase Switching of Bisaminecopper(II) Cations at the Thermal Limits of Lattice Stability","Inorganic Chemistry","2006","45","13","5027","5033","10.1021/ic060110s","","","0.71073","MoKα","","0.1383","0.0821","","","0.1915","0.2176","","","","","","0.81","","","","has coordinates,has disorder","179424","2020-10-21","18:00:00",""
"4336696","3.71128","0.00023","3.68935","0.00024","12.39","0.0008","90","","90.686","0.0005","90","","169.634","0.019","298","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- Al Eu2 N0.1 O3.75 -","- Al Eu2 N0.1 O3.75 -","- Al2 Eu4 N0.2 O7.5 -","2","0.5","","Keitaro Tezuka; Yoshimi Tokuhara; Makoto Wakeshima; Yue Jin Shan; Hideo Imoto; Yukio Hinatsu","Crystal Structures and Properties of Europium Aluminum Oxynitride Eu2AlO3.75N0.1 and Europium Aluminum Oxide EuAl2O4","Inorganic Chemistry","2013","52","","12972","12979","10.1021/ic4013334","powder diffraction","","1.54059","CuKa1","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4343630","9.229","","9.097","","9.341","","90","","92.49","","90","","783.495","","","","","","","","","","","","","6","I 1 2 1","I 2y","5","","K4 (V (C N)7) (H2 O)2","","- C7 H4 K4 N7 O2 V -","- C7 K4 N7 O2 V -","- C14 K8 N14 O4 V2 -","2","0.5","","Levenson, R.A.; Towns, R.L.R.","Crystal and molecular structure of potassium heptacyanovanadate(III) dihydrate","Inorganic Chemistry","1974","13","","105","109","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4349972","14.5931","0.0005","12.2058","0.0005","16.6043","0.0005","90","","95.409","0.003","90","","2944.4","0.18","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","[Cu(NNN-Naph)-OH-Cu(NNN-Naph)](Et4N).DMF","","","- C65 H62 Cu2 N8 O6 -","- C65 H62 Cu2 N8 O6 -","- C130 H124 Cu4 N16 O12 -","2","0.5","","Zhang, Xiaofeng; Zhang, Zilong; Xiang, Shiqun; Zhu, Yingzu; Chen, Changneng; Huang, Deguang","Base induced C–CN bond cleavage at room temperature: a convenient method for the activation of acetonitrile","Inorganic Chemistry Frontiers","2019","6","5","1135","","10.1039/C8QI01258J","","","1.54184","CuKα","","0.0534","0.0527","","","0.1495","0.1517","","","","","","1.069","","","","has coordinates,has disorder","294959","2024-10-01","15:49:44",""
"4509187","20.177","0.0015","15.218","0.001","29.833","0.002","90","","103.466","0.01","90","","8908.5","1.1","120","2","120","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C284 H142 Cl4 N12 S2 Zn2 -","- C284 H142 Cl4 N12 S2 Zn2 -","- C568 H284 Cl8 N24 S4 Zn4 -","2","0.5","","Konarev, Dmitri V.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Design of Molecular and Ionic Complexes of Fullerene C60with Metal(II) Octaethylporphyrins, MIIOEP (M = Zn, Co, Fe, and Mn) Containing Coordination M−N(ligand) and M−C(C60−) Bonds","Crystal Growth & Design","2009","9","2","1170","","10.1021/cg8010184","","","0.71073","MoKα","","0.0846","0.0801","","","0.211","0.2158","","","","","","1.034","","","","has coordinates,has disorder","179627","2020-10-21","18:00:00",""
"4514408","11.7485","0.0003","26.0007","0.0009","18.5841","0.0006","90","","106.036","0.003","90","","5456","0.3","150","","150","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C62 H74.56 Ag O4.78 P2 -","- C62 H74.56 Ag O4.78 P2 -","- C248 H298.24 Ag4 O19.12 P8 -","4","1","","Batuecas, María; Luo, Junfei; Gergelitsová, Ivana; Krämer, Katrina; Whitaker, Daniel; Vitorica-Yrezabal, Iñigo J.; Larrosa, Igor","Catalytic Asymmetric C‒H Arylation of (η6-Arene)Chromium Complexes: Facile Access to Planar-Chiral Phosphines","ACS Catalysis","2019","9","6","5268","","10.1021/acscatal.9b00918","","x-ray","0.71073","MoKα","","0.0813","0.0523","","","0.1157","0.125","","","","","","1.011","","","","has coordinates,has disorder","223175","2020-10-21","18:00:00",""
"4514894","10.013","0.0002","7.4903","0.0002","22.9488","0.0007","90","","98.688","0.002","90","","1701.42","0.08","93","2","93","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C19 H30 O3 -","- C19 H30 O3 -","- C76 H120 O12 -","4","1","","Li, Junqi; Grosslight, Samantha; Miller, Scott J.; Sigman, Matthew S.; Toste, F. Dean","Site-Selective Acylation of Natural Products with BINOL-Derived Phosphoric Acids","ACS Catalysis","2019","","","9794","","10.1021/acscatal.9b03535","","","1.54184","CuKα","","0.0338","0.0337","","","0.085","0.085","","","","","","1.142","","","","has coordinates","220052","2020-10-21","18:00:00",""
"4515469","22.7393","0.0008","5.2121","0.0001","14.2943","0.0004","90","","93.045","0.003","90","","1691.76","0.08","93","2","93","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C17 H14 Br N O4 -","- C17 H14 Br N O4 -","- C68 H56 Br4 N4 O16 -","4","1","","Featherston, Aaron L.; Shugrue, Christopher R.; Mercado, Brandon Q.; Miller, Scott J.","Phosphothreonine (pThr)-Based Multifunctional Peptide Catalysis for Asymmetric Baeyer-Villiger Oxidations of Cyclobutanones.","ACS catalysis","2019","9","1","242","252","10.1021/acscatal.8b04132","","","1.54184","CuKα","","0.0393","0.0375","","","0.0952","0.0969","","","","","","1.04","","","","has coordinates","225624","2020-10-21","18:00:00",""
"4517697","7.6128","0.0002","9.7121","0.0003","87.346","0.002","90","","90.272","0.003","90","","6458","0.3","100.01","0.1","100.01","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C24 H42 O2 -","- C24 H42 O2 -","- C288 H504 O24 -","12","3","","Fast, Caleb D.; Jones, Caleb A. H.; Schley, Nathan D.","Selectivity and Mechanism of Iridium-Catalyzed Cyclohexyl Methyl Ether Cleavage","ACS Catalysis","2020","","","6450","6456","10.1021/acscatal.0c01718","","x-ray","1.54184","CuKα","","0.0589","0.0476","","","0.1143","0.1275","","","","","","1.057","","","","has coordinates,has disorder","257047","2020-10-21","18:00:00",""
"4518644","25.1664","0.0007","17.0909","0.0006","22.9344","0.0007","90","","91.506","0.003","90","","9861.1","0.5","122.99","0.1","122.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C180 H192 Ag Cu16 P12 S8 -","- C180 H192 Ag Cu16 P12 S8 -","- C360 H384 Ag2 Cu32 P24 S16 -","2","0.5","","Han, Bao-Liang; Wang, Zhi; Gupta, Rakesh Kumar; Feng, Lei; Wang, Suna; Kurmoo, Mohamedally; Gao, Zhi-Yong; Schein, Stan; Tung, Chen-Ho; Sun, Di","Precise Implantation of an Archimedean Ag@Cu<sub>12</sub> Cuboctahedron into a Platonic Cu<sub>4</sub>Bis(diphenylphosphino)hexane<sub>6</sub> Tetrahedron.","ACS nano","2021","","","","","10.1021/acsnano.1c00942","","x-ray","0.71073","MoKα","","0.0738","0.0537","","","0.1309","0.1404","","","","","","1.021","","","","has coordinates","264707","2021-04-29","21:55:05",""
"6000694","12.0317","","6.9269","","12.6712","","90","","90.27","","90","","1056.04","","","","","","","","","","","","","4","I 1 2 1","","","","","","- Ca H O4.5 S -","","","","","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and CaSO4.0.6 H2O by powder diffraction methods","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000695","11.9845","","6.9292","","12.7505","","90","","90","","90","","1058.84","","","","","","","","","","","","","4","I 1 2 1","","","","","","- Ca H1.2 O4.6 S -","","","","","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and CaSO4.0.6 H2O by powder diffraction methods","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"7000849","11.6121","0.0005","3.8371","0.0002","14.1714","0.0009","90","","102.756","0.002","90","","615.85","0.06","150","","150","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C10 H10 N8 Pt -","- C10 H10 N8 Pt -","- C20 H20 N16 Pt2 -","2","0.5","","Mackay, Fiona S.; Farrer, Nicola J.; Salassa, Luca; Tai, Hui-Chung; Deeth, Robert J.; Moggach, Stephen A.; Wood, Peter A.; Parsons, Simon; Sadler, Peter J.","Synthesis, characterisation and photochemistry of PtIV pyridyl azido acetato complexes","Dalton Transactions","2009","","13","2315","2325","10.1039/b820550g","","","0.71073","MoKα","","0.0264","0.0264","","0.069","0.069","0.069","","","","","","1.0246","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7001513","12.5604","0.0009","6.9287","0.0005","35.989","0.003","90","","92.265","0.009","90","","3129.6","0.4","150","2","150","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C25 H29 B2 Cu1.5 F8 N5 O6.5 -","- C25 H26 B2 Cu1.5 F8 N5 O6.5 -","- C100 H104 B8 Cu6 F32 N20 O26 -","4","1","","Biswas, Chaitali; Drew, Michael G. B.; Estrader, Marta; Ghosh, Ashutosh","Copper(II) complexes of mono-anionic glutamate: anionic influence in the variations of molecular and supramolecular structures","Dalton Transactions","2009","","25","5015","5022","10.1039/b906015d","","","0.71073","MoKα","","0.1406","0.07","","","0.165","0.1852","","","","","","0.948","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7001696","7.398","0.006","11.296","0.008","8.245","0.01","90","","97.73","0.011","90","","682.8","1.1","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- Ag2 Mo3 O16 Te3 -","- Ag2 Mo3 O16 Te3 -","- Ag4 Mo6 O32 Te6 -","2","0.5","","Zhou, Yong; Hu, Chun-Li; Hu, Ting; Kong, Fang; Mao, Jiang-Gao","Explorations of new second-order NLO materials in the AgI-MoVI/WVI-TeIV-O systems","Dalton Transactions","2009","","29","5747","","10.1039/b903159f","","","0.71073","MoKα","","0.0516","0.0509","","","0.129","0.1294","","","","","","1.135","","","","has coordinates","179714","2020-10-21","18:00:00",""
"7019025","5.5776","0.0003","7.5976","0.0004","22.5774","0.0013","90","","92.097","0.005","90","","956.11","0.09","173","2","173","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C23 H19 N3 S2 -","- C23 H19 N3 S2 -","- C46 H38 N6 S4 -","2","0.5","","Nobbs, James D.; Tomov, Atanas K.; Cariou, Renan; Gibson, Vernon C.; White, Andrew J. P.; Britovsek, George J. P.","Thio-Pybox and Thio-Phebox complexes of chromium, iron, cobalt and nickel and their application in ethylene and butadiene polymerisation catalysis","Dalton Transactions","2012","41","19","5949","","10.1039/c2dt30324h","","","0.71073","MoKα","","0.068","0.0389","","","0.0761","0.0816","","","","","","0.898","","","","has coordinates","179894","2020-10-21","18:00:00",""
"7031204","11.7817","0.0002","9.9864","0.0003","21.2165","0.0003","90","","101.519","0.002","90","","2445.99","0.09","100","1","100","1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C24 H54 Mn8 O47 -","- C24 H52 Mn8 O47.01 -","- C48 H104 Mn16 O94.02 -","2","0.5","","Falvello, Larry R.; Forcén-Vázquez, Elena; Palacio, Fernando; Sanz, Sergio; Tomás, Milagros","A discrete neutral transition-metal citrate cubane with an M4O4 core; coordinative versatility of the [M(II)4(citrate)4](8-) fragment.","Dalton transactions (Cambridge, England : 2003)","2014","43","28","10700","10704","10.1039/c4dt01085j","","","0.71073","MoKα","","0.0155","0.0154","","","0.0402","0.0402","","","","","","1.067","","","","has coordinates,has disorder","180018","2020-10-21","18:00:00",""
"7037915","15.4024","0.0007","5.8321","0.0003","15.4255","0.0007","90","","118.75","0.004","90","","1214.83","0.11","100","","100","","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C24 H20 Cu I2 N2 O5 -","- C24 H20 Cu I2 N2 O5 -","- C48 H40 Cu2 I4 N4 O10 -","2","0.5","","Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Satomi, Koichiro; Suzuki, Yasutaka; Noro, Shin-Ichiro; Nakamura, Takayoshi; Kawamata, Jun; Akutagawa, Tomoyuki","The crystal design of polar one-dimensional hydrogen-bonded copper coordination complexes.","Dalton transactions (Cambridge, England : 2003)","2016","45","8","3398","3406","10.1039/c5dt04865f","","","1.54187","CuKα","","0.1096","0.0945","","","0.2231","0.2522","","","","","","1.081","","","","has coordinates","177831","2020-10-21","18:00:00",""
"7037917","14.9535","0.0003","6.02142","0.00011","15.2932","0.0003","90","","116.885","0.001","90","","1228.19","0.04","223","","223","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C26 H26 Cu N2 O7 -","- C26 H26 Cu N2 O7 -","- C52 H52 Cu2 N4 O14 -","2","0.5","","Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Satomi, Koichiro; Suzuki, Yasutaka; Noro, Shin-Ichiro; Nakamura, Takayoshi; Kawamata, Jun; Akutagawa, Tomoyuki","The crystal design of polar one-dimensional hydrogen-bonded copper coordination complexes.","Dalton transactions (Cambridge, England : 2003)","2016","45","8","3398","3406","10.1039/c5dt04865f","","","1.54187","CuKα","","","0.0256","","","","0.0676","","","","","","1.075","","","","has coordinates","177831","2020-10-21","18:00:00",""
"7040054","14.5861","0.0003","13.0946","0.0003","17.1156","0.0003","90","","99.518","0.002","90","","3224.06","0.12","110","","110","","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C132 H126 Cl8 Fe2 N26 O32 Zn2 -","- C132 H126 Cl8 Fe2 N26 O32 Zn2 -","- C132 H126 Cl8 Fe2 N26 O32 Zn2 -","1","0.25","","Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Speck, J Matthäus; Rüffer, Tobias; Schaarschmidt, Dieter","(1)H NMR spectroscopic elucidation in solution of the kinetics and thermodynamics of spin crossover for an exceptionally robust Fe(2+) complex.","Dalton transactions (Cambridge, England : 2003)","2016","45","35","13798","13809","10.1039/c6dt01895e","","","0.71073","MoKα","","0.0361","0.0317","","","0.0809","0.084","","","","","","1.019","","","","has coordinates,has disorder","186374","2020-10-21","18:00:00",""
"7045500","9.2283","0.0009","15.0673","0.001","25.829","0.002","90","","98.81","0.008","90","","3549","0.5","287.4","0.4","287.4","0.4","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C29 H24.5 N7 Ni O6 -","- C29 H27 N7 Ni O6 -","- C116 H108 N28 Ni4 O24 -","4","1","","Fu, Hong-Ru; Zhao, Ying; zhou, zhan; Yang, Xiao-Gang; ma, lufang","Neutral ligand TIPA-based two 2D metal-organic frameworks: ultrahigh selectivity of C2H2/CH4 and efficient sensing and sorption of Cr(VI)","Dalton Transactions","2018","","","","","10.1039/C8DT00206A","","x-ray","0.71073","MoKα","","0.1022","0.0826","","","0.227","0.2468","","","","","","1.076","","","","has coordinates,has disorder","206005","2020-10-21","18:00:00",""
"7046340","7.4908","0.0002","5.4877","0.0002","26.5634","0.001","90","","97.74","0.003","90","","1082","0.06","298","1","298","1","","","0","0.001","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","1.54184","CuKα","","0.0252","0.0247","","","0.0649","0.0652","","","","","","1.048","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046341","7.2705","0.0005","5.2464","0.0004","26.144","0.018","90","","99","0.02","90","","985","0.7","298","1","298","1","","","2480000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.0667","0.0598","","","0.1508","0.1597","","","","","","1.111","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046342","7.0813","0.0019","5.2012","0.0011","25.88","0.1","90","","99.31","0.1","90","","941","4","298","1","298","1","","","3950000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.1273","0.0844","","","0.2042","0.242","","","","","","1.084","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046343","7.3494","0.0005","5.3119","0.0004","26.31","0.016","90","","98.483","0.017","90","","1015.9","0.6","298","1","298","1","","","1520000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.0669","0.063","","","0.1612","0.1697","","","","","","1.092","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046344","7.4106","0.0006","5.3751","0.0004","26.411","0.017","90","","98.306","0.018","90","","1041","0.7","298","1","298","1","","","900000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.0708","0.0626","","","0.1547","0.1618","","","","","","1.068","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046345","7.1762","0.0014","5.2148","0.0008","26.07","0.05","90","","99.05","0.06","90","","963.5","1.9","298","1","298","1","","","3210000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.0857","0.0671","","","0.1622","0.177","","","","","","1.068","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046346","7.4416","0.0006","5.4166","0.0004","26.503","0.017","90","","98.046","0.018","90","","1057.8","0.7","298","1","298","1","","","510000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.087","0.0794","","","0.2037","0.2144","","","","","","1.053","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7048079","21.3014","0.0002","8.0066","0.0001","23.77","0.0003","90","","99.984","0.001","90","","3992.62","0.08","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C92 H108 Cs Eu O8 -","- C92 H108 Cs Eu O8 -","- C184 H216 Cs2 Eu2 O16 -","2","0.5","","Abad Galán, Laura; Sobolev, Alexandre N.; Zysman-Colman, Eli; Ogden, Mark I.; Massi, Massimiliano","Lanthanoid complexes supported by retro-Claisen condensation products of β-triketonates.","Dalton transactions (Cambridge, England : 2003)","2018","47","48","17469","17478","10.1039/c8dt03585g","","","0.71073","MoKα","","0.0297","0.0277","","","0.0688","0.0709","","","","","","1.004","","","","has coordinates","229716","2020-10-21","18:00:00",""
"7061374","16.8439","0.0012","8.1225","0.0006","29.795","0.002","90","","97.644","0.007","90","","4040.2","0.5","130","2","130","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C16 H19 N3 O2 -","- C16 H19 N3 O2 -","- C128 H152 N24 O16 -","8","2","","Ramírez-Rave, Sandra; Flores-Alamo, Marcos; Yatsimirsky, Anatoly K.","Structures, solvatochromism, protonation and photoswitching of tetra-(ortho)substituted azobenzenes bearing 3,5-dimethoxy groups","New Journal of Chemistry","2022","46","13","5996","6008","10.1039/D1NJ05699A","","","0.71073","MoKα","","0.0677","0.0501","","","0.1219","0.1344","","","","","","1.026","","","","has coordinates","275024","2022-05-05","20:45:44",""
"7061531","15.9066","0.0013","13.5695","0.0011","15.9528","0.0015","90","","90.606","0.007","90","","3443.1","0.5","296","2","296.15","","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl2 N4 O6 Zn2 -","- C30 H24 Cl2 N4 O6 Zn2 -","- C120 H96 Cl8 N16 O24 Zn8 -","4","1","","Yan, Li; Li, Zhongkui; Xiong, Yan; Zhong, Xue; Peng, Shaochun; Li, Hui","Zinc(ii) Schiff base complexes as dual probes for the detection of NH4+ and HPO42− ions","New Journal of Chemistry","2022","46","27","12910","12917","10.1039/D2NJ01686A","","","0.71073","MoKα","","0.0578","0.047","","","0.116","0.1195","","","","","","0.999","","","","has coordinates","277128","2022-08-06","11:57:00",""
"7062946","10.5408","0.0007","8.9758","0.0005","16.0958","0.0007","90","","98.351","0.005","90","","1506.71","0.15","150","0.1","150","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C29 H41 N5 O12 -","- C29 H41 N5 O12 -","- C58 H82 N10 O24 -","2","0.5","","Chen, Zi-Yue; Wang, Xi-Rui; Xu, Ke-Lan; Hu, Pan; Tian, You-Ping; Wang, Hui-Juan; Zhou, Ying; Liu, Xiong-Li","Py-2NO ligand enabled Ni(ii)-catalyzed asymmetric Michael addition reaction of indoles with β,γ-unsaturated α-keto esters","New Journal of Chemistry","2024","48","4","1688","1695","10.1039/D3NJ05076A","","x-ray","1.54184","CuKα","","0.071","0.0647","","","0.1763","0.183","","","","","","1.05","","","","has coordinates","289592","2024-02-04","12:22:42",""
"7063570","8.0496","0.0004","9.9774","0.0005","21.0802","0.0013","90","","94.908","0.005","90","","1686.83","0.16","301.18","0.1","301.18","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C8 H15 I4 N O Pb -","- C8 H15 I4 N O Pb -","- C32 H60 I16 N4 O4 Pb4 -","4","1","","Hu, Hui-Yi; Xu, Ya-Xin; Yuan, Shu-Ting; Ma, Jing-Yang; Xia, Guang; Shi, Shu-Ting; Zhou, Zi-Xiong; Yuan, Jin bin; Yu, Li-De","Halogen engineering tuned band gap and structural phase transition in lead iodide hybrid perovskite semiconductor","New Journal of Chemistry","2024","","","","","10.1039/D4NJ04595E","","x-ray","0.71073","MoKα","","0.0476","0.0375","","","0.0927","0.0966","","","","","","1.01","","","","has coordinates","296248","2024-12-06","01:17:32",""
"7109063","30.0639","0.0018","6.1724","0.0003","21.5055","0.0016","90","","104.784","0.006","90","","3858.6","0.4","290.3","0.2","290.3","0.2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C24 H22 Cl N -","- C24 H22 Cl N -","- C192 H176 Cl8 N8 -","8","2","","Ping-Xin Zhou; Jian-Yi Luo; Lian-Biao Zhao; Yu-Ying Ye; Yong-Min Liang","Palladium-catalyzed insertion of N-tosylhydrazones for the synthesis of isoindolines","Chem.Commun.","2013","49","","3254","","10.1039/c3cc40577j","","","0.7107","MoKα","","0.0971","0.0587","","","0.1062","0.1294","","","","","","1.07","","","","has coordinates","194155","2020-10-21","18:00:00",""
"7109588","13.042","0.004","7.3431","0.0013","13.093","0.002","90","","91.215","0.002","90","","1253.6","0.5","100","2","100","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C29 H20 Co N2 O3 P -","- C29 H20 Co N2 O3 P -","- C58 H40 Co2 N4 O6 P2 -","2","0.5","","Wenfeng Lo; Chunhua Hu; Marck Lumeij; Richard Dronskowski; Michael Lovihayeem; Oren Ishal; Jianfeng Jiang","[CoI(CN)2(CO)3]^-^, a new discovery from an 80-year-old reactio","Chem.Commun.","2013","49","","7382","","10.1039/c3cc43269f","","","0.71073","MoKα","","0.0465","0.0359","","","0.0527","0.0556","","","","","","0.993","","","","has coordinates","180199","2020-10-21","18:00:00",""
"7112698","15.2016","0.0008","12.4057","0.0006","20.766","0.001","90","","94.668","0.001","90","","3903.2","0.3","90","2","90","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C69 H114 Li2 Mn O2 Si8 -","- C69 H114 Li2 Mn O2 Si8 -","- C138 H228 Li4 Mn2 O4 Si16 -","2","0.5","","Yee, Gereon M.; Kowolik, Kristin; Manabe, Shuhei; Fettinger, James C.; Berben, Louise A.","Simple routes to bulky silyl-substituted acetylide ligands and examples of V(III), Fe(II), and Mn(II) complexes.","Chemical communications (Cambridge, England)","2011","47","42","11680","11682","10.1039/c1cc14758g","","","0.71073","MoKα","","0.0323","0.031","","","0.0867","0.0883","","","","","","1.044","","","","has coordinates,has disorder","180240","2020-10-21","18:00:00",""
"7114202","32.176","0.008","12.754","0.003","33.047","0.008","90","","93.46","0.01","90","","13537","6","120","2","120","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C53 H75 Ce F9 N8 O16.5 S3 -","- C53.375 H72.875 Ce F9 N8 O16 S3 -","- C427 H583 Ce8 F72 N64 O128 S24 -","8","2","","Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst","Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/","Chemical Communications","2002","","10","1120","","10.1039/b202862j","","","0.71073","MoKα","","0.0944","0.0796","","","0.1889","0.1976","","","","","","1.469","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7114203","32.148","0.009","12.713","0.004","32.952","0.01","90","","93.7","0.01","90","","13439","7","120","2","120","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C53 H74 F9 N8 O16 Pr S3 -","- C53 H66 F9 N8 O16 Pr S3 -","- C424 H528 F72 N64 O128 Pr8 S24 -","8","2","","Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst","Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/","Chemical Communications","2002","","10","1120","","10.1039/b202862j","","","0.71073","MoKα","","0.0896","0.0573","","","0.1339","0.1465","","","","","","0.928","","","","has coordinates","180256","2020-10-21","18:00:00",""
"7114204","32.018","0.011","12.654","0.005","32.715","0.012","90","","93.63","0.02","90","","13228","8","120","2","120","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C53 H74 F9 Gd N8 O16 S3 -","- C52.25 H66 F8.425 Gd N8 O15.625 S2.925 -","- C418 H528 F67.4 Gd8 N64 O125 S23.4 -","8","2","","Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst","Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/","Chemical Communications","2002","","10","1120","","10.1039/b202862j","","","0.71073","MoKα","","0.1157","0.0767","","","0.1908","0.2105","","","","","","1.098","","","","has coordinates","180256","2020-10-21","18:00:00",""
"7114205","32.134","0.008","12.697","0.004","32.738","0.009","90","","93.54","0.01","90","","13332","6","120","2","120","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C53 H76 Er F9 N8 O17 S3 -","- C52.71 H69.25 Er F9 N8 O16.7 S3 -","- C421.68 H554 Er8 F72 N64 O133.6 S24 -","8","2","","Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst","Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/","Chemical Communications","2002","","10","1120","","10.1039/b202862j","","","0.71073","MoKα","","0.0524","0.0423","","","0.0989","0.1041","","","","","","1.239","","","","has coordinates,has disorder","180256","2020-10-21","18:00:00",""
"7114919","20.767","0.005","13.96","0.003","28.085","0.007","90","","107.479","0.003","90","","7766","3","160","2","160","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C66 H80 O38 -","- C66 O38 -","- C264 O152 -","4","1","","Stanier, Carol A.; O’Connell, Michael J.; Anderson, Harry L.; Clegg, William","Synthesis of fluorescent stilbene and tolan rotaxanes by Suzuki coupling","Chemical Communications","2001","","5","493","","10.1039/b010015n","","","0.6942","synchrotron","","0.168","0.1638","","","0.3911","0.3941","","","","","","1.06","","","","has coordinates","180263","2020-10-21","18:00:00",""
"7115948","9.988","0.002","17.698","0.004","12.489","0.003","90","","95.59","0.03","90","","2197.2","0.9","149.9","0.2","149.9","0.2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C44 H30 O19 Pb4 -","- C44 H30 O19 Pb4 -","- C88 H60 O38 Pb8 -","2","0.5","","Jane V. Knichal; William J. Gee; Andrew D. Burrows; Paul R. Raithby; Simon J. Teat; Chick C. Wilson","A facile single crystal to single crystal transition with significant structural contraction on desolvation","Chem.Commun.","2014","50","","14436","","10.1039/C4cc06587E","","","0.71073","MoKα","","0.0594","0.0479","","","0.0846","0.0908","","","","","","1.031","","","","has coordinates","180273","2020-10-21","18:00:00",""
"7117140","16.452","0.0005","8.8684","0.0003","22.2394","0.0006","90","","110.682","0.003","90","","3035.68","0.17","112","3","112","3","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C55 H92 B2 F8 N4 Ni O8 -","- C55 H92 B2 F8 N4 Ni O8 -","- C110 H184 B4 F16 N8 Ni2 O16 -","2","0.5","","Yulong Zhang; Na Yang; Xiaohua Liu; Jing Guo; Xiying Zhang; Lili Lin; Changwei Hu; Xiaoming Feng","Reversal of enantioselective Friedel-Crafts C3-alkylation of pyrrole by slightly tuning the amide units of N,N'-dioxide ligands","Chem.Commun.","2015","51","","8432","","10.1039/C4cc10055G","","x-ray","1.54184","CuKα","","0.048","0.047","","","0.1227","0.1244","","","","","","1.046","","","","has coordinates","180285","2020-10-21","18:00:00",""
"7117459","31.419","0.006","30.116","0.006","45.32","0.009","90","","90.412","0.002","90","","42881","15","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","1,3,5-tris(4-carboxyphenyl)benzene","","- C27 H18 O6 -","- C27 H18 O6 -","- C1512 H1008 O336 -","56","14","","Zentner, Cassandra A.; Lai, Holden W. H.; Greenfield, Joshua T.; Wiscons, Ren A.; Zeller, Matthias; Campana, Charles F.; Talu, Orhan; FitzGerald, Stephen A.; Rowsell, Jesse L. C.","High surface area and Z' in a thermally stable 8-fold polycatenated hydrogen-bonded framework.","Chemical communications (Cambridge, England)","2015","51","58","11642","11645","10.1039/c5cc04219d","","","0.71073","MoKα","","0.1331","0.0533","","","0.1112","0.1381","","","","","","0.901","","","","has coordinates","141484","2020-10-21","18:00:00",""
"7118125","21.656","0.002","19.8282","0.0019","22.267","0.003","90","","106.048","0.0019","90","","9188.8","1.7","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","","11.35","","- C72.5 H101.76 N12 O7.38 -","- C72.5 H96 N12 O7.375 -","- C290 H384 N48 O29.5 -","4","1","","Briggs, Michael E.; Slater, Anna G.; Lunt, Neil; Jiang, Shan; Little, Marc A.; Greenaway, Rebecca L.; Hasell, Tom; Battilocchio, Claudio; Ley, Steven V.; Cooper, Andrew I.","Dynamic flow synthesis of porous organic cages.","Chemical communications (Cambridge, England)","2015","51","98","17390","17393","10.1039/c5cc07447a","","x-ray","0.71073","MoKα","","0.1878","0.131","","","0.2925","0.3209","","","","","","1.683","","","","has coordinates,has disorder","170850","2020-10-21","18:00:00",""
"7118232","14.6406","0.0002","9.57209","0.00015","19.5953","0.0003","90","","97.003","0.0014","90","","2725.62","0.07","123.01","0.1","123.01","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C31 H30 Br N3 O5 -","- C31 H30 Br N3 O5 -","- C124 H120 Br4 N12 O20 -","4","1","","Zhao, Kun; Zhi, Ying; Li, Xinyi; Puttreddy, Rakesh; Rissanen, Kari; Enders, Dieter","Asymmetric synthesis of 3,3'-pyrrolidinyl-dispirooxindoles via a one-pot organocatalytic Mannich/deprotection/aza-Michael sequence.","Chemical communications (Cambridge, England)","2016","52","11","2249","2252","10.1039/c5cc10057g","","x-ray","1.54184","CuKα","","0.0295","0.0279","","","0.0724","0.0738","","","","","","1.046","","","","has coordinates,has disorder","175893","2020-10-21","18:00:00",""
"7119512","12.181","0.003","4.9624","0.0011","48.446","0.013","90","","91.245","0.009","90","","2927.7","1.2","173","","173","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C18 H13 Cl O3 -","- C18 H13 Cl O3 -","- C144 H104 Cl8 O24 -","8","2","","Neyyappadath, Rifahath M.; Cordes, David B.; Slawin, Alexandra M. Z.; Smith, Andrew D.","6-exo-trig Michael addition-lactonizations for catalytic enantioselective chromenone synthesis.","Chemical communications (Cambridge, England)","2017","53","17","2555","2558","10.1039/c6cc10178j","","","1.54187","CuKα","","0.0769","0.0505","","","0.1142","0.1262","","","","","","0.955","","","","has coordinates","193670","2020-10-21","18:00:00",""
"7119571","14.196","0.0004","10.2666","0.0004","22.5256","0.0006","90","","104.088","0.003","90","","3184.24","0.18","293","1","293","1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C32 H35 Cl N2 O7 -","- C32 H35 Cl N2 O7 -","- C128 H140 Cl4 N8 O28 -","4","1","","Zhou, Yuhang; Lu, Yan; Hu, Xinyue; Mei, Hongjiang; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming","Highly diastereo- and enantioselective synthesis of spirooxindole-cyclohexaneamides through N,N'-dioxide/Ni(ii)-catalyzed Diels-Alder reactions.","Chemical communications (Cambridge, England)","2017","53","12","2060","2063","10.1039/c6cc10125a","","x-ray","1.54184","CuKα","","0.0635","0.0614","","","0.1688","0.1738","","","","","","1.055","","","","has coordinates","193718","2020-10-21","18:00:00",""
"7122115","16.0483","0.0001","41.2069","0.0004","22.6837","0.0002","90","","101.452","0.001","90","","14702.1","0.2","293","","293","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C74 H76 O8 P4 Pd2 -","- C74 H76 O8 P4 Pd2 -","- C592 H608 O64 P32 Pd16 -","8","2","","Vasseur, Alexandre; Membrat, Romain; Palpacelli, Davide; Giorgi, Michel; Nuel, Didier; Giordano, Laurent; Martinez, Alexandre","Synthesis of chiral supramolecular bisphosphinite palladacycles through hydrogen transfer-promoted self-assembly process.","Chemical communications (Cambridge, England)","2018","54","72","10132","10135","10.1039/c8cc06283h","","x-ray","1.54184","CuKα","","0.1003","0.0902","","","0.2205","0.2362","","","","","","1.105","","","","has coordinates","228414","2020-10-21","18:00:00",""
"7122315","10.7133","0.0009","12.3487","0.0008","15.4466","0.0015","90","","98.908","0.009","90","","2018.9","0.3","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C23 H25 N O5 -","- C23 H25 N O5 -","- C92 H100 N4 O20 -","4","1","","Bedekar, Ashutosh; Khanvilkar, Aditya N.","Optically pure 2-(quinolin-8-yloxy)cyclohexan-1-ol as a practical agent for molecular recognition by NMR and fluorescence spectroscopy","Chemical Communications","2018","","","","","10.1039/C8CC06245E","","x-ray","0.71073","MoKα","","0.095","0.0569","","","0.1225","0.1495","","","","","","1.016","","","","has coordinates","210544","2020-10-21","18:00:00",""
"7123046","20.842","0.004","17.342","0.004","25.184","0.005","90","","96.43","0.02","90","","9045","3","100","2","100","2","","","","","","","","9","I 1 2 1","I 2y","5","","","","- C70 H90 Au4 Cu2 N8 O25 P4 Pd2 S4 -","- C70 H80 Au4 Cu2 N8 O25 P4 Pd2 S4 -","- C280 H320 Au16 Cu8 N32 O100 P16 Pd8 S16 -","4","1","","Ohwaki, Hayato; Yoshinari, Nobuto; Konno, Takumi","Crystal-to-crystal interconversion of open and closed dicopper(II) paddle-wheels in a heterotrimetallic coordination polymer","Chemical Communications","2019","","","","","10.1039/C9CC00152B","","","0.63","synchrotron","","0.1409","0.0625","","","0.1347","0.1536","","","","","","0.871","","","","has coordinates","213836","2020-10-21","18:00:00",""
"7123085","17.305","0.0004","7.58059","0.00015","19.3663","0.0004","90","","109.178","0.003","90","","2399.52","0.1","291.53","0.15","291.53","0.15","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C29 H28 O6 -","- C29 H28 O6 -","- C116 H112 O24 -","4","1","","Liu, Lin; Lei, Lin-Sheng; Zhan, Zong-Song; Liu, Si-Zhan; Wang, Yu-Xiao; Tu, Yong Qiang; Zhang, Fu-Min; Zhang, Xiao-Ming; Ma, Ai-Jun; Wang, Shao-Hua","A Catalytic Asymmetric One-Pot [3+2] Cyclization/Semipinacol Rearrangement Sequence: An Efficient Construction of MultiSubstituted 3H-Spiro[benzofuran-2,1'-cyclopentane] Skeleton","Chemical Communications","2019","","","","","10.1039/C9CC00811J","","","1.54184","CuKα","","0.0377","0.0369","","","0.1004","0.1014","","","","","","1.11","","","","has coordinates","213990","2020-10-21","18:00:00",""
"7124348","11.5414","0.0002","7.3357","0.0001","19.5853","0.0003","90","","100.033","0.002","90","","1632.82","0.04","100","0.1","100","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C15 H18 Cl N5 O3 -","- C15 H18 Cl N5 O3 -","- C60 H72 Cl4 N20 O12 -","4","1","","Huang, Ke-Xin; Xie, Ming-Sheng; Wang, Dong-Chao; Sang, Ji-Wei; Qu, Gui-Rong; Guo, Hai-Ming","Palladium-Catalyzed Asymmetric Formal [3+2] Cycloaddition of α-N-Heterocyclic Acrylates with Vinyl Epoxides for Construction of Isonucleoside Analogs","Chemical Communications","2019","","","","","10.1039/C9CC07571B","","x-ray","1.54184","CuKα","","0.0264","0.0263","","","0.0696","0.0696","","","","","","1.045","","","","has coordinates","219430","2020-10-21","18:00:00",""
"7124645","16.8244","0.0006","6.0896","0.0002","41.9414","0.0016","90","","101.245","0.004","90","","4214.6","0.3","293.66","0.1","293.66","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C21 H27 N3 O4 -","- C21 H27 N3 O4 -","- C168 H216 N24 O32 -","8","2","","Li, Dan; Wang, Yijie; Wang, Linqing; Wang, Jie; Wang, Pengxin; Wang, Kezhou; Lin, Li; Liu, Dongsheng; Jiang, Xianxing; Yang, Dongxu","Simple magnesium catalyst mediated γ-butyrolactams in desymmetrization of meso-aziridines.","Chemical communications (Cambridge, England)","2016","52","62","9640","9643","10.1039/c6cc02877b","","x-ray","1.54184","CuKα","","0.074","0.0496","","","0.1075","0.1189","","","","","","1.042","","","","has coordinates,has disorder","234057","2020-10-21","18:00:00",""
"7126357","7.8212","0.0006","5.9264","0.0004","16.1736","0.0011","90","","91.155","0.007","90","","749.52","0.09","100","0.1","100","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C18 H12 N2 S2 -","- C18 H12 N2 S2 -","- C36 H24 N4 S4 -","2","0.5","","Huang, Guoling; Li, Jian; Ji, Xiaoliang; Chen, Lu; Liu, Qiang; Chen, Xiuwen; Huang, Yubing; Li, Yibiao","Access to 4-substituted isothiazoles through three-component cascade annulation and their application in C-H activation.","Chemical communications (Cambridge, England)","2020","56","43","5763","5766","10.1039/d0cc01100b","","x-ray","0.71073","MoKα","","0.0374","0.0352","","","0.0798","0.0822","","","","","","1.047","","","","has coordinates","252694","2020-10-21","18:00:00",""
"7126733","34.592","0.007","6.257","0.0013","35.505","0.018","90","","107.21","0.03","90","","7341","4","296","2","296","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C252.21 H144.14 Ag24 N6.04 O48 -","- C252.209 H144.139 Ag24 N6.0348 O48 -","- C252.209 H144.139 Ag24 N6.0348 O48 -","1","0.25","","Kim, Dongwook; Seong, Junmo; Han, Seungwan; Baek, Seung Bin; Lah, Myoung Soo","Pore space partition of a fragile Ag(i)-carboxylate framework via post-synthetic linker insertion.","Chemical communications (Cambridge, England)","2020","56","61","8615","8618","10.1039/d0cc03472j","","","0.7","synchrotron","","0.0739","0.0519","","","0.142","0.1557","","","","","","0.982","","","","has coordinates","254924","2020-10-21","18:00:00",""
"7127704","22.1368","0.001","7.4077","0.0003","21.7648","0.0008","90","","90.278","0.004","90","","3569","0.3","93.15","","93.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C81 H78 As4 Cl2 O8 -","- C81 H78 As4 Cl2 O8 -","- C162 H156 As8 Cl4 O16 -","2","0.5","","Sumida, Akifumi; Kobayashi, Ryosuke; Yumura, Takashi; Imoto, Hiroaki; Naka, Kensuke","Dibenzoarsacrowns: an experimental and computational study on the coordination behaviors.","Chemical communications (Cambridge, England)","2021","57","16","2013","2016","10.1039/d0cc07191a","","","0.71073","MoKα","","0.0587","0.0571","","","0.1667","0.1679","","","","","","1.135","","","","has coordinates","262479","2021-03-05","01:18:07",""
"7128314","19.7052","0.0003","7.9644","0.0001","22.605","0.0003","90","","100.994","0.001","90","","3482.52","0.08","85","2","85","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C38 H34 Cl2 Fe N2 O P2 -","- C38 H34 Cl2 Fe N2 O P2 -","- C152 H136 Cl8 Fe4 N8 O4 P8 -","4","1","","Taher, Deeb; Wilson, Jessica R.; Ritch, Grayson; Zeller, Matthias; Szymczak, Nathaniel K.","Late-stage ligand functionalization <i>via</i> the Staudinger reaction using phosphine-appended 2,2'-bipyridine.","Chemical communications (Cambridge, England)","2021","57","46","5718","5721","10.1039/d1cc01407b","","","1.54178","CuKα","","0.0307","0.0302","","","0.0807","0.0814","","","","","","1.032","","","","has coordinates","267020","2021-07-05","16:17:15",""
"7128410","21.9574","0.001","5.9872","0.0003","14.5153","0.0008","90","","92.023","0.005","90","","1907.04","0.17","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C21 H21 N O5 -","- C21 H21 N O5 -","- C84 H84 N4 O20 -","4","1","","Zhang, Min; He, Xue-Wen; Xiong, Ya; Zuo, Xiong; Zhou, Wei; Liu, Xiong-Li","Asymmetric construction of six vicinal stereogenic centers on hexahydroxanthones <i>via</i> organocatalytic one-pot reactions.","Chemical communications (Cambridge, England)","2021","57","55","6764","6767","10.1039/d1cc02570h","","x-ray","1.54184","CuKα","","0.0713","0.0636","","","0.1766","0.1874","","","","","","1.083","","","","has coordinates","268513","2021-09-06","09:03:51",""
"7131475","15.4356","0.0003","7.9667","0.0002","36.8918","0.0009","90","","101.429","0.002","90","","4446.66","0.18","120.01","0.1","120.01","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C22 H24 I N3 O5 -","- C22 H24 I N3 O5 -","- C176 H192 I8 N24 O40 -","8","2","","Mattila, Milla; Rissanen, Kari; Ward, Jas S.","Chiral carbonyl hypoiodites.","Chemical communications (Cambridge, England)","2023","59","31","4648","4651","10.1039/d3cc00259d","","x-ray","1.54184","CuKα","","0.0768","0.0714","","","0.1884","0.1958","","","","","","1.052","","","","has coordinates","283094","2023-05-05","00:26:25",""
"7132997","51.7627","0.0006","21.7575","0.0002","57.0058","0.0007","90","","90.443","0.001","90","","64199.5","1.2","100.15","","100.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C132 H130 N6 O13 S3 -","- C131.994 H129.994 N6 O13 S3 -","- C2111.9 H2079.9 N96 O208 S48 -","16","4","","Shields, C. E.; Fellowes, T.; Slater, A. G.; Cooper, A. I.; Andrews, K. G.; Szczypiński, F T","Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation.","Chemical communications (Cambridge, England)","2024","60","47","6023","6026","10.1039/d4cc01407c","","","0.6889","synchrotron","","0.097","0.0661","","","0.1894","0.2115","","","","","","0.947","","","","has coordinates,has disorder","292813","2024-07-05","13:30:22",""
"7133036","20.0209","0.0002","6.9482","0.0001","29.3036","0.0002","90","","107.026","0.001","90","","3897.74","0.08","100.02","0.1","100.02","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C21 H34 O4 -","- C21 H34 O4 -","- C168 H272 O32 -","8","2","","Rivera, Mario E.; Li, Lei; Kolisetti, Aditya; Chi, Nina; Dai, Mingji","9-Step synthesis of (-)-larikaempferic acid methyl ester enabled by skeletal rearrangement.","Chemical communications (Cambridge, England)","2024","60","56","7164","7167","10.1039/d4cc01462f","","x-ray","1.54184","CuKα","","0.0257","0.025","","","0.0589","0.0593","","","","","","1.0913","","","","has coordinates","293679","2024-08-05","17:20:41",""
"7133874","16.6067","0.0007","5.4254","0.0003","20.6546","0.001","90","","93.326","0.004","90","","1857.8","0.16","170","2","170.15","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C46 H32 N4 -","- C46 H32 N4 -","- C92 H64 N8 -","2","0.5","","Meng, Li; Li, Zhong-Qiu; Shao, Jiang-Yang; Chen, Zili; Zhong, Yu-Wu","An organic polarized photonic heterostructure based on tetra(4-pyridylphenyl)ethylene.","Chemical communications (Cambridge, England)","2024","60","90","13199","13202","10.1039/d4cc04345f","","","1.54184","CuKα","","0.0991","0.074","","","0.2158","0.2447","","","","","","1.067","","","","has coordinates","296299","2024-12-06","15:21:48",""
"7153236","26.5105","0.0024","8.1629","0.0004","27.3038","0.0015","90","","90.2","0.002","90","","5908.6","0.7","100","2","100","2","","","","","","","synthesis as described","5","I 1 2 1","I 2y","5","","","","- C31 H32 N4 O5 S2 -","- C31 H32 N4 O5 S2 -","- C248 H256 N32 O40 S16 -","8","2","","López, Miguel Vázquez; Bermejo, Manuel R.; Vázquez, M Eugenio; Taglietti, Angelo; Zaragoza, Guillermo; Pedrido, Rosa; Martínez-Calvo, Miguel","Sulfonamide-imines as selective fluorescent chemosensors for the fluoride anion.","Organic & biomolecular chemistry","2010","8","2","357","362","10.1039/b916040j","","x-ray","0.7107","MoKα","","0.0905","0.0561","","","0.1045","0.1147","","","","","","1.004","","","","has coordinates","180318","2020-10-21","18:00:00",""
"7153600","16.9067","0.001","7.6918","0.0004","13.0515","0.0013","90","","101.576","0.007","90","","1662.7","0.2","293","2","293","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C18 H24 O4 -","- C19 H24 O4 -","- C76 H96 O16 -","4","1","","Zhang, Hongrui; Li, Haifeng; Xue, Jijun; Chen, Rui; Li, Ying; Tang, Yu; Li, Chunxin","New facile enantio- and diastereo-selective syntheses of (-)-triptonide and (-)-triptolide.","Organic & biomolecular chemistry","2014","12","5","732","736","10.1039/c3ob42183j","","","0.7107","MoKα","","0.0613","0.0492","","","0.1121","0.1211","","","","","","1.127","","","","has coordinates","180322","2020-10-21","18:00:00",""
"7156206","24.5384","0.0013","8.9796","0.0005","40.3241","0.0019","90","","105.026","0.005","90","","8581.4","0.8","100","2","100","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C69 H113 N17 O18 -","- C69 H113 N17 O18 -","- C276 H452 N68 O72 -","4","1","","Ben Haj Salah, Khoubaib; Das, Sanjit; Ruiz, Nicolas; Andreu, Vanessa; Martinez, Jean; Wenger, Emmanuel; Amblard, Muriel; Didierjean, Claude; Legrand, Baptiste; Inguimbert, Nicolas","How are 1,2,3-triazoles accommodated in helical secondary structures?","Organic & biomolecular chemistry","2018","16","19","3576","3583","10.1039/c8ob00686e","","","1.54184","CuKα","","0.0937","0.0629","","","0.146","0.1651","","","","","","1.031","","","","has coordinates","230725","2020-10-21","18:00:00",""
"7156498","20.6903","0.0003","5.75339","0.00009","23.2601","0.0003","90","","110.085","0.002","90","","2600.48","0.07","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","Boc-(S)-(αMe)Aze-(S)-Ala-(S)-(αMe)Aze-(S)-Ala-OMe","","- C22 H36 N4 O7 -","- C22 H36 N4 O7 -","- C88 H144 N16 O28 -","4","1","","Drouillat, Bruno; Peggion, Cristina; Biondi, Barbara; Wright, Karen; Couty, François; Crisma, Marco; Formaggio, Fernando; Toniolo, Claudio","A novel peptide conformation: the γ-bend ribbon.","Organic & biomolecular chemistry","2018","16","42","7947","7958","10.1039/c8ob02279h","","","1.54178","CuKα","","0.0401","0.0387","","","0.1166","0.1187","","","","","","1.057","","","","has coordinates","288248","2023-12-12","12:55:28",""
"7156952","23.7456","0.0011","29.0274","0.0009","27.4514","0.0014","90","","101.549","0.004","90","","18538.4","1.4","119.97","0.11","119.97","0.11","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C122 H158 Cl6 N12 O24 -","- C122 H158 Cl6 N12 O24 -","- C488 H632 Cl24 N48 O96 -","4","1","","Kiesilä, Anniina; Beyeh, Ngong Kodiah; Moilanen, Jani O.; Puttreddy, Rakesh; Götz, Sven; Rissanen, Kari; Barran, Perdita; Lützen, Arne; Kalenius, Elina","Thermodynamically driven self-assembly of pyridinearene to hexameric capsules.","Organic & biomolecular chemistry","2019","17","29","6980","6984","10.1039/c9ob01383k","","x-ray","1.54178","CuKα","","0.2432","0.2056","","","0.4494","0.5139","","","","","","1.789","","","","has coordinates","225022","2020-10-21","18:00:00",""
"7157015","12.1351","0.0006","8.4982","0.0004","26.9828","0.0018","90","","95.024","0.004","90","","2772","0.3","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C31 H26 N2 O4 S -","- C31 H26 N2 O4 S -","- C124 H104 N8 O16 S4 -","4","1","","Hajra, Saumen; Bhosale, Suhas Shivajirao; Hazra, Atanu; Kanaujia, Nikhil","The one pot asymmetric synthesis of 3,3'-pyrrolidonyl spiroxindoles via a regio- and stereoselective domino reaction.","Organic & biomolecular chemistry","2019","17","35","8140","8148","10.1039/c9ob01570a","","","0.71073","MoKα","","0.0784","0.0528","","","0.1122","0.123","","","","","","0.944","","","","has coordinates","225271","2020-10-21","18:00:00",""
"7157335","17.4373","0.0011","5.6433","0.0003","16.0752","0.0009","90","","103.086","0.006","90","","1540.78","0.16","157","10","157","10","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C14 H15 F3 O4 S -","- C14 H15 F3 O4 S -","- C56 H60 F12 O16 S4 -","4","1","","Yang, Hongzhou; Wang, Qingqing; Luo, Yuan; Ye, Ling; Li, Xinying; Chen, Feng; Zhao, Zhigang; Li, Xuefeng","Enantioselective synthesis of trifluoromethyl substituted cyclohexanones via an organocatalytic cascade Michael/aldol reaction.","Organic & biomolecular chemistry","2020","18","8","1607","1611","10.1039/d0ob00004c","","x-ray","1.54184","CuKα","","0.0851","0.0831","","","0.222","0.2261","","","","","","1.052","","","","has coordinates","249025","2020-10-21","18:00:00",""
"7157372","10.939","0.007","5.285","0.003","35.06","0.03","90","","95.01","0.02","90","","2019","2","173","","173","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C20 H32 F6 -","- C20 H32 F6 -","- C80 H128 F24 -","4","1","","Al-Maharik, Nawaf; Cordes, David B.; Slawin, Alexandra M. Z.; Bühl, Michael; O'Hagan, David","Probing the helical integrity of multivicinal all-syn-fluoro alkanes.","Organic & biomolecular chemistry","2020","18","5","878","887","10.1039/c9ob02647a","","","1.54187","CuKα","","0.0875","0.0631","","","0.1541","0.1613","","","","","","0.894","","","","has coordinates","248785","2020-10-21","18:00:00",""
"7158108","7.179","0.002","15.131","0.006","26.209","0.011","90","","92.737","0.016","90","","2843.7","1.8","150","2","150.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C32 H26 Br N O4.5 -","- C32 H26 Br N O4.5 -","- C128 H104 Br4 N4 O18 -","4","1","","Tsou, Yun-Jie; Guan, Ren-You; Han, Jeng-Liang","Enantioselective organocatalytic vinylogous aldol-cyclization cascade reaction of 3-alkylidene oxindoles with <i>o</i>-quinones.","Organic & biomolecular chemistry","2021","19","26","5836","5843","10.1039/d1ob00888a","","","0.71075","MoKα","","0.1774","0.134","","","0.3476","0.3844","","","","","","1.399","","","","has coordinates,has disorder","268941","2021-09-06","12:29:56",""
"7158864","13.3918","0.0015","6.3858","0.0009","62.756","0.005","90","","94.619","0.009","90","","5349.3","1.1","190","2","190","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C29 H51.5 O1.75 -","- C29 H51.5 O1.75 -","- C232 H412 O14 -","8","2","","Churchman, Luke R.; Salisbury, Lauren J.; De Voss, James Joseph","Synthesis of Obtusifoliol and Analogues as CYP51 Substrates","Organic & Biomolecular Chemistry","2022","","","","","10.1039/D2OB01307J","","x-ray","1.54184","CuKα","","0.0832","0.0588","","","0.1298","0.1443","","","","","","1.039","","","","has coordinates","277701","2022-09-07","00:35:15",""
"7159418","19.2","0.002","5.3821","0.0005","32.153","0.004","90","","98.636","0.009","90","","3284.9","0.6","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","1-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)-β-D-erythro-pentofuranosyl]-(R)-5-benzyloxyazepan-2-one","","- C34 H34 N O7 -","- C34 H34 N O7 -","- C136 H136 N4 O28 -","4","1","","Kurup, Harikrishnan M.; Kvach, Maksim V.; Harjes, Stefan; Jameson, Geoffrey B.; Harjes, Elena; Filichev, Vyacheslav V.","Seven-membered ring nucleobases as inhibitors of human cytidine deaminase and APOBEC3A.","Organic & biomolecular chemistry","2023","21","24","5117","5128","10.1039/d3ob00392b","","","1.54187","CuKα","","0.1303","0.0693","","","0.1842","0.2434","","","","","","0.914","","","","has coordinates","284661","2023-06-29","13:36:57",""
"7200396","24.866","0.005","5.1362","0.0008","24.893","0.005","90","","111.12","0.02","90","","2965.7","1","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C24 H38 N4 O8 S2 -","- C24 H38 N4 O8 S2 -","- C96 H152 N16 O32 S8 -","4","1","","Guha, Samit; Drew, Michael G. B.; Banerjee, Arindam","Solvent-induced dynamic single-crystal-to-single-crystal transformation of a synthetic peptide-based cyclic compound","CrystEngComm","2009","11","5","756","","10.1039/b814454k","","","0.71073","MoKα","","0.1186","0.0701","","","0.1128","0.1187","","","","","","0.951","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7203250","16.2521","0.0007","16.252","","15.5357","0.0007","90","","90","","90","","4103.4","0.3","100","2","100","2","","","","","","","","6","I 1 2 1","I 2y","5","5,10,15,20-Tetrakis(5'-methyl-2'-thienyl)porphyrin bis(trifluoroacetate)","","","- C44 H32 F6 N4 O4 S4 -","- C44 H32 F6 N4 O4 S4 -","- C176 H128 F24 N16 O16 S16 -","4","1","","Brückner, Christian; Foss, Paul C. D.; Sullivan, James O.; Pelto, Ryan; Zeller, Matthias; Birge, Robert R.; Crundwell, Guy","Origin of the bathochromically shifted optical spectra of meso-tetrathien-2'- and 3'-ylporphyrins as compared to meso-tetraphenylporphyrin.","Physical chemistry chemical physics : PCCP","2006","8","20","2402","2412","10.1039/b600010j","","","0.71073","MoKα","","0.0777","0.0775","","","0.1824","0.1825","","","","","","1.162","","","","has coordinates,has disorder","180363","2020-10-21","18:00:00",""
"7204496","9.656","0.003","9.089","0.003","18.142","0.006","90","","91.24","0.02","90","","1591.8","0.9","160","2","160","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C42 H36 O5 -","- C42 H36 O5 -","- C84 H72 O10 -","2","0.5","","Carey, Kieran A.; Clegg, William; Elsegood, Mark R. J.; Golding, Bernard T.; Stuart Hill, M. N.; Maskill, Howard","Synthesis of highly hindered oxepins and an azepine from bis-trityl carbenium ions: structural characterisation by NMR and X-ray crystallography","Journal of the Chemical Society, Perkin Transactions 1","2002","","23","2673","","10.1039/b207108h","","","1.54184","CuKα","","0.0249","0.0245","","0.0646","0.0642","","","","1.027","1.027","1.027","","","","","has coordinates","180375","2020-10-21","18:00:00",""
"7204497","9.8515","0.0011","8.988","0.001","17.9926","0.0019","90","","91.406","0.004","90","","1592.7","0.3","160","2","160","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C42 H37 N O4 -","- C42 H37 N O4 -","- C84 H74 N2 O8 -","2","0.5","","Carey, Kieran A.; Clegg, William; Elsegood, Mark R. J.; Golding, Bernard T.; Stuart Hill, M. N.; Maskill, Howard","Synthesis of highly hindered oxepins and an azepine from bis-trityl carbenium ions: structural characterisation by NMR and X-ray crystallography","Journal of the Chemical Society, Perkin Transactions 1","2002","","23","2673","","10.1039/b207108h","","","1.54184","CuKα","","0.039","0.0388","","","0.105","0.1051","","","","","","1.067","","","","has coordinates","211332","2020-10-21","18:00:00",""
"7207831","7.313","0.0015","11.236","0.002","8.2171","0.0016","90","","97.26","0.03","90","","669.8","0.2","153","2","153","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- Mo3 Na2 O16 Te3 -","- Mo3 Na2 O16 Te3 -","- Mo6 Na4 O32 Te6 -","2","0.5","","Zhang, Wenlin; Sun, Jianfeng; Wang, Xiaoqing; Shen, Guangqiu; Shen, Dezhong","Crystal growth and optical properties of a noncentrosymmetric molybdenum tellurite, Na2Te3Mo3O16","CrystEngComm","2012","14","10","3490","","10.1039/c2ce06658k","","","0.71073","MoKα","","0.0307","0.0292","","","0.0641","0.0646","","","","","","1.073","","","","has coordinates","180409","2020-10-21","18:00:00",""
"7217672","20.3298","0.0003","9.17075","0.00012","24.619","0.0004","90","","112.723","0.0019","90","","4233.71","0.12","294.4","0.2","294.4","0.2","","","","","","","","3","I 1 2 1","I 2y","5","crotonlaevin G","","","- C22 H36 O5 -","- C22 H36 O5 -","- C176 H288 O40 -","8","2","","Huang, Hong-Li; Qi, Feng-Ming; Yuan, Ji-Cheng; Zhao, Cai-Gui; Yang, Jing-Wei; Fang, Fu-Hu; Wu, Quan-xiang; Gao, Kun; Yuan, Cheng-Shan","Labdane-Type Diterpenoids from Croton laevigatus","RSC Advances","2014","","","","","10.1039/C4RA04863F","","","1.54184","CuKα","","0.0422","0.0411","","","0.116","0.1181","","","","","","1.051","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"7219266","11.7307","0.0006","21.7103","0.0011","27.772","0.0013","90","","89.317","0.005","90","","7072.4","0.6","100","2","100","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C121 H168.5 Cl2 Co8 N2.5 O25.5 S8 -","- C116 H112.6 Cl2 Co8 N2 O22 S8 -","- C232 H225.2 Cl4 Co16 N4 O44 S16 -","2","0.5","","Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Pang, Jiandong; Hu, Falu; Bawaked, Salem M.; Mokhtar, Mohamed; Al-Thabaiti, Shaeel A.; Hong, Maochun","Bridging different Co4‒calix[4]arene building blocks into grids, cages and 2D polymers with chiral camphoric acid","CrystEngComm","2015","17","8","1750","","10.1039/C4CE02186J","","","1.54184","CuKα","","0.0972","0.0771","","","0.2223","0.2319","","","","","","1.093","","","","has coordinates","180523","2020-10-21","18:00:00",""
"7220231","19.2495","0.0004","10.09683","0.00017","34.277","0.0007","90","","105.887","0.002","90","","6407.6","0.2","120.01","0.1","120.01","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C23 H42 F6 N4 O4 S2 -","- C23 H42 F6 N4 O4 S2 -","- C184 H336 F48 N32 O32 S16 -","8","2","","Walst, Kelvin J.; Yunis, Ruhamah; Bayley, Paul; MacFarlane, Doug; Ward, Callum J.; Wang, Ruomeng; Curnow, Owen John","Synthesis and physical properties of tris(dialkylamino)cyclopropenium bistriflamide ionic liquids","RSC Adv.","2015","","","","","10.1039/C5RA05254H","","x-ray","1.54184","CuKα","","0.0431","0.0413","","","0.1094","0.1111","","","","","","1.027","","","","has coordinates","135772","2020-10-21","18:00:00",""
"7223218","13.412","0.003","10.469","0.002","29.031","0.007","90","","100.999","0.019","90","","4001.4","1.5","298","2","298","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C84 H74 Fe N7 O4 -","- C84 H74 Fe N7 O4 -","- C168 H148 Fe2 N14 O8 -","2","0.5","","Kumar, Pramod; Kumar, Vijay; Gupta, Rajeev","Arene-based Fluorescent Probes for the Selective Detection of Iron","RSC Adv.","2015","","","","","10.1039/C5RA20760F","","","0.71073","MoKα","","0.256","0.1191","","","0.2699","0.3413","","","","","","0.871","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7229224","16.7254","0.0003","4.87733","0.00007","14.9091","0.0002","90","","97.3744","0.0009","90","","1206.15","0.03","298","","298","","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C12 H26 Ca I2 N6 O8 -","- C12 H18 Ca I2 N6 O8 -","- C24 H36 Ca2 I4 N12 O16 -","2","0.5","","Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario","Ionic co-crystals of enantiopure and racemic histidine with calcium halides","CrystEngComm","2017","","","","","10.1039/C7CE01326D","powder diffraction","x-ray","1.5418","CuKα","","","","","","","","","0.0277","1.44467","","","","","","","has coordinates","201157","2020-10-21","18:00:00",""
"7232429","20.4259","0.0004","4.79492","0.00009","21.6606","0.0005","90","","102.636","0.002","90","","2070.07","0.08","293","2","293","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C15 H31.56 N4 O2 -","- C15 H31.7 N4 O2 -","- C60 H126.8 N16 O8 -","4","1","","Gorla, Lingaraju; Martí-Centelles, Vicente; Altava, Belén; Burguete, M. Isabel; Luis, Santiago V.","The role of the side chain in the conformational and self-assembly patterns of C2-symmetric Val and Phe pseudopeptidic derivatives","CrystEngComm","2019","21","14","2398","","10.1039/C8CE02088D","","x-ray","1.54184","CuKα","","0.0639","0.0613","","","0.1717","0.1775","","","","","","1.039","","","","has coordinates,has disorder","223650","2020-10-21","18:00:00",""
"7232433","12.6244","0.0003","15.2868","0.0004","38.1764","0.0008","90","","97.201","0.002","90","","7309.4","0.3","130","2","130","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C20 H18 F8 O10 Zn -","- C20 H18 F8 O10 Zn -","- C240 H216 F96 O120 Zn12 -","12","3","","Cheplakova, Anastasia M.; Kovalenko, Konstantin A.; Samsonenko, Denis G.; Vinogradov, Andrey S.; Karpov, Victor M.; Platonov, Vyacheslav E.; Fedin, Vladimir P.","Structural diversity of zinc(ii) coordination polymers with octafluorobiphenyl-4,4′-dicarboxylate based on mononuclear, paddle wheel and cuboidal units","CrystEngComm","2019","21","15","2524","","10.1039/C9CE00073A","","x-ray","0.71073","MoKα","","0.0393","0.0284","","","0.0709","0.0771","","","","","","1.044","","","","has coordinates","223682","2020-10-21","18:00:00",""
"7232537","18.96","0.003","6.7993","0.0011","29.935","0.005","90","","91.638","0.014","90","","3857.5","1.1","298","2","298","2","","","","","","","","5","I 1 2 1","I 2y","5","PRX-OXA","Paroxetine oxalate","","- C40 H44 F2 N2 O11 -","- C40 H42 F2 N2 O11 -","- C160 H168 F8 N8 O44 -","4","1","","Carvalho, Paulo S.; Diniz, Luan F.; Tenorio, Juan C.; Souza, Matheus S.; Franco, Chris H. J.; Rial, Rafael C.; Warszawski de Oliveira, Karla Regina; Nazario, Carlos E. D.; Ellena, Javier","Pharmaceutical paroxetine-based organic salts of carboxylic acids with optimized properties: the identification and characterization of potential novel API solid forms","CrystEngComm","2019","21","24","3668","","10.1039/C8CE02076K","","x-ray","0.71073","MoKα","","0.1338","0.0774","","","0.2097","0.2645","","","","","","1.021","","","","has coordinates","223475","2020-10-21","18:00:00",""
"7237805","20.73","0.002","4.899","0.0004","31.185","0.003","90","","107.945","0.011","90","","3013","0.5","293","2","293.15","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H42 N6 O4 -","- C30 H42 N6 O4 -","- C120 H168 N24 O16 -","4","1","","Wang, Man; Cheng, Caiqi; Li, Chunbo; Wu, Dehua; Song, Jintong; Wang, Jun; Zhou, Xiangge; Xiang, Haifeng; Liu, Jin","Smart, chiral, and nonconjugated cyclohexane-based bis-salicylaldehyde hydrazides: multi-stimuli-responsive, turn-on, ratiometric, and thermochromic fluorescence, single-crystal structures via DFT calculations","Journal of Materials Chemistry C","2019","7","22","6767","","10.1039/C9TC01337G","","x-ray","0.71073","MoKα","","0.0769","0.052","","","0.1142","0.1317","","","","","","1.007","","","","has coordinates","238623","2020-10-21","18:00:00",""
"7237807","20.776","0.004","4.8989","0.0006","31.193","0.007","90","","108.04","0.02","90","","3018.7","1","293","2","293.15","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H42 N6 O4 -","- C30 H42 N6 O4 -","- C120 H168 N24 O16 -","4","1","","Wang, Man; Cheng, Caiqi; Li, Chunbo; Wu, Dehua; Song, Jintong; Wang, Jun; Zhou, Xiangge; Xiang, Haifeng; Liu, Jin","Smart, chiral, and nonconjugated cyclohexane-based bis-salicylaldehyde hydrazides: multi-stimuli-responsive, turn-on, ratiometric, and thermochromic fluorescence, single-crystal structures via DFT calculations","Journal of Materials Chemistry C","2019","7","22","6767","","10.1039/C9TC01337G","","x-ray","0.71073","MoKα","","0.0829","0.052","","","0.1225","0.1443","","","","","","1.026","","","","has coordinates","238623","2020-10-21","18:00:00",""
"7239860","20.281","0.009","5.226","0.003","22.662","0.01","90","","105.39","0.05","90","","2316","2","293","2","293","2","","","","","","","synthesis","4","I 1 2 1","I 2y","5","","","","- C23 H28 N2 O5 -","- C23 H28 N2 O5 -","- C92 H112 N8 O20 -","4","1","","Chetia, Monikha; Debnath, Swapna; Chowdhury, Sumit; Chatterjee, Sunanda","Self-assembly and multifunctionality of peptide organogels: oil spill recovery, dye absorption and synthesis of conducting biomaterials","RSC Advances","2020","10","9","5220","5233","10.1039/C9RA10395C","","x-ray","0.71073","MoKα","","0.155","0.0829","","","0.1971","0.2285","","","","","","0.919","","","","has coordinates","258094","2020-10-21","18:00:00",""
"7240127","18.197","0.002","18.1795","0.0016","23.1831","0.0019","90","","100.957","0.006","90","","7529.4","1.2","123","2","123","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C124 H144 N16 O8 -","- C124 H144 N16 O8 -","- C248 H288 N32 O16 -","2","0.5","","Zhang, Lei; Liang, Rongran; Hang, Cheng; Wang, Haiying; Sun, Lin; Xu, Lei; Liu, Dairong; Zhang, Zhenyi; Zhang, Xingmin; Chang, Feifan; Zhao, Shengyu; Huang, Wei","A facile solution-phase synthetic approach for constructing phenol-based porous organic cages and covalent organic frameworks","Green Chemistry","2020","22","8","2498","2504","10.1039/C9GC04033A","","","0.71073","MoKα","","0.1025","0.0656","","","0.1575","0.1698","","","","","","1.012","","","","has coordinates","257580","2020-10-21","18:00:00",""
"7240375","19.0337","0.0007","16.6107","0.0005","43.9445","0.0016","90","","93.491","0.002","90","","13867.8","0.8","120","2","119.98","","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C48 H60 Cs5.5 Mo10 Na6 O102 P4 -","- C48 H60 Cs5.5 Mo10 Na6 O102 P4 -","- C192 H240 Cs22 Mo40 Na24 O408 P16 -","4","1","","Yang, Peng; Alshankiti, Buthainah; Khashab, Niveen M.","Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations","CrystEngComm","2020","","","","","10.1039/D0CE00397B","","","0.71073","MoKα","","0.0325","0.032","","","0.0904","0.0907","","","","","","1.034","","","","has coordinates,has disorder","251064","2020-10-21","18:00:00",""
"7240378","36.048","0.002","16.1202","0.0009","47.517","0.003","90","","111.956","0.004","90","","25609","3","130","2","130.15","","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C96 H110 K20 Mo20 Na1.5 O193 P8 -","- C96 H110 K20 Mo20 Na1.5 O193 P8 -","- C384 H440 K80 Mo80 Na6 O772 P32 -","4","1","","Yang, Peng; Alshankiti, Buthainah; Khashab, Niveen M.","Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations","CrystEngComm","2020","","","","","10.1039/D0CE00397B","","","0.71073","MoKα","","0.0454","0.0449","","","0.1223","0.1226","","","","","","1.067","","","","has coordinates,has disorder","251064","2020-10-21","18:00:00",""
"7240695","12.7286","0.0003","13.6712","0.0003","15.1669","0.0004","90","","113.349","0.003","90","","2423.14","0.11","100","2","100","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C12 H17 N3 O -","- C12 H17 N3 O -","- C96 H136 N24 O8 -","8","2","","Al-Taie, Zahraa S.; Anetts, Simon R.; Christensen, Jeppe; Coles, Simon J.; Horton, Peter N.; Evans, Daniel M.; Jones, Leigh F.; de Kleijne, Frank F. J.; Ledbetter, Shaun M.; Mehdar, Yassin T. H.; Murphy, Patrick J.; Wilson, Jack A.","Proline derived guanidine catalysts forge extensive H-bonded architectures: a solution and solid state study","RSC Advances","2020","10","38","22397","22416","10.1039/C9RA07508A","","x-ray","1.54184","CuKα","","0.0369","0.0357","","","0.097","0.098","","","","","","1.051","","","","has coordinates,has disorder","258138","2020-10-21","18:00:00",""
"7243420","20.206","0.007","6.6378","0.0019","20.461","0.005","90","","116.74","0.02","90","","2450.8","1.3","298","","298","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C25 H32 N2 O7 -","- C25 H32 N2 O7 -","- C100 H128 N8 O28 -","4","1","","Divya, Indira S.; Amrutha, Surendran; SeethaLekshmi, Sunil; Varughese, Sunil","Molecular salts of quinine: a crystal engineering route to enhance the aqueous solubility","CrystEngComm","2021","23","39","6942","6951","10.1039/D1CE00791B","","","0.71073","MoKα","","0.0927","0.0708","","","0.1952","0.2094","","","","","","1.003","","","","has coordinates","270433","2021-11-06","19:52:39",""
"7243578","21.8237","0.0009","6.3425","0.0002","23.2717","0.0009","90","","112.529","0.004","90","","2975.4","0.2","113.15","","113.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C31 H38 N O7.5 S2 -","- C31 H38 N O7.5 S2 -","- C124 H152 N4 O30 S8 -","4","1","","Chen, Yifu; Jing, Bo; Chang, Zewei; Gong, Junbo","Desolvation induced crystal jumping: reversible hydration and dehydration of a spironolactone–saccharin cocrystal with water as the jumping-mate","CrystEngComm","2021","23","39","6838","6842","10.1039/D1CE00830G","","x-ray","0.71073","MoKα","","0.0695","0.0565","","","0.1375","0.1512","","","","","","1.031","","","","has coordinates","270429","2021-11-06","19:51:41",""
"7244524","16.8521","0.0004","11.9552","0.0002","26.6656","0.0006","90","","108.107","0.003","90","","5106.3","0.2","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C16 H19.67 N3 O4.33 S -","- C16 H19.6667 N3 O4.33333 S -","- C192 H236 N36 O52 S12 -","12","3","","Ji, Xiongtao; Wang, Jingkang; Wang, Ting; Huang, Xin; Li, Xin; Wang, Na; Huang, Yunhai; Li, Rui; Zhao, Bugui; Zhang, Tao; Hao, Hongxun","Understanding the role of solvent in regulating the crystal habit","CrystEngComm","2022","24","12","2226","2240","10.1039/D1CE01486B","","","1.54184","CuKα","","0.0555","0.053","","","0.1478","0.1515","","","","","","1.035","","","","has coordinates","274976","2022-05-05","20:32:43",""
"7245754","24.533","0.0002","5.04577","0.00004","30.1674","0.0003","90","","109.516","0.001","90","","3519.82","0.06","100","0.1","100.15","","","","","","","","","4","I 1 2 1","I 2y","5","","diethyl 2-acetamido-2-(cyclopropylmethyl)malonate","","- C21 H21 N O4 -","- C21 H21 N O4 -","- C168 H168 N8 O32 -","8","2","","Bojarska, Joanna; Wolf, Wojciech M.; Fruziński, Andrzej; Kaczmarek, Krzysztof; Lesnikowski, Zbigniew J.; Kraj, Agata; Zielenkiewicz, Piotr; Madura, Izabela Dorota; Borowiecki, Paweł; Remko, Milan; Breza, Martin","Supramolecular synthon hierarchy in cyclopropyl-containing peptide-derived compounds","CrystEngComm","2022","","","","","10.1039/D2CE01231F","","","1.54184","CuKα","","0.0267","0.0254","","","0.0648","0.0655","","","","","","1.037","","","","has coordinates","278944","2022-11-04","23:34:26",""
"7245842","10.1024","0.0002","10.91929","0.00018","13.0659","0.0003","90","","106.645","0.002","90","","1380.92","0.05","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 N2 Ni O2 -","- C30 H24 Br4 N2 Ni O2 -","- C60 H48 Br8 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","0.71073","MoKα","","0.0352","0.0335","","","0.0841","0.0856","","","","","","1.028","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245843","10.1101","0.0002","10.85749","0.00019","13.0218","0.0003","90","","107.285","0.002","90","","1364.85","0.05","160","1","160","1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 N2 Ni O2 -","- C30 H24 Br2 Cl2 N2 Ni O2 -","- C60 H48 Br4 Cl4 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","0.71073","MoKα","","0.0134","0.0131","","","0.0334","0.0335","","","","","","1.045","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245844","9.98147","0.00015","10.86524","0.00017","12.8851","0.0002","90","","106.697","0.0017","90","","1338.48","0.04","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl4 N2 Ni O2 -","- C30 H24 Cl4 N2 Ni O2 -","- C60 H48 Cl8 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","1.54184","CuKα","","0.0225","0.0219","","","0.0571","0.0573","","","","","","1.058","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245845","10.0967","0.0001","10.85","0.0001","13.0172","0.0002","90","","107.314","0.001","90","","1361.41","0.03","160","1","160","1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 N2 Ni O2 -","- C30 H24 Br2 Cl2 N2 Ni O2 -","- C60 H48 Br4 Cl4 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","0.71073","MoKα","","0.0141","0.0136","","","0.0325","0.0327","","","","","","1.064","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245846","10.1059","0.0001","10.9312","0.0001","13.0682","0.0001","90","","106.621","0.001","90","","1383.32","0.02","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 N2 Ni O2 -","- C30 H24 Br4 N2 Ni O2 -","- C60 H48 Br8 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","1.54184","CuKα","","0.0174","0.0174","","","0.0461","0.0461","","","","","","1.073","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245847","9.9679","0.0002","10.8655","0.0002","12.8831","0.0004","90","","106.713","0.003","90","","1336.38","0.06","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl4 N2 Ni O2 -","- C30 H24 Cl4 N2 Ni O2 -","- C60 H48 Cl8 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","0.71073","MoKα","","0.0272","0.0256","","","0.0647","0.0659","","","","","","1.054","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7248682","22.4357","0.0014","5.2436","0.0003","27.9895","0.0018","90","","96.882","0.006","90","","3269.1","0.3","99.99","0.1","99.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C25 H25 Cl3 F17 N3 O2 -","- C25 H25 Cl3 F17 N3 O2 -","- C100 H100 Cl12 F68 N12 O8 -","4","1","","Zebret, Soumaila; Hadiji, Mouna; Romano-deGea, Jan; Bornet, Aurélien; Ortiz, Daniel; Fadaei Tirani, Farzaneh; Stathopoulos, Christina; Nowak-Sliwinska, Patrycja; Munier, Francis; Dyson, Paul Joseph","New melphalan derivatives for the treatment of retinoblastoma in combination with thermotherapy","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00211C","","x-ray","1.54184","CuKα","","0.2102","0.1769","","","0.4322","0.4649","","","","","","1.83","","","","has coordinates","292023","2024-05-24","23:54:35",""
"7248883","20.379","0.004","20.997","0.004","20.579","0.004","90","","92.08","0.03","90","","8800","3","100","2","100","2","","","","","","","","8","I 1 2 1","I 2y","5","","","","- C154 H138 B6 Co5 F24 N24 O16 P4 -","- C154 H138 B6 Co5 F24 N24 O16 P4 -","- C308 H276 B12 Co10 F48 N48 O32 P8 -","2","0.5","","Ward, Jas S.; Kruger, Paul E.","A pentametallic Co5L4 architecture constructed from bis-substituted phosphate-based ligands","CrystEngComm","2024","26","26","3459","3462","10.1039/D4CE00468J","","","0.71073","Synchrotron","","0.0652","0.0613","","","0.1604","0.1645","","","","","","1.027","","","","has coordinates,has disorder","292949","2024-07-05","15:21:57",""
"7248990","8.6998","0.0004","13.2495","0.0005","18.6513","0.0008","90","","98.923","0.004","90","","2123.88","0.16","149.99","0.1","149.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C20 H20 Cu2 I2 N2 O2 -","- C20 H20 Cu2 I2 N2 O2 -","- C80 H80 Cu8 I8 N8 O8 -","4","1","","Mojica, R.; Vázquez, M C; Torres, A. E.; Avila, Y.; Borja-Urby, R; Rodríguez-Hernández, J; Reguera, E.","A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).","Physical chemistry chemical physics : PCCP","2024","26","30","20576","20584","10.1039/d4cp01714e","","x-ray","1.54184","CuKα","","0.0346","0.034","","","0.0874","0.0883","","","","","","1.059","","","","has coordinates","293944","2024-08-05","20:06:52",""
"7249682","15.8758","0.0003","13.8581","0.0003","27.1887","0.0006","90","","106.2","0.002","90","","5744.2","0.2","138.15","","138.15","","","","","","","","","4","I 1 2 1","I 2y","5","","L-leucinium D-di-p-toluoyltartrate methanol solvate hydrate","","- C26.36 H33.93 N O11.11 -","- C26.357 H33.928 N O11.107 -","- C210.856 H271.424 N8 O88.856 -","8","2","","Shi, Linlin; Guo, Zhiqiang; Luo, Xiaofang; Hou, Lingli; Wu, Hongchang; De, Ruiyu; Huang, Xin; Wang, Ting; Hao, Hongxun; Wang, Na; Zhou, Lina","Chiral resolution of dl-leucine via salifying tartaric acid derivatives","CrystEngComm","2025","27","2","155","163","10.1039/D4CE01043D","","x-ray","1.54184","CuKα","","0.0659","0.0618","","","0.1778","0.1832","","","","","","1.048","","","","has coordinates,has disorder","298193","2025-03-04","19:46:32",""
"7702311","15.667","0.002","9.1628","0.0005","16.4418","0.0011","90","","90.525","0.01","90","","2360.2","0.4","220","0.2","220","0.2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C38 H32 Cl6 N10 Na2 Ni2 O7 -","- C38 H32 Cl6 N10 Na2 Ni2 O7 -","- C76 H64 Cl12 N20 Na4 Ni4 O14 -","2","0.5","","Brechin, Euan K.; Gilby, Liam M.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.","Heterobimetallic nickel‒sodium and cobalt‒sodium complexes of pyridonate ligands","Journal of the Chemical Society, Dalton Transactions","1998","","16","2657","","10.1039/a803442g","","","1.54184","CuKα","","0.037","0.0338","","0.0882","0.085","","","","1.038","1.053","1.053","","","","","has coordinates","243824","2020-10-21","18:00:00",""
"7704566","10.427","0.002","10.778","0.002","13.058","0.003","90","","106.74","0.03","90","","1405.3","0.5","298","2","298","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 Cu N2 O2 -","- C30 H24 Br4 Cu N2 O2 -","- C60 H48 Br8 Cu2 N4 O4 -","2","0.5","","Kordestani, Nazanin; Amiri Rudbari, Hadi; Bruno, Giuseppe; Rosario, Scopelliti; Braun, Jason D.; Herbert, David E.; Blacque, Olivier; Correia, Isabel; Zaman, Mohammad Al-Moktadir; Bindu, Mortuza Mamun; Janiak, Christoph; Enamullah, Mohammed","Solid-state to solution helicity inversion of pseudotetrahedral chiral copper(ii) complexes with 2,4-dihalo-salicylaldiminate ligands.","Dalton transactions (Cambridge, England : 2003)","2020","49","24","8247","8264","10.1039/d0dt01649g","","","0.71073","MoKα","","0.0207","0.0185","","","0.0424","0.043","","","","","","1.037","","","","has coordinates","253862","2020-10-21","18:00:00",""
"7704568","10.33616","0.00017","10.64041","0.00015","13.0212","0.0002","90","","107.555","0.0017","90","","1365.39","0.04","140","0.1","140","0.1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 Cu N2 O2 -","- C30 H24 Br2 Cl2 Cu N2 O2 -","- C60 H48 Br4 Cl4 Cu2 N4 O4 -","2","0.5","","Kordestani, Nazanin; Amiri Rudbari, Hadi; Bruno, Giuseppe; Rosario, Scopelliti; Braun, Jason D.; Herbert, David E.; Blacque, Olivier; Correia, Isabel; Zaman, Mohammad Al-Moktadir; Bindu, Mortuza Mamun; Janiak, Christoph; Enamullah, Mohammed","Solid-state to solution helicity inversion of pseudotetrahedral chiral copper(ii) complexes with 2,4-dihalo-salicylaldiminate ligands.","Dalton transactions (Cambridge, England : 2003)","2020","49","24","8247","8264","10.1039/d0dt01649g","","x-ray","1.54184","CuKα","","0.0248","0.0247","","","0.0654","0.0654","","","","","","1.06","","","","has coordinates","253862","2020-10-21","18:00:00",""
"7705019","13.8138","0.0006","5.1262","0.0002","17.0635","0.0007","90","","112.374","0.005","90","","1117.34","0.09","100","0.1","100","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C6 H16 N4 O5.5 V -","- C6 H16 N4 O5.5 V -","- C24 H64 N16 O22 V4 -","4","1","","Deng, Lan; Zhou, Zhao-Hui","Spontaneous conversions of glutamine, histidine and arginine into α-hydroxycarboxylates with NH<sub>4</sub>VO<sub>3</sub> or V<sub>2</sub>O<sub>5</sub>.","Dalton transactions (Cambridge, England : 2003)","2020","49","34","11921","11930","10.1039/d0dt02150d","","x-ray","1.54184","CuKα","","0.0471","0.04","","","0.1048","0.1165","","","","","","1.115","","","","has coordinates","256114","2020-10-21","18:00:00",""
"7706426","12.8106","0.0013","10.2674","0.0013","18.4561","0.0018","90","","106.473","0.01","90","","2327.9","0.5","150.01","0.1","150.01","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C12 H27 N2 Nb2 O8 -","- C12 H27 N2 Nb2 O8 -","- C48 H108 N8 Nb8 O32 -","4","1","","Neto, Antonio de Brito Santiago; Alves da Cruz, Márcia Gabriely; Jeanneau, Erwann; Oliveira, Alcineia Conceição; Essayem, Nadine; Mishra, Shashank","Designed sol-gel precursors for atomically dispersed Nb and Pb within TiO<sub>2</sub> as catalysts for dihydroxyacetone transformation.","Dalton transactions (Cambridge, England : 2003)","2021","50","5","1604","1609","10.1039/d0dt03726e","","x-ray","0.71073","MoKα","","0.0979","0.0809","","","0.2233","0.2488","","","","","","1.086","","","","has coordinates","262619","2021-03-05","01:58:47",""
"7707769","9.9913","0.0002","9.9535","0.0002","29.2374","0.0006","90","","97.299","0.002","90","","2884.05","0.1","173","0.1","173","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C14 H15 Fe N O3 -","- C14 H15 Fe N O3 -","- C112 H120 Fe8 N8 O24 -","8","2","","Zong, Zhaohui; Zhang, Heng; Hao, Aiyou; Xing, Pengyao","The origin of supramolecular chirality in 1-ferrocenyl amino acids.","Dalton transactions (Cambridge, England : 2003)","2021","50","28","9695","9699","10.1039/d1dt01905h","","x-ray","1.54184","CuKα","","0.0458","0.0413","","","0.1091","0.1116","","","","","","1.101","","","","has coordinates","295359","2024-10-08","18:26:32",""
"7708141","10.3417","0.0009","7.0909","0.0006","13.9107","0.0012","90","","102.76","0.008","90","","994.91","0.15","298","2","298","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C18 H26 N2 S2 Sn -","- C18 H26 N2 S2 Sn -","- C36 H52 N4 S4 Sn2 -","2","0.5","","Tyagi, Adish; Karmakar, Gourab; Mandal, B. P.; Dutta Pathak, Dipa; Wadawale, Amey; Kedarnath, G.; Srivastava, A. P.; Jain, Vimal K.","Di-<i>tert</i>-butyltin(IV) 2-pyridyl and 4,6-dimethyl-2-pyrimidyl thiolates: versatile single source precursors for the preparation of SnS nanoplatelets as anode material for lithium ion batteries.","Dalton transactions (Cambridge, England : 2003)","2021","50","37","13073","13085","10.1039/d1dt01142a","","x-ray","0.71073","MoKα","","0.0251","0.0244","","","0.0558","0.0562","","","","","","1.021","","","","has coordinates,has disorder","269698","2021-10-06","15:29:06",""
"7708460","23.0626","0.0007","13.2138","0.0003","19.8116","0.0008","90","","105.73","0.004","90","","5811.4","0.3","293","2","293","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C52 H68 Cu4 N4 O12 S4 -","- C52 H68 Cu4 N4 O12 S4 -","- C208 H272 Cu16 N16 O48 S16 -","4","1","","Hou, Xiao-Xiao; Ren, Ya-Ping; Luo, Zhao-Hui; Jiang, Bing-Li; Lu, Tian-Tian; Huang, Fu-Ping; Qin, Xiu-Ying","Two novel chiral tetranucleate copper-based complexes: syntheses, crystal structures, inhibition of angiogenesis and the growth of human breast cancer in vitro and in vivo","Dalton Transactions","2021","","","","","10.1039/D1DT02033A","","x-ray","0.71073","MoKα","","0.0974","0.0522","","","0.1064","0.1323","","","","","","1.027","","","","has coordinates,has disorder","269380","2021-09-29","23:08:13",""
"7708861","17.7401","0.0002","9.0881","0.0001","33.673","0.0003","90","","100.215","0.001","90","","5342.84","0.1","100.1","0.4","100.1","0.4","","","","","","","","8","I 1 2 1","I 2y","5","","","","- C52.6 H65.2 Cl1.2 F40 Ge4 O36 P8 S12 -","- C52.6 H65.2 Cl1.2 F40 Ge4 O36 P8 S12 -","- C105.2 H130.4 Cl2.4 F80 Ge8 O72 P16 S24 -","2","0.5","","King, Rhys; Levason, William; Reid, Gillian","Neutral and cationic germanium(IV) fluoride complexes with phosphine coordination – synthesis, spectroscopy and structures","Dalton Transactions","2021","","","","","10.1039/D1DT03339E","","x-ray","0.71073","MoKα","","0.0377","0.0321","","","0.0657","0.0681","","","","","","1.037","","","","has coordinates","270707","2021-11-17","00:15:46",""
"7709192","10.2155","0.0003","10.9297","0.0003","12.9935","0.0003","90","","106.622","0.003","90","","1390.13","0.07","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 N2 O2 Zn -","- C30 H24 Br4 N2 O2 Zn -","- C60 H48 Br8 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0138","0.0134","","","0.033","0.0332","","","","","","1.058","","","","has coordinates","271644","2021-12-28","23:47:48",""
"7709193","10.2247","0.0002","10.894","0.0003","12.9214","0.0003","90","","107.216","0.003","90","","1374.8","0.06","160","1","160","1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 N2 O2 Zn -","- C30 H24 Br2 Cl2 N2 O2 Zn -","- C60 H48 Br4 Cl4 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","1.54184","CuKα","","0.0224","0.0222","","","0.0587","0.0589","","","","","","1.057","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709194","10.21573","0.00014","10.8824","0.00013","12.90981","0.00018","90","","107.218","0.0014","90","","1370.89","0.03","160","1","160","1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 N2 O2 Zn -","- C30 H24 Br2 Cl2 N2 O2 Zn -","- C60 H48 Br4 Cl4 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0186","0.0185","","","0.0472","0.0473","","","","","","1.056","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709195","10.08126","0.00012","10.86962","0.00012","12.7656","0.00016","90","","106.563","0.0013","90","","1340.81","0.03","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl4 N2 O2 Zn -","- C30 H24 Cl4 N2 O2 Zn -","- C60 H48 Cl8 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0192","0.0189","","","0.0511","0.0512","","","","","","1.066","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709196","10.089","0.0003","10.8821","0.0003","12.7748","0.0003","90","","106.586","0.003","90","","1344.18","0.07","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl4 N2 O2 Zn -","- C30 H24 Cl4 N2 O2 Zn -","- C60 H48 Cl8 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0265","0.0238","","","0.0558","0.0572","","","","","","1.034","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709197","10.2179","0.0003","10.9275","0.0003","12.9953","0.0004","90","","106.617","0.003","90","","1390.41","0.07","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 N2 O2 Zn -","- C30 H24 Br4 N2 O2 Zn -","- C60 H48 Br8 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0193","0.018","","","0.0416","0.0418","","","","","","0.997","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709542","21.2421","0.0012","7.12","0.0003","22.4062","0.001","90","","115.875","0.006","90","","3049.1","0.3","293","2","293","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C24 H22 Cl4 Cu N7 O7 -","- C24 H22 Cl4 Cu N7 O7 -","- C96 H88 Cl16 Cu4 N28 O28 -","4","1","","Chen, Yating; Zhang, Shaonan; Wang, Zhen-Feng; Wei, Qingmin; Zhang, Shuhua","Discovery of thirteen cobalt (II) and copper (II) salicylaldehyde Schiff base complexes that induce apoptosis and autophagy in human lung adenocarcinoma A549/DDP cells and that can overcome cisplatin resistance in vitro and in vivo","Dalton Transactions","2022","","","","","10.1039/D1DT03749H","","","0.71073","MoKα","","0.0964","0.0586","","","0.121","0.1462","","","","","","1.056","","","","has coordinates","272994","2022-02-16","23:54:39",""
"7709548","22.6667","0.001","7.2097","0.0004","21.1442","0.0013","90","","115.478","0.006","90","","3119.4","0.3","298","2","298","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C24 H22 Br2 Cl2 Cu N7 O7 -","- C24 H22 Br2 Cl2 Cu N7 O7 -","- C96 H88 Br8 Cl8 Cu4 N28 O28 -","4","1","","Chen, Yating; Zhang, Shaonan; Wang, Zhen-Feng; Wei, Qingmin; Zhang, Shuhua","Discovery of thirteen cobalt (II) and copper (II) salicylaldehyde Schiff base complexes that induce apoptosis and autophagy in human lung adenocarcinoma A549/DDP cells and that can overcome cisplatin resistance in vitro and in vivo","Dalton Transactions","2022","","","","","10.1039/D1DT03749H","","","0.71073","MoKα","","0.0686","0.0439","","","0.0908","0.1021","","","","","","1.007","","","","has coordinates","272994","2022-02-16","23:54:40",""
"7712415","25.8902","0.0007","9.1717","0.0002","26.1158","0.0006","90","","119.476","0.003","90","","5398.7","0.3","100","0.1","100","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C48 H60 F12 N4 O12 Zn2 -","- C48 H60 F12 N4 O12 Zn2 -","- C192 H240 F48 N16 O48 Zn8 -","4","1","","Essien, Nsikak B.; Galvácsi , Antal Tamás; Kállay, Csilla; Al-Hilaly, Youssra Kareem; Gonzalez-Mendez, Ramon; Akien, Geoffrey; Tizzard, Graham J.; Coles, Simon; Besora, Maria; Kostakis, George E.","Fluorine-based Zn salan complexes","Dalton Transactions","2023","","","","","10.1039/D2DT04082D","","x-ray","1.54178","CuKα","","0.0948","0.0823","","","0.2211","0.235","","","","","","1.07","","","","has coordinates,has disorder","281145","2023-02-25","08:44:32",""
"7712489","25.8439","0.0002","10.5505","0.0001","28.3697","0.0002","90","","101.678","0.001","90","","7575.34","0.11","123","2","123","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C91 H85 Cl3 N4 O2 -","- C91 H85 Cl3 N4 O2 -","- C364 H340 Cl12 N16 O8 -","4","1","","Dissanayake, Deepamali; Forsyth, Craig M.; Vidovic, Dragoslav","Synthesis, Characterisation and Reactivity studies of Chiral β-Diketiminate-like Supported Aluminium Lewis Acid Complexes Towards Difficult Diels Alder Cycloadditions","Dalton Transactions","2023","","","","","10.1039/D3DT00206C","","","1.54184","CuKα","","0.0529","0.0513","","","0.1285","0.1295","","","","","","1.045","","","","has coordinates,has disorder","281243","2023-03-02","08:43:10",""
"7712494","12.7756","0.0002","9.9253","0.0002","30.1239","0.0005","90","","98.056","0.002","90","","3782.07","0.12","123","2","123.15","","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C45 H40 Al Cl2 N2 O -","- C45 H40 Al Cl2 N2 O -","- C180 H160 Al4 Cl8 N8 O4 -","4","1","","Dissanayake, Deepamali; Forsyth, Craig M.; Vidovic, Dragoslav","Synthesis, Characterisation and Reactivity studies of Chiral β-Diketiminate-like Supported Aluminium Lewis Acid Complexes Towards Difficult Diels Alder Cycloadditions","Dalton Transactions","2023","","","","","10.1039/D3DT00206C","","","0.71073","MoKα","","0.0371","0.0329","","","0.0824","0.0845","","","","","","1.052","","","","has coordinates,has disorder","281243","2023-03-02","08:43:11",""
"7715686","8.6981","0.0002","13.2756","0.0004","18.4773","0.0004","90","","98.763","0.002","90","","2108.71","0.09","99.99","0.1","99.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","R-CuI","","- C20 H20 Cu2 I2 N2 O2 -","- C20 H20 Cu2 I2 N2 O2 -","- C80 H80 Cu8 I8 N8 O8 -","4","1","","Wu, Zhi-Yuan; Yu, Mu-Xin; Zhang, Zi-Qing; Jiang, Jia-Xin; Liu, Ting; Jiang, Fei-Long; Chen, Lian; Hong, Mao-Chun","1D Cu(I)-based chiral organic-inorganic hybrid material with second harmonic generation and circular polarized luminescence.","Dalton transactions (Cambridge, England : 2003)","2024","53","17","7315","7320","10.1039/d4dt00735b","","x-ray","1.54184","CuKα","","0.0248","0.0235","","","0.06","0.0605","","","","","","1.007","","","","has coordinates","291607","2024-05-05","02:37:23",""
"7715687","8.6998","0.0004","13.2495","0.0005","18.6513","0.0008","90","","98.923","0.004","90","","2123.88","0.16","149.99","0.1","149.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C20 H20 Cu2 I2 N2 O2 -","- C20 H20 Cu2 I2 N2 O2 -","- C80 H80 Cu8 I8 N8 O8 -","4","1","","Wu, Zhi-Yuan; Yu, Mu-Xin; Zhang, Zi-Qing; Jiang, Jia-Xin; Liu, Ting; Jiang, Fei-Long; Chen, Lian; Hong, Mao-Chun","1D Cu(I)-based chiral organic-inorganic hybrid material with second harmonic generation and circular polarized luminescence.","Dalton transactions (Cambridge, England : 2003)","2024","53","17","7315","7320","10.1039/d4dt00735b","","x-ray","1.54184","CuKα","","0.0346","0.034","","","0.0874","0.0883","","","","","","1.059","","","","has coordinates","291607","2024-05-05","02:37:33",""
"7717510","20.5437","0.0004","10.4027","0.0004","30.6083","0.0009","90","","106.71","0.003","90","","6265.1","0.3","293","2","293","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C48 H52 B F4 N4 O8 Rh -","- C48 H52 B F4 N4 O8 Rh -","- C192 H208 B4 F16 N16 O32 Rh4 -","4","1","","Bakija, Marija; Opačak, Saša; Peric, Berislav; Chakrabortty, Soumyadeep; Dell'Acqua, Andrea; Barath, Eszter; de Vries, Johannes G.; Tin, Sergey; Kirin, Srećko I.","Supramolecular bidentate rhodium(I) or iridium(I) phosphine and oxazoline amino acid bioconjugates as selective catalysts for enantioselective reactions","Dalton Transactions","2024","","","","","10.1039/D4DT02519A","","","1.54184","CuKα","","0.0379","0.0346","","","0.0979","0.101","","","","","","1.108","","","","has coordinates","295955","2024-11-15","23:46:12",""
"7717511","11.4069","0.0002","11.1844","0.0002","27.0255","0.0006","90","","91.711","0.0017","90","","3446.36","0.12","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C60 H86 N20 Ni3 O8 -","- C60 H86 N20 Ni3 O8 -","- C120 H172 N40 Ni6 O16 -","2","0.5","","Si, Si; Song, Wenxun; Chen, Jie; Zhang, Weimin; Ji, Wenhua; Nam, Wonwoo; Wang, Bin","Neutral nickel complexes with tetradentate N-heterocyclic carbene amidate ligands for electrocatalytic hydrogen evolution.","Dalton transactions (Cambridge, England : 2003)","2024","53","48","19088","19092","10.1039/d4dt02746a","","x-ray","0.71073","MoKα","","0.0303","0.026","","","0.0622","0.0649","","","","","","1.062","","","","has coordinates","297115","2025-01-06","12:27:54",""
"7717579","11.9981","0.0003","5.10005","0.00013","26.8857","0.0007","90","","93.718","0.002","90","","1641.7","0.07","104","6","104","6","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C9 H18 As N3 O6 S3 -","- C9 H18 As N3 O6 S3 -","- C36 H72 As4 N12 O24 S12 -","4","1","","Hollow, Sophia E.; Johnstone, Timothy C.","Synthesis and structural characterization of the heavy tricysteinylpnictines, models of protein-bound As(III), Sb(III), and Bi(III).","Dalton transactions (Cambridge, England : 2003)","2024","53","47","18890","18901","10.1039/d4dt02476a","","x-ray","1.54184","CuKα","","0.0413","0.0391","","","0.1019","0.1028","","","","","","1.075","","","","has coordinates","296577","2024-12-06","18:58:34",""
"7717580","12.1577","0.0008","5.0648","0.0004","27.342","0.0015","90","","94.891","0.006","90","","1677.5","0.2","99.97","0.13","99.97","0.13","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C9 H18 N3 O6 S3 Sb -","- C9 H18 N3 O6 S3 Sb -","- C36 H72 N12 O24 S12 Sb4 -","4","1","","Hollow, Sophia E.; Johnstone, Timothy C.","Synthesis and structural characterization of the heavy tricysteinylpnictines, models of protein-bound As(III), Sb(III), and Bi(III).","Dalton transactions (Cambridge, England : 2003)","2024","53","47","18890","18901","10.1039/d4dt02476a","","x-ray","1.54184","CuKα","","0.0678","0.0553","","","0.12","0.1285","","","","","","1.001","","","","has coordinates","296577","2024-12-06","18:58:35",""
"7717959","25.3003","0.0008","8.724","0.0002","34.4836","0.0011","90","","108.683","0.004","90","","7210.1","0.4","123.15","","123.15","","","","","","","","","4","I 1 2 1","I 2y","5","","KM040-6","","- C34 H52 Br2 Si3 -","- C34 H52 Br2 Si3 -","- C272 H416 Br16 Si24 -","8","2","","Saito, Masaichi; Muenster, Katharina; Kudo, Shunsuke; Kuwabara, Takuya; Shimamura, Eriko; Furukawa, Shunsuke; Yoshida, Yusuke; Ishida, Shintaro; Iwamoto, Takeaki; Tanifuji, Kazuki; Ohki, Yasuhiro; Minoura, Mao","Synthesis of a dilithiobutadiene bearing extremely bulky silyl substituents and its reactivity toward functionalized silanes","Dalton Transactions","2025","","","","","10.1039/D4DT03537B","","x-ray","0.71073","MoKα","","0.0384","0.0328","","","0.0773","0.0792","","","","","","1.043","","","","has coordinates","297608","2025-02-05","23:54:49",""
"8105061","15.7815","0.0013","4.3242","0.0003","12.4658","0.0009","90","","106.301","0.008","90","","816.5","0.11","113.25","0.1","113.25","","","","","","","","","4","I 1 2 1","I 2y","5","","Bis(imidazole-1-yl)methane","","- C7 H10 N4 O -","- C7 H10 N4 O -","- C28 H40 N16 O4 -","4","1","","Wang, Yong; Yuan, Jun; Cao, Duanlin; Wang, Jianlong; Chen, Lizhen","The crystal structure of bis(imidazole-1-yl)methane monohydrate, C7H10N4O","Zeitschrift für Kristallographie - New Crystal Structures","2019","235","1","215","216","10.1515/ncrs-2019-0581","","","0.71073","MoKα","","0.0566","0.0473","","","0.0967","0.1067","","","","","","1.065","","","","has coordinates","274675","2022-04-26","07:40:56",""
"8105743","14.0477","0.0004","8.914","0.0002","27.6199","0.0006","90","","93.06","0.002","90","","3453.67","0.15","290","2","290","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C10 H16 Cl6 N2 Sn -","- C10 H16 Cl6 N2 Sn -","- C80 H128 Cl48 N16 Sn8 -","8","2","","Wolke, Marie Barbara; Reiss, Guido J.","The pseudosymmetric crystal structure of 3-((1R,2S)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium hexachloridostannate(IV), C10H16N2SnCl6","Zeitschrift für Kristallographie - New Crystal Structures","2022","237","4","535","538","10.1515/ncrs-2022-0010","","","0.71073","MoKα","","0.0545","0.0395","","","0.0755","0.0858","","","","","","1.08","","","","has coordinates","277580","2022-09-02","07:21:35",""
"9005521","12.035","","6.9294","","12.6705","","90","","90.266","","90","","1056.65","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H O4.5 S -","- Ca O4.5 S -","- Ca12 O54 S12 -","12","3","","Ballirano, P.; Maras, A.; Meloni, S.; Caminiti, R.","The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate","European Journal of Mineralogy","2001","13","","985","993","10.1127/0935-1221/2001/0013/0985","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9007633","10.226","","10.422","","9.884","","90","","88.19","","90","","1052.86","","","","","","","","","","","","basaltic rock at Howenegg in Hegau, southern West Germany","6","I 1 2 1","I 2y","5","","","Amicite","- Al2 H6 K Na O10.765 Si2 -","- Al2 H5.53 K Na O10.765 Si2 -","- Al8 H22.12 K4 Na4 O43.06 Si8 -","4","1","","Alberti, A.; Vezzalini, G.","The crystal structure of amicite, a zeolite","Acta Crystallographica, Section B","1979","35","","2866","2869","10.1107/S0567740879010852","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:09",""
"9009479","18.667","","4.94","","18.405","","90","","101.5","","90","","1663.15","","","","","","","","","","","","Tolbachik Main Fracture Eruption, Kamchatka Peninsula, Russia","6","I 1 2 1","I 2y","5","","","Klyuchevskite","- Al0.18 Cu3 Fe0.82 K3 O18 S4 -","- Al0.18 Cu3 Fe0.82 K3 O18 S4 -","- Al0.72 Cu12 Fe3.28 K12 O72 S16 -","4","1","","Gorskaya, M. G.; Filatov, S. K.; Rozhdestvenskaya, I. V.; Vergasova, L. P.","The crystal structure of klyuchevskite, K3Cu3(Fe,Al)O2(SO4)4, a new mineral from Kamchatka volcanic sublimates","Mineralogical Magazine","1992","56","","411","416","10.1180/minmag.1992.056.384.14","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:31",""
"9011839","5.05","","10.89","","5.27","","90","","94.5","","90","","288.928","","","","","","","","","","annealed at T = 1000 C for t = 15 min","","Ural Mountains, Russia","4","I 1 2 1","I 2y","5","","","Fergusonite-(Y)","- Nb O4 Y0.85 Yb0.15 -","- Nb O4 Y0.85 Yb0.15 -","- Nb4 O16 Y3.4 Yb0.6 -","4","1","","Komkov, A. I.","The structure of natural fergusonite, and of a polymorphic modification Sample: annealed at T = 1000 C for t = 15 min","Soviet Physics Crystallography","1959","4","","796","800","","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""
"9012208","12.0317","","6.9272","","12.6711","","90","","90.27","","90","","1056.07","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H O4.5 S -","- Ca O4.5 S -","- Ca12 O54 S12 -","12","3","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH1, X-ray diffraction","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9012209","12.0317","","6.9269","","12.6712","","90","","90.27","","90","","1056.04","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H O4.5 S -","- Ca H O4.5 S -","- Ca12 H12 O54 S12 -","12","3","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH1, neutron Diffraction","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9012210","11.9845","","6.9292","","12.7505","","90","","90","","90","","1058.84","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H1.33333 O4.6 S -","- Ca O4.6 S -","- Ca12 O55.2 S12 -","12","3","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH2, X-ray diffraction","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9012211","11.9845","","6.9292","","12.7505","","90","","90","","90","","1058.84","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H1.2 O4.6 S -","- Ca H1.2 O4.6 S -","- Ca12 H14.4 O55.2 S12 -","12","3","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH2, neutron Diffraction","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9012686","3.81","","3.81","","35.764","","90","","90","","90","","519.154","","","","","","","","","","","","Synthetic","3","I 1 2 1","I 2y","5","","","Tantite","- O7.5 Sc0.06 Ta2.94 -","- O7.5 Sc0.06 Ta2.94 -","- O30 Sc0.24 Ta11.76 -","4","1","","Stephenson, N. C.; Roth, R. S.","The crystal structure of the high temperature form of Ta2O2","Journal of Solid State Chemistry","1971","3","","145","153","10.1016/0022-4596(71)90018-1","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9014802","18.772","","4.967","","18.468","","90","","101.66","","90","","1686.43","","","","","","","","","","","","Great Tolbachik Fissure Eruption,","6","I 1 2 1","I 2y","5","","","Alumoklyuchevskite","- Al0.64 Cu3 Fe0.36 K3 O18 S4 -","- Al0.64 Cu3 Fe0.36 K3 O18 S4 -","- Al2.56 Cu12 Fe1.44 K12 O72 S16 -","4","1","","Krivovichev, S. V.; Filatov, S. K.; Cherepansky, P. N.","The crystal structure of alumoklyuchevskite, K3Cu3AlO2(SO4)4 Kamchatka Peninsula, Russia, 1975-1976","Geology of Ore Deposits","2009","51","","656","662","10.1134/S1075701509070149","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9016940","5.8882","","6.8408","","8.9334","","90","","104.798","","90","","347.902","","","","","","","","8900000","","","","Synthetic","3","I 1 2 1","I 2y","5","","","Portlandite","- Ca H2 O2 -","- Ca H2 O2 -","- Ca8 H16 O16 -","8","2","","Iizuka, R.; Yagi, T.; Komatsu, K.; Gotou, H.; Tsuchiya, T.; Kusaba, K.; Kagi, H.","Crystal structure of the high-pressure phase of calcium hydroxide, portlandite: In situ powder and single crystal X-ray diffraction study Note: P = 8.9 GPa","American Mineralogist","2013","98","","1421","1428","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:52",""
"9017209","12.035","","6.9294","","12.6705","","90","","90.266","","90","","1056.65","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca2 H2 O9 S2 -","- Ca2 H2 O9 S2 -","- Ca12 H12 O54 S12 -","6","1.5","","Ballirano, P.; Maras, A.; Meloni, S.; Caminiti, R.","The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate","European Journal of Mineralogy","2001","13","","985","993","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017373","12.0275","","6.9312","","12.6919","","90","","90.18","","90","","1058.06","","","","","","","","","","","","Synthetic","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca2 H2 O9 S2 -","- Ca2 H2 O9 S2 -","- Ca12 H12 O54 S12 -","6","1.5","","Abriel, W.; Nesper, R.","Bestimmung der Kristallstruktur von CaSO4(H2O)0.5 mit Rontgenbeugungsmethoden und mit Potentialprofil-Rechnungen","Zeitschrift fur Kristallographie","1993","205","","99","113","","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:48",""
"9017406","12.01917","","6.93028","","12.66972","","90","","90.2348","","90","","1055.33","","","","","","","","","","","","Synthetic","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca2 H2 O9 S2 -","- Ca2 H2 O9 S2 -","- Ca12 H12 O54 S12 -","6","1.5","","Bezou, C.; Christensen, A. N.; Cox, D.; Lehmann, M.; Nonat, A.","Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O Note: CaSO4*0.5H2O","Comptes Rendus de l'Academie des Sciences Paris","1991","312","","43","48","","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:48",""
"9017508","12.0317","","6.9272","","12.6711","","90","","90.27","","90","","1056.07","","","","","","","","","","","","Maurienne, France","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca2 H2 O9 S2 -","- Ca2 H2 O9 S2 -","- Ca12 H12 O54 S12 -","6","1.5","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Sample: SH1, X-ray diffraction","Journal of Solid State Chemistry","1995","117","","165","176","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017510","11.9845","","6.9292","","12.7505","","90","","90","","90","","1058.84","","","","","","","","","","","","Maurienne, France","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca3 H3.6 O13.8 S3 -","- Ca3 H3.6 O13.8 S3 -","- Ca12 H14.4 O55.2 S12 -","4","1","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Sample: SH2, X-ray diffraction","Journal of Solid State Chemistry","1995","117","","165","176","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017628","24.576","","7.754","","24.641","","90","","90.19","","90","","4695.62","","","","100","","","","","","","","Marke Valley mine, Liskeard District, Cornwall, UK","5","I 1 2 1","I 2y","5","","","Liskeardite","- Al14.582 As9 Fe1.418 H97.24 O94.12 -","- Al14.582 As9 Fe1.418 H97.24 O94.12 -","- Al29.164 As18 Fe2.836 H194.48 O188.24 -","2","0.5","","Grey, I. E.; Mumme, W. G.; Macrae, C. M.; Caradoc-Davies T; Price, J. R.; Rumsey, M. S.; Mills, S. J.","Chiral edge-shared octahedral chains in liskeardite, [(Al,Fe)32(AsO4)18(OH)42(H2O)22] *52H2O, an open framework mineral with a pharmacoalumite-related structure Note: T = 100 K","Mineralogical Magazine","2013","77","","3125","3135","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""