# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-11T17:29:27+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'I 1 a 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
"1001602","10.819","0.001","19.515","0.003","9.609","0.001","90","","97.74","0.01","90","","2010.3","","","","","","","","","","","","","3","I 1 a 1","I -2ya","9","","Molybdenum(III) catena-phosphate","","- Mo O9 P3 -","- Mo O9 P3 -","- Mo12 O108 P36 -","12","3","","Watson, I M; Borel, M M; Chardon, J; Leclaire, A","Structure of the trivalent molybdenum metaphosphate Mo(PO~3~)~3~","Journal of Solid State Chemistry","1994","111","","253","256","10.1006/jssc.1994.1225","","","","","","0.024","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008269","13.197","","6.403","","6.489","","90","","93.23","","90","","547.5","","","","","","","","","","","","","3","I 1 a 1","I -2ya","9","","Magnesium nickel hydride (2/1/4)","","- H4 Mg2 Ni -","- H4.0002 Mg2 Ni -","- H32.0016 Mg16 Ni8 -","8","2","","Soubeyroux, J L; Fruchart, D; Mikou, A; Pezat, M; Darriet, B","Etude structurale du systeme Mg~2~Ni-H~2~ III- la variete monoclinique de Mg~2~ Ni H~4~","Materials Research Bulletin","1984","19","","1119","1128","10.1016/0025-5408(84)90061-8","","","","","","0.098","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1503713","19.979","0.005","9.253","0.002","24.348","0.008","90","","111.914","0.005","90","","4176","2","293","2","293","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C24 H19 Br N2 O2 -","- C24 H19 Br N2 O2 -","- C192 H152 Br8 N16 O16 -","8","2","","Kim, Yongju; Kim, Jonghoon; Park, Seung Bum","Regioselective synthesis of tetrasubstituted pyrroles by 1,3-dipolar cycloaddition and spontaneous decarboxylation.","Organic letters","2009","11","1","17","20","10.1021/ol8022193","","","0.71073","MoKα","","0.1664","0.0643","","","0.1482","0.1643","","","","","","0.669","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1505978","29.974","0.005","7.5925","0.0011","32.831","0.007","90","","115.893","0.002","90","","6722","2","173","2","173","2","","","","","","","synthesized","6","I 1 a 1","I -2ya","9","bisimidazolepyridinecudimer","","","- C70 H73 Cl2 Cu N13 O12 -","- C66 H68.5 Cl2 Cu N12.5 O12 -","- C264 H274 Cl8 Cu4 N50 O48 -","4","1","","Plante, Jeffrey P.; Glass, Timothy E.","Shape-selective fluorescent sensing ensemble using a tweezer-type metalloreceptor.","Organic letters","2006","8","10","2163","2166","10.1021/ol060641k","","x-ray","0.71073","MoKα","","0.0693","0.0578","","","0.1681","0.1762","","","","","","1.069","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1511326","6.1662","","12.109","","7.0311","","90","","113.88","","90","","480.046","","","","","","","","","","","","","3","I 1 a 1","I -2ya","9","","Tl (B Se (Se2))","","- B Se3 Tl -","- B Se3 Tl -","- B4 Se12 Tl4 -","4","1","","Hamann, W.; Krebs, B.; Lindemann, A.; Kueper, J.; Koester, C.; Kuchinke, J.","Syntheses, crystal structures, and properties of the three novel perselenoborates Rb B Se3, Cs B Se3 and Tl B Se3 with polymeric chain anions","Journal of Solid State Chemistry","2001","157","","206","212","10.1006/jssc.2000.9076","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1528889","6.174","","10.75","","11.852","","90","","90.51","","90","","786.592","","","","","","","","","","","","","3","I 1 a 1","I -2ya","9","","Na3 Fe O3","","- Fe Na3 O3 -","- Fe Na3 O3 -","- Fe8 Na24 O24 -","8","2","","Sofin, M.; Jansen, M.","Synthesis, crystal structure and magnetic properties of beta-Na3 Fe O3","Solid State Sciences","2006","8","","19","23","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1529118","9.173","","14.986","","17.505","","90","","92.94","","90","","2403.19","","","","","","","","","","","","","5","I 1 a 1","I -2ya","9","","(N H4)2 ((Mo Cl)6 Cl8) (H2 O)","","- Cl14 H10 Mo6 N2 O -","- Cl14 H10 Mo6 N2 O -","- Cl56 H40 Mo24 N8 O4 -","4","1","","Flemstroem, A.; Hirsch, T.K.; Lidin, S.; Eriksson, L.","The structures of X2 ((Mo6 Cl8) Cl6) * n(H2 O), X= N H4, K, Rb, Cs","Solid State Sciences","2004","6","","509","517","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1529119","9.14","","14.852","","17.445","","90","","93.48","","90","","2363.75","","","","","","","","","","","","","5","I 1 a 1","I -2ya","9","","K2 ((Mo Cl)6 Cl8) (H2 O)","","- Cl14 H2 K2 Mo6 O -","- Cl14 H2 K2 Mo6 O -","- Cl56 H8 K8 Mo24 O4 -","4","1","","Flemstroem, A.; Hirsch, T.K.; Eriksson, L.; Lidin, S.","The structures of X2 ((Mo6 Cl8) Cl6) * n(H2 O), X = N H4, K, Rb, Cs","Solid State Sciences","2004","6","","509","517","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1529120","9.215","","14.941","","17.532","","90","","92.7","","90","","2411.15","","","","","","","","","","","","","5","I 1 a 1","I -2ya","9","","Rb2 ((Mo Cl)6 Cl8) (H2 O)","","- Cl14 H2 Mo6 O Rb2 -","- Cl14 H2 Mo6 O Rb2 -","- Cl56 H8 Mo24 O4 Rb8 -","4","1","","Flemstroem, A.; Lidin, S.; Hirsch, T.K.; Eriksson, L.","The structures of X2 ((Mo6 Cl8) Cl6) * n(H2 O), X = N H4, K, Rb, Cs","Solid State Sciences","2004","6","","509","517","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530892","9.281","","9.361","","7.183","","90","","92.48","","90","","623.471","","","","","","","","","","","","","4","I 1 a 1","I -2ya","9","","Ba2 W O3 F4","","- Ba2 F4 O3 W -","- Ba2 F4 O3 W -","- Ba8 F16 O12 W4 -","4","1","","Torardi, C.C.; Brixner, L.H.","Structure and luminescence of Ba2 W O3 F4","Materials Research Bulletin","1985","20","","137","145","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533048","9.645","","31.659","","11.914","","90","","108.26","","90","","3454.76","","","","","","","","","","","","","5","I 1 a 1","I -2ya","9","","Mg2 (P O4) (F0.61 (O H)0.39)","","- F0.61 H0.39 Mg2 O4.39 P -","- F0.61 Mg2 O4.39 P -","- F24.4 Mg80 O175.6 P40 -","40","10","","Ren Liudong; Grew, E.S.; Xiong Ming; Ma Zhesheng","Wagnerite-Ma5bc, a new polytype of Mg2 (P O4) (F, OH), from granulite-facies paragneiss, Larsemann Hills, Prydz Bay, East Antarctica","Canadian Mineralogist","2003","41","","393","411","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536763","9.367","","6.344","","10.544","","90","","98","","90","","620.472","","","","","","","","","","","","","3","I 1 a 1","I -2ya","9","","Cr (P O3)3","","- Cr O9 P3 -","- Cr O9 P3 -","- Cr4 O36 P12 -","4","1","","Yakubovich, O.V.; Dimitrova, O.V.; Savina, G.V.","Synthesis and crystal structure of chromium polyphosphate Cr (P O3)3","Kristallografiya","1991","36","","486","489","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1537606","12.006","","16.809","","18.685","","90","","95.519","","90","","3753.32","","","","","","","","","","","","","4","I 1 a 1","I -2ya","9","","K8 (Ta6 O19) (H2 O)16","","- H32 K8 O35 Ta6 -","- K8 O35 Ta6 -","- K32 O140 Ta24 -","4","1","","Hartl, H.; Pickhard, F.","Die Kristallstrukturen von K8 Ta6 O19 . 16(H2 O) und K7 Na Ta6 O19 . 14(H2 O)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1997","623","","1311","1316","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1543709","21.5603","0.0002","26.1169","0.0002","22.7679","0.0002","90","","111.375","0.001","90","","11938.5","0.2","150","2","150","2","","","","","","","","7","I 1 a 1","I -2ya","9","","[P2(IPr)2Br]2[SnBr6]*THF","","- C112 H152 Br8 N8 O P4 Sn -","- C112 H152 Br8 N8 O P4 Sn -","- C448 H608 Br32 N32 O4 P16 Sn4 -","4","1","","Waters, Jordan; Everitt, Thomas; Myers, William; Goicoechea, Jose M.","N-heterocyclic carbene induced reductive coupling of phosphorus tribromide. Isolation of a bromine bridged P‒P bond and its subsequent reactivity.","Chem. Sci.","2016","","","","","10.1039/C6SC02343F","","","1.54178","CuKα","","0.0303","0.0298","","","0.0838","0.0844","","","","","","1.045","","","","has coordinates","184564","2020-10-21","18:00:00",""
"1546991","19.785","0.008","10.825","0.002","18.145","0.005","90","","107.375","0.008","90","","3708.8","1.9","150","2","150","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C41 H47 Cl N2 Pd -","- C41 H47 Cl N2 Pd -","- C164 H188 Cl4 N8 Pd4 -","4","1","","Zhong, Shuhuang; Tan, Yingxin; Zhong, Liu; Gao, Jie; Liao, Heng; Jiang, Long; Gao, Haiyang; Wu, Qing","Precision Synthesis of Ethylene and Polar Monomer Copolymers by Palladium-Catalyzed Living Coordination Copolymerization","Macromolecules","2017","50","15","5661","","10.1021/acs.macromol.7b01132","","x-ray","0.71073","MoKα","","0.0752","0.0471","","","0.0906","0.1028","","","","","","0.948","","","","has coordinates","200488","2020-10-21","18:00:00",""
"1548638","15.186","0.002","13.4178","0.0013","17.1643","0.0016","90","","112.449","0.0014","90","","3232.4","0.6","100","0.5","100","2","","","","","","","","6","I 1 a 1","I -2ya","9","neivf10","","","- C30.71 H44.57 Br1.14 Fe N2 O2.86 -","- C30.712 H44.568 Br1.144 Fe N2 O2.856 -","- C122.848 H178.272 Br4.576 Fe4 N8 O11.424 -","4","1","","Fleischauer, Valerie E.; Muñoz Iii, Salvador B; Neate, Peter G. N.; Brennessel, William W.; Neidig, Michael L.","NHC and nucleophile chelation effects on reactive iron(ii) species in alkyl-alkyl cross-coupling.","Chemical science","2018","9","7","1878","1891","10.1039/c7sc04750a","","","0.71073","MoKα","","0.0822","0.0512","","","0.1039","0.1148","","","","","","1.005","","","","has coordinates,has disorder","228785","2020-10-21","18:00:00",""
"1550883","18.217","0.003","7.6976","0.0008","20.1851","0.0017","90","","98.631","0.011","90","","2798.4","0.6","293","2","293","2","","","","","","","","7","I 1 a 1","I -2ya","9","","Carbon nanotube-ruthenium hybrids towards mild oxidation of sulfides to sulfones: Efficient synthesis of sulfonyl compounds with potential biological aplications.","","- C32 H29 B F2 N2 O S2 -","- C32 H29 B F2 N2 O S2 -","- C128 H116 B4 F8 N8 O4 S8 -","4","1","","Almeida, Renata G.; Carvalho, Renato; Nunes, Mateus P.; Gomes, Roberto; Pedrosa, Leandro; Simone, Carlos; Elumalai, Gopi; Geertsen, Valerie; Gravel, Edmond; Doris, Eric; da Silva Júnior, Eufrânio N.","Carbon nanotube-ruthenium hybrid towards mild oxidation of sulfides to sulfones: Efficient synthesis of diverse sulfonyl compounds","Catalysis Science & Technology","2019","","","","","10.1039/C9CY00384C","","x-ray","0.71073","MoKα","","0.1333","0.0736","","","0.1863","0.2429","","","","","","1.013","","","","has coordinates","301780","2025-08-18","21:43:23",""
"1553205","11.4861","0.0004","14.0594","0.0004","13.486","0.0004","90","","111.393","0.004","90","","2027.77","0.12","293","2","293","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C22 H20 Cl N O2 S -","- C22 H20 Cl N O2 S -","- C88 H80 Cl4 N4 O8 S4 -","4","1","","Prabagar, B.; Nayak, Sanatan; Mallick, Rajendra K.; Prasad, Rangu; Sahoo, Akhila K.","Triphenylphosphine promoted regio and stereoselective α-halogenation of ynamides","Organic Chemistry Frontiers","2016","3","1","110","","10.1039/C5QO00345H","","","1.54184","CuKα","","0.0533","0.053","","","0.1449","0.1455","","","","","","1.075","","","","has coordinates","301780","2025-08-18","21:43:29",""
"1553248","9.8846","0.0004","9.7683","0.0003","15.0513","0.0006","90","","97.453","0.004","90","","1441.01","0.09","150","","150","","","","","","","","synthetic","4","I 1 a 1","I -2ya","9","","","","- C17 H17 N O3 -","- C17 H17 N O3 -","- C68 H68 N4 O12 -","4","1","","Smith, Catherine J.; Mansfield, Steven J.; Anderson, Edward A.; Burton, Jonathan W.","Four Step Total Synthesis of an H3Receptor Antagonist Using Only Tools Found in a Typical Teaching Laboratory","Journal of Chemical Education","2018","96","1","137","","10.1021/acs.jchemed.7b00982","","","1.54184","CuKα","","0.026","0.0257","","0.0689","0.0684","0.0689","","","","","","1.0035","","","","has coordinates,has disorder","301780","2025-08-18","21:43:29",""
"1554519","8.3257","0.0007","15.1988","0.0012","16.3404","0.0013","90","","95.005","0.004","90","","2059.8","0.3","303","2","303","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C23 H21 N O3 S -","- C23 H21 N O3 S -","- C92 H84 N4 O12 S4 -","4","1","","Zhu, Tong-Hao; Zhang, Xiao-Chen; Zhao, Kai; Loh, Teck-Peng","Cu(OTf)2-mediated C(sp2)–H arylsulfonylation of enamides via the insertion of sulfur dioxide","Organic Chemistry Frontiers","2019","6","1","94","","10.1039/C8QO01144C","","","0.71073","MoKα","","0.0487","0.045","","","0.131","0.1373","","","","","","0.898","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1557655","20.62","0.003","32.856","0.004","25.081","0.004","90","","104.923","0.01","90","","16419","4","120","","120","","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C58 H80 Fe3 Li3 Lu O7 -","- C58 H80 Fe3 Li3 Lu O7 -","- C696 H960 Fe36 Li36 Lu12 O84 -","12","3","","Latendresse, Trevor P.; Vieru, Veacheslav; Upadhyay, Apoorva; Bhuvanesh, Nattamai S.; Chibotaru, Liviu F.; Nippe, Michael","Trends in trigonal prismatic Ln-[1]ferrocenophane complexes and discovery of a Ho3+ single-molecule magnet","Chemical Science","2020","11","15","3936","3951","10.1039/D0SC01197E","","","0.71073","MoKα","","0.1014","0.0876","","","0.2237","0.2475","","","","","","1.024","","","","has coordinates","257384","2020-10-21","18:00:00",""
"1557664","7.1663","0.0005","9.8589","0.0005","9.865","0.0006","90","","100.286","0.007","90","","685.78","0.07","100","0.1","100","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C7 H7 B O3 -","- C7 H7 B O3 -","- C28 H28 B4 O12 -","4","1","","Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun","The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.9b11943","","x-ray","1.54184","CuKα","","0.0605","0.0563","","","0.1491","0.1554","","","","","","1.043","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1558604","7.003","0.003","41.213","0.011","7.062","0.002","90","","101.47","0.03","90","","1997.5","1.2","","","293","","","","","","","","","5","I 1 a 1","I -2ya","9","N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate","","","- C14 H24 N10 O6 S -","- C14 N10 O6 S -","- C56 N40 O24 S4 -","4","1","","Dahl, Tor","Crystal Structure of N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate. The Tautomerism of N(6)-Substituted Adeninium Ions Elucidated by Molecular-Packing Analysis","Acta Chemica Scandinavica","1993","47","","38","42","10.3891/acta.chem.scand.47-0038","","x-ray","1.5418","CuKα","","","0.054","","","0.069","","","","","","","","","","","has coordinates","276143","2022-06-22","06:24:16",""
"1558680","15.642","0.005","17.335","0.003","18.046","0.003","90","","98.641","0.005","90","","4837.7","1.9","150","","150","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C30 H28 O2 S -","- C30 H28 O2 S -","- C240 H224 O16 S8 -","8","2","","Aitchison, Catherine M.; Sachs, Michael; Little, Marc; Wilbraham, Liam; Brownbill, Nick J.; Kane, Chris; Blanc, Frédéric; Zwijnenburg, Martijn; Durrant, James; Sprick, Reiner Sebastian; Cooper, Andrew","Structure-activity relationships in well-defined conjugated oligomer photocatalysts for hydrogen production from water","Chemical Science","2020","","","","","10.1039/D0SC02675A","","x-ray","0.71073","MoKα","","0.1178","0.0883","","","0.1966","0.2131","","","","","","1.046","","","","has coordinates","301780","2025-08-18","21:43:39",""
"1561812","13.5597","0.0003","18.3476","0.0004","7.5551","0.0001","90","","93.836","0.001","90","","1875.41","0.06","298","","298","","","","","","","","","5","I 1 a 1","I -2ya","9","Cu(Py)2[Fe(CN)5NO]","","","- C15 Cu Fe N8 O -","- C15 Cu Fe N8 O -","- C60 Cu4 Fe4 N32 O4 -","4","1","","Osiry, H.; Cano, A.; Lemus-Santana, A.A.; Rodríguez, A.; Carbonio, R.E.; Reguera, E.","Intercalation of organic molecules in 2D copper (II) nitroprusside: Intermolecular interactions and magnetic properties","Journal of Solid State Chemistry","2015","230","","374","380","10.1016/j.jssc.2015.07.042","powder diffraction","","1.5406","CuKα","","","","","","","","","9.7632","1.557","","","","","","","has coordinates","264195","2021-04-15","08:32:53",""
"1562415","5.968","0.003","7.371","0.003","24.21","0.005","90","","94.51","0.02","90","","1061.7","0.7","293","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","","Methyl 4-(2-thienyl)benzoate","","- C12 H10 O2 S -","- C12 H10 O2 S -","- C48 H40 O8 S4 -","4","1","","Fucci, Rosa; Vande Velde, Christophe M. L.","Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.","Faraday discussions","2021","231","0","97","111","10.1039/d1fd00026h","","","1.54187","CuKα","","0.0432","0.0419","","","0.1232","0.1251","","","","","","1.079","","","","has coordinates,has disorder","301787","2025-08-18","22:19:34",""
"1563314","8.495","0.0007","5.4887","0.0004","24.023","0.002","90","","98.001","0.009","90","","1109.21","0.15","200","2","200","2","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C14 H12 F2 -","- C14 H12 F2 -","- C56 H48 F8 -","4","1","","Winterson, Bethan; Rennigholtz, Tim; Wirth, Thomas","Flow electrochemistry: a safe tool for fluorine chemistry","Chemical Science","2021","","","","","10.1039/D1SC02123K","","","1.54184","CuKα","","0.0871","0.0772","","","0.2231","0.2388","","","","","","1.091","","","","has coordinates","266371","2021-06-11","01:00:10",""
"1565260","7.6253","0.0003","23.219","0.0009","11.6962","0.0004","90","","96.025","0.003","90","","2059.39","0.13","143","2","143","2","","","","","","","","6","I 1 a 1","I -2ya","9","AB111","","","- C13 H20 Ag2 N6 O6 S2 -","- C13 H20 Ag2 N6 O6 S2 -","- C52 H80 Ag8 N24 O24 S8 -","4","1","","Beheshti, Azizolla; Panahi, Fatemeh; Soleymani-Babadi, Susan; Mayer, Peter; Lipkowski, Janusz; Motamedi, Hossein; Samiee, Sepideh","Rational synthesis, structural characterization, theoretical studies, antibacterial activity and selective dye absorption of new silver coordination polymers generated from a flexible bis (imidazole-2-thione) ligand","Inorganica Chimica Acta","2020","504","","119406","","10.1016/j.ica.2019.119406","","","0.71073","MoKα","","0.0299","0.0262","","","0.0535","0.0567","","","","","","1.053","","","","has coordinates","270689","2021-11-16","10:43:32",""
"1567477","6.2917","0.0004","16.636","0.001","9.166","0.0007","90","","102.361","0.008","90","","937.15","0.11","145","","145","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C8 H8 F6 O2 -","- C8 H8 F6 O2 -","- C32 H32 F24 O8 -","4","1","","Delamare, Aline; Naulet, Guillaume; Kauffmann, Brice; Guichard, Gilles; Compain, Guillaume","Hexafluoroisobutylation of enolates through a tandem elimination/allylic shift/hydrofluorination reaction","Chemical Science","2022","13","33","9507","9514","10.1039/D2SC02871A","","x-ray","1.54184","CuKα","","0.0553","0.0552","","","0.1525","0.1527","","","","","","1.12","","","","has coordinates","277657","2022-09-06","09:56:24",""
"1567925","17.5622","0.0003","9.4099","0.0001","16.2878","0.0003","90","","108.821","0.002","90","","2547.78","0.08","99.99","0.11","99.99","0.11","","","","","","","","6","I 1 a 1","I -2ya","9","","5-Ce","","- C23 H34 Ce F3 O4 S -","- C23 H34 Ce F3 O4 S -","- C92 H136 Ce4 F12 O16 S4 -","4","1","","Kynman, Amy E.; Elghanayan, Luca; Desnoyer, Addison; Yang, Yan; Severy, Laurent; Di Giuseppe, Andrea; Tilley, T. Don; Maron, Laurent; Arnold, Polly Louise","Controlled monodefluorination and alkylation of C(sp3)-F Bonds by Lanthanide Photocatalysts: Importance of Metal – Ligand Cooperativity","Chemical Science","2022","","","","","10.1039/D2SC04192H","","x-ray","0.71073","MoKα","","0.0432","0.0413","","","0.1179","0.12","","","","","","0.928","","","","has coordinates","279121","2022-11-08","23:13:21",""
"1567966","9.6781","0.0001","11.1154","0.0001","14.2033","0.0002","90","","103.627","0.001","90","","1484.92","0.03","123.01","0.1","123.01","0.1","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C17 H19 F2 N O -","- C17 H19 F2 N O -","- C68 H76 F8 N4 O4 -","4","1","","Yakubov, Shahboz; Stockerl, Willibald J.; Tian, Xianhai; Shahin, Ahmed; Mandigma, Mark John P.; Gschwind, Ruth M.; Barham, Joshua P.","Benzoates as photosensitization catalysts and auxiliaries in efficient, practical, light-powered direct C(sp3)–H fluorinations","Chemical Science","2022","","","","","10.1039/D2SC05735B","","x-ray","1.54184","CuKα","","0.0378","0.0364","","","0.0949","0.0962","","","","","","1.038","","","","has coordinates","279236","2022-11-11","23:14:54",""
"1569478","4.4961","0.0001","23.1804","0.0004","14.3978","0.0003","90","","98.812","0.001","90","","1482.85","0.05","150","2","150","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C15 H9 N3 O -","- C15 H9 N3 O -","- C60 H36 N12 O4 -","4","1","","Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Kovrizhina, Anastasia R.; Sukhikh, Taisiya S.; Sadykov, Evgeniy H.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Khlebnikov, Andrei I.; Potapov, Andrei S.","Experimental and Computational Investigation of the Oxime Bond Stereochemistry in c-Jun N-terminal Kinase 3 Inhibitors 11H-Indeno[1,2-b]quinoxalin-11-one Oxime and Tryptanthrin-6-oxime","Pharmaceutics","2023","15","7","1802","","10.3390/pharmaceutics15071802","","","1.54178","CuKα","","0.0379","0.0368","","","0.1053","0.1062","","","","","","1.061","","","","has coordinates","285042","2023-07-06","10:45:52",""
"1570011","14.056499","0.000014","14.319201","0.000014","17.2059","0.000017","90","","95.848","0.003","90","","3445.14","0.019","100","","100","","","","100","","","","synthesis","7","I 1 a 1","I -2ya","9","meta-CF3 Pd(II) catalyst bistriflimide","2-(5-(trifluoromethyl)pyridin-2-yl)benzo[d]oxazole palladium(II)bis(bistriflimide)bis(acetonitrile)","","- C21 H13 F15 N6 O9 Pd S4 -","- C21 H13 F15 N6 O9 Pd S4 -","- C84 H52 F60 N24 O36 Pd4 S16 -","4","1","","Blair, Matthew N.; Murray-Williams, Meadhbh; Maguire, Calum; Brown, Clare L.; Cao, Qun; Chai, Hongxin; Li, Yitong; O'Hagan, Róisín L.; Dingwall, Paul; Manesiotis, Panagiotis; Lyall, Catherine L.; Lowe, John P.; Hintermair, Ulrich; Knipe, Peter C.; Muldoon, Mark J.","Enhancing the performance for palladium catalysed tert-butyl hydroperoxide-mediated Wacker-type oxidation of alkenes","Catalysis Science & Technology","2023","13","21","6224","6232","10.1039/D3CY01046E","","","0.71073","MoKα","","0.0561","0.0543","","0.132","0.1304","0.132","","","","","","1.0254","","","","has coordinates","287290","2023-11-06","06:17:44",""
"1573798","9.7705","0.0002","13.1781","0.0003","14.487","0.0004","90","","103.85","0.002","90","","1811.07","0.08","271.8","0.9","271.8","0.9","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C21 H19 F2 N O2 -","- C21 H19 F2 N O2 -","- C84 H76 F8 N4 O8 -","4","1","","Hu, Yue-Hong; Chen, Yu-Ting; He, Zhi-Juan; Gan, Zhang-Yan; Zhang, Ling-Hui; Xi, Wen-Jie; Li, Baosheng; Zhang, Fu-Min","One-pot Nazarov cyclization/oxidative 1,2-carbon rearrangement/Ritter reaction to access 5-quaternary-4-amidocyclopent-2-enones and 2-quaternary-3-amidoindanones.","Chemical communications (Cambridge, England)","2025","61","18","3720","3723","10.1039/d4cc06597b","","x-ray","1.54184","CuKα","","0.0406","0.0372","","","0.1048","0.1082","","","","","","1.103","","","","has coordinates","298065","2025-03-04","18:45:29",""
"1575208","22.70041","0.00019","22.5404","0.0003","26.0053","0.0003","90","","111.315","0.0012","90","","12396.1","0.3","140","0.1","140","0.1","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C122 H186 Cl3 K3 N6 O7 U2 -","- C122 H186 Cl3 K3 N6 O7 U2 -","- C488 H744 Cl12 K12 N24 O28 U8 -","4","1","","Pang, Yue; Rajeshkumar, Thayalan; Scopelliti, Rosario; Maron, Laurent; Mazzanti, Marinella","C-C bond cleavage and carbonylation enabled by an NNN-pincer uranium scaffold <i>via</i> metal-arene interaction.","Chemical science","2025","16","35","16101","16109","10.1039/d5sc04248h","","x-ray","1.54184","CuKα","","0.0528","0.0478","","","0.1233","0.1269","","","","","","1.017","","","","has coordinates,has disorder","302537","2025-10-06","07:56:15",""
"1575387","7.8475","0.0003","14.3845","0.0006","16.1929","0.0006","90","","100.385","0.004","90","","1797.95","0.12","297.98","0.1","297.98","0.1","","","","","","","","6","I 1 a 1","I -2ya","9","","[SAPD]PbI3","","- C12 H11 I3 N2 O Pb -","- C12 H11 I3 N2 O Pb -","- C48 H44 I12 N8 O4 Pb4 -","4","1","","Xu, Zhe-Kun; Wang, Zhong-Xia","A low-dimensional ferrocenium lead-iodide perovskite ferroelastic with a narrow band gap.","Chemical communications (Cambridge, England)","2025","61","81","15810","15813","10.1039/d5cc03384e","","x-ray","0.71073","MoKα","","0.0358","0.0293","","","0.0729","0.0746","","","","","","1.035","","","","has coordinates","303527","2025-11-29","17:38:47",""
"1575388","7.8102","0.0002","14.2865","0.0004","16.1155","0.0004","90","","100.552","0.002","90","","1767.77","0.08","172.91","0.16","172.91","0.16","","","","","","","","6","I 1 a 1","I -2ya","9","","[SAPD]PbI3","","- C12 H11 I3 N2 O Pb -","- C12 H11 I3 N2 O Pb -","- C48 H44 I12 N8 O4 Pb4 -","4","1","","Xu, Zhe-Kun; Wang, Zhong-Xia","A low-dimensional ferrocenium lead-iodide perovskite ferroelastic with a narrow band gap.","Chemical communications (Cambridge, England)","2025","61","81","15810","15813","10.1039/d5cc03384e","","x-ray","0.71073","MoKα","","0.0335","0.0323","","","0.0861","0.0868","","","","","","1.062","","","","has coordinates","303527","2025-11-29","17:38:47",""
"2000704","12.058","0.004","7.791","0.001","17.006","0.003","90","","91.74","0.03","90","","1596.9","0.6","","","","","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C16 H20 N O3 P -","- C16 H20 N O3 P -","- C64 H80 N4 O12 P4 -","4","1","HA0081","Bartczak, T. J.; Wolf, W. M.; Stoeckli-Evans, H.","Structure of <i>r</i>-5-cyano-5-methyl-<i>t</i>-4-methyl-<i>t</i>-7-oxo-7-phenyl-8-oxa-7-phosphabicyclo[4.3.0]non-2-ene monohydrate","Acta Crystallographica Section C","1992","48","8","1502","1504","10.1107/S0108270191014440","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","301791","2025-08-18","23:14:59",""
"2001233","10.851","0.002","14.057","0.002","11.35","0.002","90","","114.8","0.01","90","","1571.6","0.5","253","","253","","","","","","","","","4","I 1 a 1","I -2ya","9","","1,3,5-triisopropyl-2-nitrobenzene","","- C15 H23 N O2 -","- C15 H23 N O2 -","- C60 H92 N4 O8 -","4","1","SH1053","De Ridder, D. J. A.; Schenk, H.; Döpp, D.","Structure of 1,3,5-triisopropyl-2-nitrobenzene","Acta Crystallographica Section C","1993","49","11","1970","1971","10.1107/S0108270193004913","","","1.5418","CuKα","","0.074","0.074","","0.096","0.096","","","","0.284","0.284","0.284","","","","","has coordinates","198721","2020-10-21","18:00:00",""
"2004016","10.817","0.005","12.62","0.004","11.502","0.004","90","","91.44","0.02","90","","1569.6","1","293","","293","","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C19 H20 O2 -","- C19 H20 O2 -","- C76 H80 O8 -","4","1","KA1116","Judas, N.; Kaitner, B.; Mestrovic, E.","3,3-Dibenzylpentane-2,4-dione, C~19~H~20~O~2~","Acta Crystallographica Section C","1995","51","10","2123","2125","10.1107/S0108270195004690","","","0.7093","MolybdenumKα","","","0.032","","","0.043","","","","","1.06","1.06","","","","","has coordinates","301791","2025-08-18","23:15:25",""
"2004921","7.3684","0.0009","22.641","0.003","10.479","0.002","90","","110.44","0.01","90","","1638.1","0.4","293","","293","","","","","","","","","4","I 1 a 1","I -2ya","9","","Diaqua 5,6-benzo-4,7-dioxa-1,10,13-triazacyclopentadecane-2,9-dione","","- C14 H23 N3 O6 -","- C14 H23 N3 O6 -","- C56 H92 N12 O24 -","4","1","PA1212","","Structure-Based Rationalization of the Ionophore Character of Lead-Selective Amide‒Ether‒Amine-Containing Macrocycles: 2,3-Benzo-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione and 2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione‒Water (1/2)","Acta Crystallographica C","1996","52","","1232","1236","10.1107/S0108270195015198","","","1.5418","CuKα","","0.05","0.041","","0.052","0.045","","","","1.191","1.128","1.128","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2008298","7.506","0.001","29.143","0.002","9.832","0.001","90","","99.04","0.01","90","","2124","0.4","130","","130","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C24 H16 N2 O8 -","- C24 H16 N2 O8 -","- C96 H64 N8 O32 -","4","1","SK1240","Meetsma, Auke; Keller, Erik; Feringa, Ben L.","(±)-6,6'-Dinitro-1,1'-binaphthyl 2,2'-diacetate","Acta Crystallographica Section C","1999","55","3","450","452","10.1107/S0108270198013109","","","0.71073","MoKα","","0.0371","0.0321","","","","0.0825","","","","","","1.041","","","","has coordinates","301791","2025-08-18","23:15:32",""
"2011145","7.146","0.002","19.751","0.004","7.408","0.001","90","","106.12","0.02","90","","1004.5","0.4","294","2","294","2","","","","","","","","4","I 1 a 1","I -2ya","9","","7-Chloro-3,6-dimethyl-1H-indene-2-carbaldehyde","","- C12 H11 Cl O -","- C12 H11 Cl O -","- C48 H44 Cl4 O4 -","4","1","NA1467","Pani, Marcella; Mugnoli, Angelo; Sottofattori, Enzo","7-Chloro-3,6-dimethyl-1<i>H</i>-indene-2-carbaldehyde","Acta Crystallographica Section C","2000","56","7","840","842","10.1107/S010827010000442X","","","0.7107","MoKα","","0.0407","0.0382","","","","0.0951","","","","","","1.071","","","","has coordinates","301798","2025-08-19","06:41:47",""
"2011827","7.6113","0.0005","11.6304","0.0007","8.2286","0.0005","90","","94.05","0.002","90","","726.6","0.08","150","2","150","2","","","","","","","","4","I 1 a 1","I -2ya","9","","2-Methyl-4-nitroaniline","","- C7 H8 N2 O2 -","- C7 H8 N2 O2 -","- C28 H32 N8 O8 -","4","1","SK1442","Ferguson, George; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.","Hydrogen bonding in <i>C</i>-methylated nitroanilines: the three-dimensional framework structure of 2-methyl-4-nitroaniline","Acta Crystallographica Section C","2001","57","3","315","316","10.1107/S0108270100019405","","","0.71073","MoKα","","0.056","0.043","","","","0.113","","","","","","0.995","","","","has coordinates,has Fobs","301798","2025-08-19","06:41:48",""
"2018400","4.9308","0.0003","32.364","0.002","5.4922","0.0004","90","","93.654","0.001","90","","874.67","0.1","173","2","173","2","","","","","","","","6","I 1 a 1","I -2ya","9","","2-ammonio-5-chloro-4-methylbenzenesulfonate","","- C7 H8 Cl N O3 S -","- C7 H8 Cl N O3 S -","- C28 H32 Cl4 N4 O12 S4 -","4","1","SK3426","Bekö, Sándor L.; Bats, Jan W.; Schmidt, Martin U.","2-Ammonio-5-chloro-4-methylbenzenesulfonate, its 1-methyl-2-pyrrolidone and dimethyl sulfoxide monosolvates and a corrected structure of 2,2'-(1,4-phenylene)di(4,5-dihydroimidazolium) bis(4-aminobenzenesulfonate) dihydrate","Acta Crystallographica Section C","2012","68","2","o45","o50","10.1107/S0108270111054205","","","0.71073","MoKα","","0.0448","0.0395","","","0.091","0.0932","","","","","","1.047","","","","has coordinates,has Fobs","301798","2025-08-19","06:44:12",""
"2019535","17.1673","0.0012","8.1187","0.0005","23.7393","0.0016","90","","102.045","0.007","90","","3235.8","0.4","99.95","0.13","99.95","0.13","","","","","","","","6","I 1 a 1","I -2ya","9","2-(4-Fluorobenzylsulfanyl)-4-(methoxycarboxymethoxy)-5,6-trimethylenepyrimidine","Methyl 2-({2-[(4-fluorobenzyl)sulfanyl]-6,7-dihydro-5<i>H</i>-cyclopenta[<i>d</i>]pyrimidin-4-yl}oxy)acetate","","- C17 H17 F N2 O3 S -","- C17 H17 F N2 O3 S -","- C136 H136 F8 N16 O24 S8 -","8","2","SF3223","Zhou, Yu-Jun; Lv, Jing; Yu, Kai; Ma, Jian-Ping; Guo, Dian-Shun","Supramolecular structures in three thiouracil derivatives: 5,6-trimethylene-2-sulfanylidene-1,2-dihydropyrimidin-4(3<i>H</i>)-one, 2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4(3<i>H</i>)-one and methyl 2-{[2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-yl]oxy}acetate","Acta Crystallographica Section C","2014","70","4","416","420","10.1107/S2053229614006111","","","0.71073","MoKα","","0.0409","0.0364","","","0.0823","0.0864","","","","","","1.048","","","","has coordinates,has Fobs","301798","2025-08-19","06:44:15",""
"2020195","7.063","","14.234","","8.751","","90","","100.28","","90","","865.657","","","","","","","","","","","","","7","I 1 a 1","I -2ya","9","","Cd Br2 (S C N3 H5) H2 O","","- C H7 Br2 Cd N3 O S -","- C Br2 Cd N3 O S -","- C4 Br8 Cd4 N12 O4 S4 -","4","1","","Nicolo, F.; EL Ghaziri, H.; Chapuis, G.","Structure of dibromo (thiosemicarbazide) cadmium(II) monohydrate.","Acta Crystallographica C (39,1983-)","1988","44","","975","977","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2022767","9.949","0.0004","19.9223","0.0008","10.2378","0.0004","90","","97.616","0.004","90","","2011.3","0.14","120","","120","","","","","","","","local laboratory","4","I 1 a 1","I -2ya","9","","1-(4,5-Dimethoxy-2,3-dinitrophenyl)-2-methylpropyl <i>N</i>-butylcarbamate","","- C17 H25 N3 O8 -","- C17 H25 N3 O8 -","- C68 H100 N12 O32 -","4","1","EX2069","Honda, Takafumi; Ito, Michiko; Yamaguchi, Kazuo; Kasuga, Noriko Chikaraishi; Sato, Hiroyasu","Synthesis and structure of photodegradable 1-(4,5-dimeth-oxy-2,3-di-nitro-phen-yl)-2-methyl-propyl <i>N</i>-butyl-carbamate.","Acta crystallographica. Section E, Crystallographic communications","2023","79","Pt 6","549","551","10.1107/S2056989023004103","","x-ray","0.71073","MoKα","","0.0608","0.0448","","","0.0869","0.0939","","","","","","1.035","","","","has coordinates,has Fobs","285050","2023-07-06","18:17:54",""
"2022770","16.816","0.003","4.7848","0.001","20.123","0.004","90","","105.96","0.03","90","","1556.7","0.6","297","2","297","2","","","","","","","","5","I 1 a 1","I -2ya","9","","2-(Benzylsulfanyl)-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole","","- C17 H17 N3 O S -","- C17 H17 N3 O S -","- C68 H68 N12 O4 S4 -","4","1","","Okmanov, Rasul Ya; Ziyaev, Abdukhakim A.; Abdukarimov, Azimboy Sh; Toshmurodov, Turdibek T.; Kholikov, Tursunali S.","Syntheses, crystal structures and Hirshfeld surface analysis of 2-(benzyl-sulfan-yl)-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole and 2-[(2-chloro-6-fluoro-benz-yl)sulfan-yl]-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole.","Acta crystallographica. Section E, Crystallographic communications","2023","79","Pt 6","552","556","10.1107/S2056989023004164","","","1.54184","CuKα","","0.0337","0.0322","","","0.0869","0.0885","","","","","","1.043","","","","has coordinates,has Fobs","285060","2023-07-06","18:21:21",""
"2101841","7.9781","0.001","18.558","0.003","11.1995","0.0013","90","","101.668","0.009","90","","1623.9","0.4","294","1","294","1","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C20 H18 O3 -","- C20 H18 O3 -","- C80 H72 O12 -","4","1","AB0362","Ferguson, George","Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3)","Acta Crystallographica Section B","1997","53","3","534","543","10.1107/S010876819601405X","","","0.7107","MolybdenumKα","","0.0951","0.0447","","0.0917","0.08","","","","0.968","1.136","1.136","","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:36",""
"2103647","10.398","0.006","8.662","0.002","15.393","0.006","90","","93.06","0.02","90","","1384.4","1","293","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","DL-Lysine complexed with glutaric acid","","","- C11 H22 N2 O6 -","- C11 H22 N2 O6 -","- C44 H88 N8 O24 -","4","1","DE0009","Saraswathi, N. T.; Manoj, N.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of <small>DL</small>- and <small>L</small>-lysine with glutaric acid","Acta Crystallographica Section B","2001","57","3","366","371","10.1107/S010876810100218X","","","1.5418","CuKα","","0.0414","0.0398","","","","0.1517","","","","","","1.301","","","","has coordinates,has Fobs","301802","2025-08-19","10:18:48",""
"2103799","15.197","0.006","9.042","0.003","18.559","0.009","90","","108.02","0.04","90","","2425.1","1.8","293","2","293","2","","","","","","","","6","I 1 a 1","I -2ya","9","","(eta$3!-Allyl)-(N,N'-dimethyl-2-(diphenylphosphanyl)aniline-N,P)-palladium(ii) hexafluorophosphate","","- C23 H25 F6 N P2 Pd -","- C23 H25 F6 N P2 Pd -","- C92 H100 F24 N4 P8 Pd4 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.009","0.0086","","","0.0275","0.0319","","","","","","0.156","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104205","14.3384","0.0014","5.9804","0.0006","14.4524","0.0014","90","","90.11","0.003","90","","1239.3","0.2","198","2","198","2","","","","","","","","5","I 1 a 1","I -2ya","9","ammonium pentafluorooxoniobate(V)","ammonium pentafluorooxoniobate(V)","","- F5 H8 N2 Nb O -","- F5 H8 N2 Nb O -","- F40 H64 N16 Nb8 O8 -","8","2","BP5012","Udovenko, Anatoly A.; Laptash, Natalia M.","Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~","Acta Crystallographica Section B","2008","64","5","527","533","10.1107/S0108768108021289","","","0.71073","MoKα","","0.0254","0.0226","","","0.0569","0.0591","","","","","","1.054","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2204199","9.4503","0.0006","16.3882","0.0008","11.477","0.0009","90","","110.502","0.004","90","","1664.9","0.19","295","2","295","2","","","","","","","","3","I 1 a 1","I -2ya","9","naphthimidazole","1H–napth[2,3-d]imidazole","","- C11 H8 N2 -","- C11 H8 N2 -","- C88 H64 N16 -","8","2","LH6257","Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza","Hydrogen bonding in 1<i>H</i>-naphth[2,3-<i>d</i>]imidazole","Acta Crystallographica Section E","2004","60","9","o1648","o1651","10.1107/S1600536804019555","","","0.71073","MoKα","","0.0691","0.0464","","","0.1005","0.1104","","","","","","1","","","","has coordinates,has Fobs","301803","2025-08-19","11:20:47",""
"2216456","12.984","0.003","4.662","0.0009","26.04","0.005","90","","101.97","0.03","90","","1542","0.6","298","2","298","2","","","","","","","","4","I 1 a 1","I -2ya","9","","N'-[4-(Dimethylamino)benzylidene]-3,5-dihydroxybenzohydrazide monohydrate","","- C16 H19 N3 O4 -","- C16 H19 N3 O4 -","- C64 H76 N12 O16 -","4","1","GD2022","Yun-Peng Diao; Jian-Kui Zhang; Shi-Quan Xie; Ting-Guo Kang","<i>N</i>'-[4-(Dimethylamino)benzylidene]-3,5-dihydroxybenzohydrazide monohydrate","Acta Crystallographica Section E","2007","63","12","o4908","o4908","10.1107/S1600536807061132","","","0.71073","MoKα","","0.1274","0.0677","","","0.137","0.1721","","","","","","1.015","","","","has coordinates,has Fobs","301804","2025-08-19","12:26:29",""
"2236458","6.8627","0.0014","19.434","0.004","9.854","0.002","90","","99.9","0.03","90","","1294.7","0.5","100","2","100","2","","","","","","","","5","I 1 a 1","I -2ya","9","","2-Aminopyridinium <i>trans</i>-diaquabis(oxalato-κ^2^<i>O</i>,<i>O</i>)chromate(III)","","- C9 H11 Cr N2 O10 -","- C9 H11 Cr N2 O10 -","- C36 H44 Cr4 N8 O40 -","4","1","LH5534","Nenwa, Justin; Bebga, Gouet; Martin, Signé; Bélombé, Michel M.; Mbarki, Mohammed; Fokwa, Boniface P. T.","2-Aminopyridinium <i>trans</i>-diaquabis(oxalato-κ^2^<i>O</i>,<i>O</i>)chromate(III)","Acta Crystallographica Section E","2012","68","11","m1325","m1326","10.1107/S1600536812040950","","","0.71073","MoKα","","0.0433","0.0386","","","0.0848","0.0878","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","301806","2025-08-19","15:27:20",""
"2236903","11.8893","0.0002","6.0207","0.0001","15.8036","0.0003","90","","110.549","0.002","90","","1059.27","0.03","296","2","296","2","","","","","","","","5","I 1 a 1","I -2ya","9","","<i>cis</i>-Dichloridobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)platinum(II)","","- C6 H16 Cl2 N2 Pt -","- C6 H16 Cl2 N2 Pt -","- C24 H64 Cl8 N8 Pt4 -","4","1","HB7001","Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Ishaq, Muhammad; Alamry, Khalid A.; Bokhari, Tanveer Hussain","<i>cis</i>-Dichloridobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)platinum(II)","Acta Crystallographica Section E","2012","68","12","m1562","","10.1107/S1600536812048295","","","1.54184","CuKα","","0.0442","0.0441","","","0.1152","0.1159","","","","","","1.033","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2241521","8.4249","0.0012","12.2465","0.001","16.2561","0.0013","90","","103.73","0.008","90","","1629.3","0.3","293","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","","Dimethyl 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylate","","- C18 H14 N4 O4 -","- C18 H14 N4 O4 -","- C72 H56 N16 O16 -","4","1","","Alfonso, Montserrat; Stoeckli-Evans, Helen","Dimethyl and diethyl esters of 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylic acid: a comparison","Acta Crystallographica Section E","2016","72","2","233","237","10.1107/S2056989016001080","","","0.71073","MoKα","","0.0572","0.0495","","","0.126","0.1351","","","","","","1.108","","","","has coordinates,has Fobs","301807","2025-08-19","18:33:44",""
"2243139","9.6979","0.0001","23.6702","0.0003","9.9229","0.0002","90","","92.9125","0.0005","90","","2274.87","0.06","173","2","173","2","","","","","","","","4","I 1 a 1","I -2ya","9","","2-[(2',6'-Dimethoxy-2,3'-bipyridin-6-yl)oxy]-9-(pyridin-2-yl)-9<i>H</i>-carbazole","","- C29 H22 N4 O3 -","- C29 H22 N4 O3 -","- C116 H88 N16 O12 -","4","1","","Moon, Suk-Hee; Park, Ki-Min; Kim, Jinho; Kang, Youngjin","Crystal structure and luminescence properties of 2-[(2',6'-dimethoxy-2,3'-bipyridin-6-yl)oxy]-9-(pyridin-2-yl)-9<i>H</i>-carbazole","Acta Crystallographica Section E","2019","75","11","1646","1649","10.1107/S2056989019013549","","","0.71073","MoKα","","0.0354","0.0336","","","0.0823","0.0835","","","","","","1.063","","","","has coordinates,has Fobs","301807","2025-08-19","18:33:51",""
"2244095","10.7979","0.0001","10.2238","0.001","17.7316","0.0002","90","","100.526","0.001","90","","1924.55","0.19","100","2","100","2","","","","","","","","5","I 1 a 1","I -2ya","9","","<i>N</i>-{[5-(4-Methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide","","- C21 H22 N2 O3 S -","- C21 H22 N2 O3 S -","- C84 H88 N8 O12 S4 -","4","1","JY2020","Khrustalev, Victor N.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Potkin, Vladimir I.; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of <i>N</i>-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005035","","","1.54178","CuKα","","0.0452","0.0451","","","0.1244","0.1246","","","","","","1.094","","","","has coordinates,has Fobs","275503","2022-05-18","01:43:59",""
"2244161","8.1644","0.0002","15.9237","0.0003","9.6936","0.0002","90","","106.661","0.002","90","","1207.33","0.05","293","2","293","2","","","","","","","","5","I 1 a 1","I -2ya","9","2-[(Morpholin-4-yl)carbothioyl]-1<i>H</i>-1,3-benzodiazole","(1<i>H</i>-Benzimidazol-2-yl)(morpholin-4-yl)methanethione","","- C12 H13 N3 O S -","- C12 H13 N3 O S -","- C48 H52 N12 O4 S4 -","4","1","WM5654","Mutalliev, Lukmonjon Z.; Abdullaev, Sirojiddin; Pirnazarova, Nasiba; Obidova, Ibodat; Turgunov, Kambarali; Yakubov, Ubaydullo; Ashurov, Jamshid M.; Elmuradov, Burkhan Zh.; Mamadrakhimov, Azimjon A.","Synthesis, crystal structure and Hirshfeld surface analysis of (1<i>H</i>-benzimidazol-2-yl)(morpholin-4-yl)methanethione","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022008933","","x-ray","1.54184","CuKα","","0.0305","0.0301","","","0.0781","0.0786","","","","","","1.101","","","","has coordinates,has disorder,has Fobs","277749","2022-09-09","01:53:19",""
"2311474","10.319","0.0003","20.6009","0.0007","15.8756","0.0005","90","","91.64","0.003","90","","3373.46","0.18","100","1","100","1","","","","","","","","4","I 1 a 1","I -2ya","9","4-(4-Hydroxyphenyl)-2,2,4-trimethyl-7,8-benzothiachroman","4-(1,3,3-Trimethyl-2,3-dihydro-1<i>H</i>-4-thiaphenanthren-1-yl)phenol","","- C22 H22 O S -","- C22 H22 O S -","- C176 H176 O8 S8 -","8","2","HB7711","Frampton, Christopher S.; McKendrick, Joseph J.; MacNicol, David D.","4-(4-Hy-droxy-phenyl)-2,2,4-trimethyl-7,8-benzo-thia-chroman, a fused-ring counterpart of <i>thia</i>-Dianin's compound.","Acta crystallographica. Section E, Crystallographic communications","2017","73","Pt 11","1662","1665","10.1107/S2056989017014608","","","1.54184","CuKα","","0.0386","0.0369","","","0.102","0.103","","","","","","1.019","","","","has coordinates","301809","2025-08-19","19:04:03",""
"2312132","7.96887","0.00014","10.94707","0.00018","18.4759","0.0003","90","","96.242","0.0016","90","","1602.2","0.05","100","0.1","100","0.1","","","","","","","","5","I 1 a 1","I -2ya","9","","2-[Amino(6-phenoxypyridin-2-yl)methylidene]-<i>N</i>,<i>N</i>-dimethylhydrazine-1-carbothioamide monohydrate","","- C15 H19 N5 O2 S -","- C15 H19 N5 O2 S -","- C60 H76 N20 O8 S4 -","4","1","VP3029","Ziembicka, Dagmara; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Pietrzak, Anna; Augustynowicz-Kopeć, Ewa; Głogowska, Agnieszka; Zaborowski, Marcin; Szczesio, Małgorzata","Synthesis, structure, ADME and biological activity of three 2,6-disubstituted thiosemicarbazone derivatives.","Acta crystallographica. Section C, Structural chemistry","2023","79","7","283","291","10.1107/S2053229623005521","","x-ray","1.54184","CuKα","","0.0221","0.022","","","0.0574","0.0575","","","","","","1.048","","","","has coordinates,has Fobs","284681","2023-06-29","15:23:12",""
"4000055","22.92","0.02","28.738","0.017","22.999","0.013","90","","94.908","0.008","90","","15093","19","193","2","193","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C24 H16 Cd N2 O4 -","- C24 H16 Cd N2 O4.35714 -","- C672 H448 Cd28 N56 O122 -","28","7","","Evans, Owen R.; Lin, Wenbin","Crystal Engineering of Nonlinear Optical Materials Based on Interpenetrated Diamondoid Coordination Networks","Chemistry of Materials","2001","13","8","2705","2712","10.1021/cm010301n","","","0.71073","MoKα","","0.1197","0.067","","","0.1559","0.1808","","","","","","1.102","","","","has coordinates","203583","2020-10-21","18:00:00",""
"4000181","13.1394","0.0005","7.3202","0.0003","31.4435","0.0011","90","","95.027","0.001","90","","3012.7","0.2","295","0.2","295","0.2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- Na2 O9 Te W2 -","- Na2 O9 Te W2 -","- Na32 O144 Te16 W32 -","16","4","","","","Chemistry of Materials","2002","","","","","10.1021/cm020087i","","x-ray","0.71073","MoKα","","0.0339","0.0331","","","0.0986","0.0993","","","","","","0.931","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4002967","8.0302","0.0002","42.395","0.0009","9.439","0.0002","90","","97.458","0.002","90","","3186.23","0.13","100","0.1","100","0.1","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C32 H24 I3 N5 Pb -","- C32 H24 I3 N5 Pb -","- C128 H96 I12 N20 Pb4 -","4","1","","Marchal, Nadège; Van Gompel, Wouter; Gélvez-Rueda, María C.; Vandewal, Koen; Van Hecke, Kristof; Boyen, Hans-Gerd; Conings, Bert; Herckens, Roald; Maheshwari, Sudeep; Lutsen, Laurence; Quarti, Claudio; Grozema, Ferdinand C.; Vanderzande, Dirk; Beljonne, David","Lead-Halide Perovskites Meet Donor‒Acceptor Charge-Transfer Complexes","Chemistry of Materials","2019","31","17","6880","","10.1021/acs.chemmater.9b01289","","x-ray","0.71073","MoKα","","0.0286","0.026","","","0.0541","0.0556","","","","","","1.041","","","","has coordinates","220391","2020-10-21","18:00:00",""
"4020385","11.757","0.004","46.193","0.014","9.611","0.003","90","","106.585","0.005","90","","5002","3","193","2","193","2","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C60 H64 O2 -","- C60 H64 O2 -","- C240 H256 O8 -","4","1","","Hassan Al-Saraierh; David O. Miller; Paris E. Georghiou","Narrow-Rim Functionalization of Calix[4]arenes via Sonogashira Coupling Reactions","Journal of Organic Chemistry","2005","70","","8273","8280","10.1021/jo050488s","","","","","","","","","","","","","","","","","","","","","has coordinates","178381","2020-10-21","18:00:00",""
"4020439","12.859","0.001","14.567","0.002","14.729","0.002","90","","92.67","0.01","90","","2756","0.6","293","2","293","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C31 H20 Cl4 N2 O5 -","- C31 H20 Cl4 N2 O5 -","- C124 H80 Cl16 N8 O20 -","4","1","","Stéphanie Leroy-Lhez; Jérôme Baffreau; Lara Perrin; Eric Levillain; Magali Allain; María-Jesús Blesa; Piétrick Hudhomme","","Journal of Organic Chemistry","2005","70","","6313","6320","10.1021/jo050766n","","","","","","","","","","","","","","","","","","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4025831","10.5194","0.0003","12.451","0.0003","13.8791","0.0005","90","","99.069","0.001","90","","1795.12","0.09","100","2","100","2","","","","","","","synthesis as described","3","I 1 a 1","I -2ya","9","","","","- C23 H21 N -","- C23 H21 N -","- C92 H84 N4 -","4","1","","Antonio Leyva-Pérez; Jose R. Cabrero-Antonino; Ángel Cantín; Avelino Corma","Gold(I) Catalyzes the Intermolecular Hydroamination of Alkynes with Imines and Produces α,α',N-Triarylbisenamines: Studies on Their Use As Intermediates in Synthesis","Journal of Organic Chemistry","2010","75","","7769","7780","10.1021/jo101674t","","x-ray","0.71073","MoKα","","0.0364","0.0315","","","0.0728","0.0753","","","","","","1.067","","","","has coordinates","301812","2025-08-19","20:48:23",""
"4030970","6.8676","0.0004","19.5592","0.001","13.2959","0.001","90","","102.771","0.006","90","","1741.79","0.19","293","2","293","2","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C21 H16 O5 -","- C21 H16 O5 -","- C84 H64 O20 -","4","1","","Yin, Haijing; Zhang, Buchang; Yu, Haizhu; Zhu, Lin; Feng, Yan; Zhu, Manzhou; Guo, Qingxiang; Meng, Xiangming","Two-photon fluorescent probes for biological mg(2+) detection based on 7-substituted coumarin.","The Journal of organic chemistry","2015","80","9","4306","4312","10.1021/jo502775t","","","0.71073","MoKα","","0.0489","0.0398","","","0.1007","0.1082","","","","","","1.025","","","","has coordinates","301828","2025-08-20","10:29:00",""
"4031169","7.1","0.0009","13.5894","0.0018","15.327","0.002","90","","91.601","0.005","90","","1478.2","0.3","140","2","140","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C17 H15 I O2 -","- C17 H15 I O2 -","- C68 H60 I4 O8 -","4","1","","Ravindra, Barnala; Maity, Sanjay; Das, Braja Gopal; Ghorai, Prasanta","Organocatalytic, Enantioselective Synthesis of 1- and 3-Substituted Isochromans via Intramolecular Oxa-Michael Reaction of Alkoxyboronate: Synthesis of (+)-Sonepiprazole.","The Journal of organic chemistry","2015","80","14","7008","7018","10.1021/acs.joc.5b00719","","","0.71073","MoKα","","0.0228","0.0214","","","0.0714","0.074","","","","","","0.671","","","","has coordinates","301828","2025-08-20","10:30:46",""
"4032458","12.1155","0.0007","3.9036","0.0002","18.1199","0.0013","90","","107.25","0.007","90","","818.42","0.09","150","","150","","","","","","","","local","3","I 1 a 1","I -2ya","9","","","","- C11 H8 N2 -","- C11 H8 N2 -","- C44 H32 N8 -","4","1","","Yan, Qiao; Gin, Emma; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D.","A Unified Approach to the Isomeric α-, β-, γ-, and δ-Carbolines via their 6,7,8,9-Tetrahydro Counterparts.","The Journal of organic chemistry","2017","82","8","4328","4335","10.1021/acs.joc.7b00323","","x-ray","1.54184","CuKα","","0.0422","0.042","","0.107","0.107","0.107","","","","","","1.0464","","","","has coordinates","301828","2025-08-20","10:32:31",""
"4035570","9.4719","0.0004","24.5538","0.001","9.7594","0.0005","90","","113.578","0.006","90","","2080.27","0.19","100","0.1","100","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C24 H28 N2 O3 -","- C24 H28 N2 O3 -","- C96 H112 N8 O12 -","4","1","","Nechaev, Anton A.; Van Hecke, Kristof; Zaman, Manzoor; Kashtanov, Stepan; Ungur, Liviu; Pereshivko, Olga P.; Peshkov, Vsevolod A.; Van der Eycken, Erik V.","Gold-Catalyzed Post-Ugi Ipso-Cyclization with Switchable Diastereoselectivity.","The Journal of organic chemistry","2018","83","15","8170","8182","10.1021/acs.joc.8b00953","","x-ray","1.54184","CuKα","","0.0439","0.0389","","","0.0978","0.1041","","","","","","1.061","","","","has coordinates","301828","2025-08-20","10:33:15",""
"4035969","9.9275","0.0003","10.6817","0.0004","17.0657","0.0007","90","","92.797","0.004","90","","1807.53","0.11","291","","291","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C22 H21 N3 O2 -","- C22 H21 N3 O2 -","- C88 H84 N12 O8 -","4","1","","Srinivasulu, Vunnam; Shehadeh, Ihsan; Khanfar, Monther A.; Malik, Omar G.; Tarazi, Hamadeh; Abu-Yousef, Imad A; Sebastian, Anusha; Baniowda, Nabil; O'Connor, Matthew John; Al-Tel, Taleb H","One-Pot Synthesis of Diverse Collections of Benzoxazepine and Indolopyrazine Fused to Heterocyclic Systems.","The Journal of organic chemistry","2019","84","2","934","948","10.1021/acs.joc.8b02878","","x-ray","0.71073","MoKα","","0.0423","0.0384","","","0.0953","0.099","","","","","","1.037","","","","has coordinates","301828","2025-08-20","10:33:16",""
"4035970","12.306","0.003","9.758","0.002","17.335","0.005","90","","105.34","0.03","90","","2007.5","0.9","291","","291","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C24 H22 N2 O3 -","- C24 H22 N2 O3 -","- C96 H88 N8 O12 -","4","1","","Srinivasulu, Vunnam; Shehadeh, Ihsan; Khanfar, Monther A.; Malik, Omar G.; Tarazi, Hamadeh; Abu-Yousef, Imad A; Sebastian, Anusha; Baniowda, Nabil; O'Connor, Matthew John; Al-Tel, Taleb H","One-Pot Synthesis of Diverse Collections of Benzoxazepine and Indolopyrazine Fused to Heterocyclic Systems.","The Journal of organic chemistry","2019","84","2","934","948","10.1021/acs.joc.8b02878","","x-ray","0.71073","MoKα","","0.2353","0.0762","","","0.1542","0.2567","","","","","","0.874","","","","has coordinates","301828","2025-08-20","10:33:16",""
"4072669","15.39781","0.0003","12.73728","0.00029","11.38431","0.0002","90","","103.503","0.0013","90","","2171.04","0.08","100","","100","","","","","","","","laboratory preparation","4","I 1 a 1","I -2ya","9","cesium carbazolate","cesium carbazolate","","- C12 H8 Cs N -","- C12 H8 Cs N -","- C96 H64 Cs8 N8 -","8","2","","Dinnebier, Robert; Esbak, Hoda; Olbrich, Falk; Behrens, Ulrich","Structure Determination of Unsolvated Potassium, Rubidium, and Cesium Carbazolates","Organometallics","2007","26","10","2604","","10.1021/om060927t","powder diffraction","x-ray","1.54056","CuKα","","","","","","","","0.09551","","0.89","","","","","","","has coordinates","178615","2020-10-21","18:00:00",""
"4082603","13.8651","0.0006","13.5658","0.0003","17.3114","0.0004","90","","95.218","0.001","90","","3242.63","0.17","153","2","153","2","","","","","","","","9","I 1 a 1","I -2ya","9","","","","- C25 H37 B F3 N10 O4 P S W -","- C25 H37 B F3 N10 O4 P S W -","- C100 H148 B4 F12 N40 O16 P4 S4 W4 -","4","1","","Pienkos, Jared A.; Knisely, Anne T.; Liebov, Benjamin K.; Teran, Victor; Zottig, Victor E.; Sabat, Michal; Myers, William H.; Harman, W. Dean","Tungsten-Mediated Selective Ring Opening of Vinylcyclopropanes","Organometallics","2014","33","1","267","","10.1021/om4010115","","","0.71073","MoKα","","0.0215","0.0212","","","0.062","0.0625","","","","","","1.011","","","","has coordinates","178715","2020-10-21","18:00:00",""
"4084517","19.5345","0.0019","12.6324","0.0012","25.479","0.003","90","","104.65","0.0013","90","","6083","1.1","90","2","90","2","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C58 H79 Al -","- C58 H79 Al -","- C232 H316 Al4 -","4","1","","Fettinger, James C.; Gray, Paul A.; Melton, Christopher E.; Power, Philip P.","Hydroalumination of Alkenes and Alkynes by Primary Aluminum Hydrides under Mild Conditions","Organometallics","2014","33","21","6232","","10.1021/om500911f","","","0.71073","MoKα","","0.0421","0.0403","","","0.1124","0.1138","","","","","","1.057","","","","has coordinates","178734","2020-10-21","18:00:00",""
"4104045","17.9592","0.0012","17.5332","0.0012","20.295","0.0014","90","","95.135","0.001","90","","6364.9","0.8","85","2","85","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C57 H65 F4 N4 Pd2 -","- C57 H65 F4 N4 Pd2 -","- C228 H260 F16 N16 Pd8 -","4","1","","Nicholas D. Ball; Melanie S. Sanford","Synthesis and Reactivity of a Mono-σ-Aryl Palladium(IV) Fluoride Complex","Journal of the American Chemical Society","2009","131","","3796","3797","10.1021/ja8054595","","","0.71073","MoKα","","0.07","0.0552","","","0.1553","0.1651","","","","","","1.135","","","","has coordinates,has disorder","178786","2020-10-21","18:00:00",""
"4112475","33.299","0.008","13.209","0.003","38.495","0.013","90","","104.211","0.006","90","","16414","8","91","2","91","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C71.25 H97 Ge2 Si2 -","- C71.25 H97 Ge2 Si2 -","- C570 H776 Ge16 Si16 -","8","2","","Chunming Cui; Marilyn M. Olmstead; Philip P. Power","Reactivity of Ar'GeGeAr' (Ar' = C6H3-2,6-Dipp2, Dipp = C6H3-2,6-iPr2) toward Alkynes: Isolation of a Stable Digermacyclobutadiene","Journal of the American Chemical Society","2004","126","","5062","5063","10.1021/ja0318481","","","0.71073","MoKα","","0.09","0.0713","","","0.2209","0.238","","","","","","1.061","","","","has coordinates","301833","2025-08-20","15:22:50",""
"4114805","13.244","0.0003","10.551","0.0002","18.117","0.0003","90","","106.538","0.001","90","","2426.89","0.08","173","","173","","","","","","","","see text","5","I 1 a 1","I -2ya","9","","","","- C10 H8 Cr N2 O5 -","- C10 H8 Cr N2 O5 -","- C80 H64 Cr8 N16 O40 -","8","2","","Maxim Tafipolsky; Wolfgang Scherer; Karl Öfele; Georg Artus; Bjørn Pedersen; Wolfgang A. Herrmann; G. Sean McGrady","Electron Delocalization in Acyclic and N-Heterocyclic Carbenes and Their Complexes: A Combined Experimental and Theoretical Charge-Density Study","Journal of the American Chemical Society","2002","124","","5865","5880","10.1021/ja011761k","","","0.71073","MoKα","","0.0252","0.0239","","","0.0561","0.0566","","","","","","1.065","","","","has coordinates","178919","2020-10-21","18:00:00",""
"4116530","9.7761","0.001","31.232","0.004","10.954","0.003","90","","114.464","0.014","90","","3044.3","1","294","","294","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C38 H28 N2 O2 -","- C38 H28 N2 O2 -","- C152 H112 N8 O8 -","4","1","","Joshua J. Pak; Timothy J. R. Weakley; Michael M. Haley","Stepwise Assembly of Site Specifically Functionalized Dehydrobenzo[18]annulenes","Journal of the American Chemical Society","1999","121","","8182","8192","10.1021/ja991749g","","","0.71073","MoKα","","0.079","0.053","","0.098","","0.045","","","1.26","","","1.27","","","","has coordinates","301833","2025-08-20","15:22:59",""
"4127166","8.0371","0.0008","43.43","0.002","8.4333","0.0009","90","","90.928","0.006","90","","2943.3","0.5","100","2","100","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C28 H35 B F3 N3 O10 -","- C28 H32.58 B F3 N3 O10 -","- C112 H130.32 B4 F12 N12 O40 -","4","1","","Sun, Xiaolong; James, Tony D.; Anslyn, Eric Van","Arresting ""Loose Bolt"" Internal Conversion from -B(OH)2 Groups is the Mechanism for Emission Turn-On in ortho-Aminomethylphenylboronic Acid-Based Saccharide Sensors.","Journal of the American Chemical Society","2018","","","","","10.1021/jacs.7b12877","","","0.71073","MoKα","","0.0628","0.0608","","","0.1626","0.1651","","","","","","0.996","","","","has coordinates,has disorder","206202","2020-10-21","18:00:00",""
"4128556","22.174","0.001","10.4504","0.0004","28.6661","0.0014","90","","111.129","0.005","90","","6196.1","0.5","100","0.2","100","0.2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C16 H21 N O3 -","- C16 H21 N O3 -","- C256 H336 N16 O48 -","16","4","","Lei, Honghui; Conway, Jr, John H; Cook, Caleb C.; Rovis, Tomislav","Ligand Controlled Ir-Catalyzed Regiodivergent Oxyamination of Unactivated Alkenes.","Journal of the American Chemical Society","2019","141","30","11864","11869","10.1021/jacs.9b06366","","x-ray","0.71073","MoKα","","0.0963","0.0673","","","0.1246","0.1432","","","","","","1.028","","","","has coordinates,has disorder","301834","2025-08-20","16:40:56",""
"4134561","25.696","0.005","10.153","0.002","16.283","0.003","90","","90.036","","90","","4248.1","1.4","298","","298","","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C6 H10 I6 N2 Pb2 -","- C6 H10 I6 N2 Pb2 -","- C48 H80 I48 N16 Pb16 -","8","2","","Li, Xiaotong; He, Yihui; Kepenekian, Mikaël; Guo, Peijun; Ke, Weijun; Even, Jacky; Katan, Claudine; Stoumpos, Constantinos C.; Schaller, Richard D.; Kanatzidis, Mercouri G.","Three-dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse.","Journal of the American Chemical Society","2020","","","","","10.1021/jacs.0c00101","","x-ray","0.71073","MoKα","","0.0506","0.0393","","","0.0401","0.0411","","","","2.25","2.25","2.12","","","","has coordinates","249751","2020-10-21","18:00:00",""
"4301618","15.472","0.006","10.629","0.004","25.894","0.013","90","","95.172","0.005","90","","4241","3","100","2","100","2","","","","","","","","7","I 1 a 1","I -2ya","9","[((N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl) -1-thia-4,7-diazacyclononane)Fe)2OH]OTf","[((N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl) -1-thia-4,7-diazacyclononane)Fe)2OH]OTf","","- C29.75 H60 F3 Fe2 N4 O4.75 S7 -","- C29.75 H60 F3 Fe2 N4 O4.75 S7 -","- C119 H240 F12 Fe8 N16 O19 S28 -","4","1","","Martin G. O'Toole; Brian Bennett; Mark S. Mashuta; Craig A. Grapperhaus","Substrate Binding Preferences and pKa Determinations of a Nitrile Hydratase Model Complex: Variable Solvent Coordination to [(bmmp-TASN)Fe]OTf","Inorganic Chemistry","2009","48","","2300","2308","10.1021/ic802180d","","","0.71073","MoKα","","0.042","0.0388","","","0.0965","0.0994","","","","","","1.08","","","","has coordinates","301836","2025-08-20","19:34:54",""
"4304370","37.3616","0.0019","7.3406","0.0004","37.814","0.002","90","","90.026","0.006","90","","10370.7","0.9","193","2","193","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C26 H31.5 N3.5 O4 Rh -","- C26 H31.5 N3.5 O4 Rh -","- C416 H504 N56 O64 Rh16 -","16","4","","Aaron M. Royer; Thomas B. Rauchfuss; Scott R. Wilson","Coordination Chemistry of a Model for the GP Cofactor in the Hmd Hydrogenase: Hydrogen-Bonding and Hydrogen-Transfer Catalysis","Inorganic Chemistry","2008","47","","395","397","10.1021/ic7018692","","","0.71073","MoKα","","0.0972","0.0859","","","0.2085","0.2185","","","","","","1.112","","","","has coordinates","256254","2020-10-21","18:00:00",""
"4310681","17.0208","0.0019","17.3799","0.0017","24.39","0.003","90","","97.174","0.009","90","","7158.6","1.4","140","2","140","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C71 H76 Cl6 N6 O10 Ru3 -","- C71 H62 Cl6 N6 O10 Ru3 -","- C284 H248 Cl24 N24 O40 Ru12 -","4","1","","Marie-Line Lehaire; Rosario Scopelliti; Lorenz Herdeis; Kurt Polborn; Peter Mayer; Kay Severin","Diastereoselective Formation of Metallamacrocyclic (Arene)RuII and Cp*RhIII Complexes","Inorganic Chemistry","2004","43","","1609","1617","10.1021/ic035328i","","","0.71073","MoKα","","0.1394","0.0735","","","0.1613","0.1864","","","","","","0.792","","","","has coordinates","179145","2020-10-21","18:00:00",""
"4310711","17.117","0.002","10.3358","0.0012","25.658","0.003","90","","90.301","0.013","90","","4539.3","0.9","293","2","293","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C17 H19 Cl Fe N8 O6 -","- C17 H19 Cl Fe N8 O6 -","- C136 H152 Cl8 Fe8 N64 O48 -","8","2","","Gilles Lemercier; Etienne Mulliez; Chantal Brouca-Cabarrecq; Françoise Dahan; Jean-Pierre Tuchagues","Iron(II) Carboxylate Complexes Based on a Tetraimidazole Ligand as Models of the Photosynthetic Non-Heme Ferrous Sites: Synthesis, Crystal Structure, and Mössbauer and Magnetic Studies","Inorganic Chemistry","2004","43","","2105","2113","10.1021/ic034907k","","","0.71073","MoKα","","0.0404","0.0259","","","0.0585","0.0632","","","","","","1.039","","","","has coordinates,has disorder","179146","2020-10-21","18:00:00",""
"4312617","15.035","0.002","11.1489","0.0006","27.935","0.002","90","","105.296","0.008","90","","4516.7","0.7","180","2","180","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C22 H30 Cl N2 O3 V -","- C22 H30 Cl N2 O3 V -","- C176 H240 Cl8 N16 O24 V8 -","8","2","","Fabien Wolff; Christian Lorber; Robert Choukroun; Bruno Donnadieu","Vanadium(V) Complexes of a Chelating Dianionic [ONNO]-Type Amine Bis(Phenolate) Ligand: Synthesis and Solid State and Solution Structures","Inorganic Chemistry","2003","42","","7839","7845","10.1021/ic034742f","","","0.71073","MoKα","","0.0775","0.0485","","","0.1043","0.1186","","","","","","0.994","","","","has coordinates","179165","2020-10-21","18:00:00",""
"4312845","20.1604","0.0002","18.4326","0.0003","22.3174","0.0004","90","","99.271","0.001","90","","8185","0.2","173","2","173","2","","","","","","","","6","I 1 a 1","I -2ya","9","[Zn3(4'-MeL)4](ClO4)2; 4'-MeLH = 1,3-bis{2-(4-methylpyridyl)imino}isoindoline","","","- C80 H74 Cl2 N20 O13 Zn3 -","- C80 H74 Cl2 N20 O12.15 Zn3 -","- C320 H296 Cl8 N80 O48.6 Zn12 -","4","1","","Oren P. Anderson; Agnete la Cour; Andrew Dodd; Andrew D. Garrett; Mark Wicholas","Syntheses and Structures of Isoindoline Complexes of Zn(II) and Cu(II): An Unexpected Trinuclear Zn(II) Complex","Inorganic Chemistry","2003","42","","122","127","10.1021/ic011246n","","","0.71073","MoKα","","0.1201","0.0684","","","0.1768","0.2238","","","","","","1.054","","","","has coordinates","179167","2020-10-21","18:00:00",""
"4317856","22.8098","0.0012","12.1354","0.0006","28.9445","0.0015","90","","112.105","0.001","90","","7423.1","0.7","223","2","223","2","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C40 H27 B2 F8 N4 O1.5 Pd -","- C40 H24 B2 F8 N4 O1.5 Pd -","- C320 H192 B16 F64 N32 O12 Pd8 -","8","2","","Yi-Zhen Hu; Charles Chamchoumis; Janusz S. Grebowicz; Randolph P. Thummel","Unique 2:1 Complex with a trans-Chelating Bis-Pyridine Ligand","Inorganic Chemistry","2002","41","","2296","2300","10.1021/ic010965z","","","0.71073","MoKα","","0.0459","0.0366","","","0.0953","0.1047","","","","","","1.043","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4319379","4.3568","0.0009","12.465","0.003","6.7176","0.0015","90","","90.825","0.004","90","","364.78","0.14","293","2","293","2","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- O4 Se Te -","- O4 Se Te -","- O16 Se4 Te4 -","4","1","","Yetta Porter; N. S. P. Bhuvanesh; P. Shiv Halasyamani","Synthesis and Characterization of Non-centrosymmetric TeSeO4","Inorganic Chemistry","2001","40","","1172","1175","10.1021/ic000994u","","","0.71073","MoKα","","0.0227","0.0226","","0.0583","0.0582","","","","0.839","0.839","0.839","","","","","has coordinates","179273","2020-10-21","18:00:00",""
"4332977","11.0319","0.0018","12.254","0.002","13.453","0.002","90","","91.85","0.003","90","","1817.7","0.5","173","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C9 H18 Gd2 O18 -","- C9 H18 Gd2 O18 -","- C36 H72 Gd8 O72 -","4","1","","Cañadillas-Delgado, Laura; Pasán, Jorge; Fabelo, Oscar; Hernández-Molina, María; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina","Two- and Three-Dimensional Networks of Gadolinium(III) with Dicarboxylate Ligands: Synthesis, Crystal Structure, and Magnetic Properties","Inorganic Chemistry","2006","45","26","10585","10594","10.1021/ic061173d","","x-ray","0.71069","MoKα","","0.0291","0.0271","","","0.0619","0.0623","","","","","","0.916","","","","has coordinates,has disorder","179432","2020-10-21","18:00:00",""
"4344929","12.743","0.005","10.874","0.005","17.709","0.005","90","0.005","103.198","0.005","90","0.005","2389.1","1.6","298","2","298","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C20 H21 Cu N3 O10 -","- C20 H21 Cu N3 O10 -","- C80 H84 Cu4 N12 O40 -","4","1","","Maity, Dilip Kumar; Halder, Arijit; Pahari, Goutam; Haque, Fazle; Ghoshal, Debajyoti","Hydrogen Uptake by an Inclined Polycatenated Dynamic Metal-Organic Framework Based Material.","Inorganic chemistry","2016","","","","","10.1021/acs.inorgchem.6b02719","","","0.71073","MoKα","","0.0797","0.0512","","","0.1111","0.1268","","","","","","0.978","","","","has coordinates","189527","2020-10-21","18:00:00",""
"4514905","5.7293","0.0001","15.1954","0.0003","18.1245","0.0005","90","","96.688","0.002","90","","1567.16","0.06","294.4","0.2","294.4","0.2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C21 H14 O2 S -","- C21 H14 O2 S -","- C84 H56 O8 S4 -","4","1","","Singh, Dileep Kumar; Jang, Kyungkuk; Kim, Jinhwang; Lee, Jeeyeon; Kim, Ikyon","Intramolecular Electrophilic Cyclization Approach to 6-Substituted Naphtho[2,1- b]benzofurans: Novel Dual-State Emissive Fluorophores with Blue Emission.","ACS combinatorial science","2019","21","5","408","416","10.1021/acscombsci.9b00006","","x-ray","1.54184","CuKα","","0.0336","0.0322","","","0.0923","0.0949","","","","","","1.059","","","","has coordinates","301843","2025-08-21","01:58:44",""
"4515500","6.101","0.0005","7.1857","0.0006","36.046","0.004","90","","94.848","0.005","90","","1574.6","0.3","150","2","150","2","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C20 H16 O4 -","- C20 H16 O4 -","- C80 H64 O16 -","4","1","","Liang, Qiuming; Sheng, Kai; Salmon, Andrew; Zhou, Vivian Yue; Song, Datong","Active Iron(II) Catalysts toward gem-Specific Dimerization of Terminal Alkynes","ACS Catalysis","2018","9","2","810","","10.1021/acscatal.8b03552","","","0.71073","MoKα","","0.1318","0.0668","","","0.1311","0.1589","","","","","","0.964","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515904","13.0575","0.0014","17.6855","0.0019","17.644","0.002","90","","103.694","0.009","90","","3958.7","0.8","173","2","173","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C41 H45 F6 N4 O4 P -","- C41 H45 F6 N4 O4 P -","- C164 H180 F24 N16 O16 P4 -","4","1","","Greenlee, Andrew J.; Ofosu, Charles K.; Xiao, Qifan; Modan, Mohammed M.; Janzen, Daron E.; Cao, Dennis D.","Pyridinium-Functionalized Pyromellitic Diimides with Stabilized Radical Anion States.","ACS omega","2018","3","1","240","245","10.1021/acsomega.7b01887","","","0.71075","MoKα","","0.052","0.0465","","","0.1179","0.1218","","","","","","1.031","","","","has coordinates","301843","2025-08-21","01:58:46",""
"4517008","19.0828","0.0012","11.0641","0.0005","21.971","0.0011","90","","99.81","0.005","90","","4571","0.4","173","","173","","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C22 H28 Na O9 S -","- C22 H28 Na O9 S -","- C176 H224 Na8 O72 S8 -","8","2","","Miles-Barrett, Daniel M.; Montgomery, James R. D.; Lancefield, Christopher S.; Cordes, David B.; Slawin, Alexandra M. Z.; Lebl, Tomas; Carr, Reuben; Westwood, Nicholas J.","Use of Bisulfite Processing To Generate High-β-O-4 Content Water-Soluble Lignosulfonates","ACS Sustainable Chemistry & Engineering","2017","5","2","1831","","10.1021/acssuschemeng.6b02566","","","1.54187","CuKα","","0.0699","0.0631","","","0.1738","0.181","","","","","","1.04","","","","has coordinates","289785","2024-02-12","08:29:28",""
"7001584","8.57","0.003","11.545","0.004","10.911","0.004","90","","110.34","0.03","90","","1012.2","0.7","100","2","100","2","","","","","","","","5","I 1 a 1","I -2ya","9","(Mn(2-acetylpyridine)(N3)2)n","","","- C7 H7 Mn N7 O -","- C7 H7 Mn N7 O -","- C28 H28 Mn4 N28 O4 -","4","1","","Vicente, Ramon; Bitschnau, Brigitte; Egger, Andreas; Sodin, Beate; Mautner, Franz A.","Rational design of manganese-μ-azido 3D compounds by using diazines as co-ligands: synthesis, structure and magnetic behaviour","Dalton Transactions","2009","","26","5120","5126","10.1039/b900417c","","","0.71069","MoKα","","0.0245","0.024","","0.0585","","0.0583","","","1.066","","","1.07","","","","has coordinates","179713","2020-10-21","18:00:00",""
"7001841","11.1584","0.0011","18.6884","0.0018","12.2397","0.0012","90","","112.933","0.001","90","","2350.6","0.4","173","1","173","1","","","","","","","","4","I 1 a 1","I -2ya","9","Triferrocenylmethanol","","","- C31 H28 Fe3 O -","- C31 H28 Fe3 O -","- C124 H112 Fe12 O4 -","4","1","","Cohen, Shmuel; Ma, Jingxiang; Butenschön, Holger; Herber, Rolfe H.","Metal atom dynamics in four triferrocenylmethane derivatives and the crystal structure of Fc3COH","Dalton Transactions","2009","","33","6606","6609","10.1039/b906723j","","","0.71073","MoKα","","0.0317","0.031","","","0.0707","0.071","","","","","","1.093","","","","has coordinates","179716","2020-10-21","18:00:00",""
"7001842","11.2366","0.0009","18.8095","0.0015","12.2919","0.001","90","","112.845","0.001","90","","2394.2","0.3","295","1","295","1","","","","","","","","4","I 1 a 1","I -2ya","9","Triferrocenylmethanol","","","- C31 H28 Fe3 O -","- C31 H28 Fe3 O -","- C124 H112 Fe12 O4 -","4","1","","Cohen, Shmuel; Ma, Jingxiang; Butenschön, Holger; Herber, Rolfe H.","Metal atom dynamics in four triferrocenylmethane derivatives and the crystal structure of Fc3COH","Dalton Transactions","2009","","33","6606","6609","10.1039/b906723j","","","0.71073","MoKα","","0.04","0.0385","","","0.0884","0.0892","","","","","","1.115","","","","has coordinates","179716","2020-10-21","18:00:00",""
"7011670","11.0504","0.0012","12.2959","0.0016","13.467","0.003","90","","91.915","0.016","90","","1828.8","0.5","173","2","173","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C9 H18 Eu2 O18 -","- C9 H18 Eu2 O18 -","- C36 H72 Eu8 O72 -","4","1","","María Hernández-Molina; Pablo Lorenzo-Luis; Catalina Ruiz-Pérez; Trinidad López; Inocencio R. Martín; Kirsty M. Anderson; A. Guy Orpen; Eduardo H. Bocanegra; Francesc Lloret; Miguel Julve","A phase transition in the novel three-dimensional compound [Eu2(mal)3(H2O)6] (H2mal = malonic acid)","J. Chem. Soc., Dalton Trans.","2002","","18","3462","3470","10.1039/b202649j","","","0.71073","MoKα","","0.0204","0.019","","","0.0411","0.0414","","","","","","0.964","","","","has coordinates","179820","2020-10-21","18:00:00",""
"7024294","17.9592","0.0012","17.5332","0.0012","20.295","0.0014","90","","95.135","0.001","90","","6364.9","0.8","85","2","85","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C57 H65 F4 N4 Pd2 -","- C57 H65 F4 N4 Pd2 -","- C228 H260 F16 N16 Pd8 -","4","1","","Ball, Nicholas D.; Kampf, Jeff W.; Sanford, Melanie S.","Synthesis and reactivity of palladium(II) fluoride complexes containing nitrogen-donor ligands.","Dalton transactions (Cambridge, England : 2003)","2010","39","2","632","640","10.1039/b914426a","","","0.71073","MoKα","","0.07","0.0552","","","0.1553","0.1651","","","","","","1.135","","","","has coordinates,has disorder","179947","2020-10-21","18:00:00",""
"7026222","16.191","0.01","24.037","0.013","26.3","0.02","90","","92.389","0.007","90","","10227","11","93","2","93","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C97 H119 Au3 N6 O -","- C97 H119 Au3 N6 O -","- C388 H476 Au12 N24 O4 -","4","1","","Fortman, George C.; Poater, Albert; Levell, Jack W.; Gaillard, Sylvain; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; Cavallo, Luigi; Nolan, Steven P.","A versatile gold synthon for acetylene C-H bond activation.","Dalton transactions (Cambridge, England : 2003)","2010","39","43","10382","10390","10.1039/c0dt00276c","","","0.71073","MoKα","","0.1693","0.1526","","","0.3784","0.4153","","","","","","1.484","","","","has coordinates","179968","2020-10-21","18:00:00",""
"7027503","18.8743","0.0012","10.7534","0.0005","19.5999","0.0006","90","","97.967","0.004","90","","3939.7","0.3","293","2","293","2","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C36 H30 F6 Mo N6 O6 S2 -","- C36 H30 F6 Mo N6 O6 S2 -","- C144 H120 F24 Mo4 N24 O24 S8 -","4","1","","Dilworth, Jonathan R.; Gibson, Vernon C.; Davies, Nicola; Redshaw, Carl; White, Andrew P.; Williams, David J.","Bis(isodiazene) and related complexes of molybdenum(VI). Syntheses and structures of [Mo(OTf )2(NNPh2)2(py)2], [MoCl(OTf )(NNPh2){NC5H3(CH2C(O)Ph2)2-2,6}], [{MoCl(NNPh2)2(μ-Cl)(NH2But)}2] and [MoTp′Cl(NNPh2)2] [OTf = O3SCF3, Tp′ = tris(3,5-dimethylpyrazolyl)hydroborate]","Journal of the Chemical Society, Dalton Transactions","1999","","16","2695","","10.1039/a903372f","","","1.54178","CuKα","","0.0521","0.0456","","0.1179","0.1128","","","","1.03","1.041","1.041","","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7038539","17.1936","0.0016","4.1921","0.0004","32.515","0.004","90","","91.621","0.001","90","","2342.7","0.4","200","","200","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C13 H12 N2 O2 Pt -","- C13 H12 N2 O2 Pt -","- C104 H96 N16 O16 Pt8 -","8","2","","Ohno, Keiji; Yamaguchi, Shohei; Nagasawa, Akira; Fujihara, Takashi","Mechanochromism in the luminescence of novel cyclometalated platinum(ii) complexes with α-aminocarboxylates.","Dalton transactions (Cambridge, England : 2003)","2016","45","13","5492","5503","10.1039/c5dt04516a","","","0.71073","MoKα","","0.0185","0.0183","","","0.0455","0.0456","","","","","","1.083","","","","has coordinates","181626","2020-10-21","18:00:00",""
"7039998","11.8583","0.0003","19.1551","0.0004","12.2719","0.0003","90","","112.782","0.003","90","","2570.06","0.12","119.99","0.12","119.99","0.12","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C18 H34 B10 Cl2 N2 Ru -","- C18 H34 B10 Cl2 N2 Ru -","- C72 H136 B40 Cl8 N8 Ru4 -","4","1","","Holmes, Jordan; Pask, Christopher M.; Willans, Charlotte E.","Chelating N-heterocyclic carbene-carboranes offer flexible ligand coordination to Ir(III), Rh(III) and Ru(II): effect of ligand cyclometallation in catalytic transfer hydrogenation.","Dalton transactions (Cambridge, England : 2003)","2016","45","40","15818","15827","10.1039/c6dt02079h","","x-ray","1.54184","CuKα","","0.0516","0.0507","","","0.1245","0.1258","","","","","","1.088","","","","has coordinates","188208","2020-10-21","18:00:00",""
"7040139","15.5778","0.0007","11.6033","0.0004","15.6858","0.0007","90","","116.418","0.005","90","","2539.2","0.2","120","","120","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C27 H41 Al N2 -","- C27 H41 Al N2 -","- C108 H164 Al4 N8 -","4","1","","Urwin, Stephanie J.; Rogers, David M.; Nichol, Gary S.; Cowley, Michael J.","Ligand coordination modulates reductive elimination from aluminium(iii).","Dalton transactions (Cambridge, England : 2003)","2016","45","35","13695","13699","10.1039/c6dt02698b","","x-ray","0.71073","MoKα","","0.0495","0.0437","","","0.098","0.101","","","","","","1.084","","","","has coordinates","186372","2020-10-21","18:00:00",""
"7042151","10.1407","0.0007","14.8953","0.0009","19.4745","0.001","90","","98.798","0.006","90","","2907","0.3","100","2","100","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C12 H24 B2 O4 -","- C12 H24 B2 O4 -","- C96 H192 B16 O32 -","8","2","","Eck, Martin; Würtemberger-Pietsch, Sabrina; Eichhorn, Antonius; Berthel, Johannes H. J.; Bertermann, Rüdiger; Paul, Ursula S. D.; Schneider, Heidi; Friedrich, Alexandra; Kleeberg, Christian; Radius, Udo; Marder, Todd B.","B-B bond activation and NHC ring-expansion reactions of diboron(4) compounds, and accurate molecular structures of B2(NMe2)4, B2eg2, B2neop2 and B2pin2.","Dalton transactions (Cambridge, England : 2003)","2017","46","11","3661","3680","10.1039/c7dt00334j","","","0.71073","MoKα","","0.089","0.0558","","","0.1259","0.1492","","","","","","1.037","","","","has coordinates,has disorder","301850","2025-08-21","14:32:48",""
"7042654","18.6168","0.0005","13.3772","0.0003","19.0712","0.0005","90","","115.649","0.0011","90","","4281.51","0.19","173","2","173","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C41 H49 Au2 Cl4 N2 P -","- C41 H49 Au2 Cl4 N2 P -","- C164 H196 Au8 Cl16 N8 P4 -","4","1","","Lui, Melanie W.; Shynkaruk, Olena; Oakley, Meagan; Sinelnikov, Regina; McDonald, Robert; Ferguson, Michael J.; Meldrum, Al; Klobukowski, Mariusz; Rivard, Eric","Engaging Dual Donor Sites within an N-Heterocyclic Olefin Phosphine Ligand","Dalton Trans.","2017","","","","","10.1039/C7DT00398F","","","1.54178","CuKα","","0.0273","0.0262","","","0.0668","0.0677","","","","","","1.054","","","","has coordinates,has disorder","195274","2020-10-21","18:00:00",""
"7046528","19.509","0.016","8.686","0.006","20.161","0.017","90","","116.48","0.02","90","","3058","4","223","2","223","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C5 H11 O Rb -","- C5 H11 O Rb -","- C80 H176 O16 Rb16 -","16","4","","Kaiser, Maximillian; Klett, Jan","The hetero-cubane structures of the heavy alkali metal tert-amyloxides [MOCMe<sub>2</sub>Et]<sub>4</sub> (M = K, Rb, Cs).","Dalton transactions (Cambridge, England : 2003)","2018","47","36","12582","12586","10.1039/c8dt01545g","","","0.71073","MoKα","","0.1737","0.0406","","","0.0818","0.1045","","","","","","0.715","","","","has coordinates,has disorder","301850","2025-08-21","14:34:44",""
"7048632","17.6737","0.0004","8.37774","0.00019","19.8176","0.0004","90","","95.527","0.002","90","","2920.66","0.11","100","2","100","2","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C36 H25 F N2 O3 P Re -","- C36 H25 F N2 O3 P Re -","- C144 H100 F4 N8 O12 P4 Re4 -","4","1","","Manav, Neha; Kesavan, Praseetha E.; Ishida, Masatoshi; Mori, Shigeki; Yasutake, Yuhsuke; Fukatsu, Susumu; Furuta, Hiroyuki; Gupta, Iti","Phosphorescent rhenium-dipyrrinates: efficient photosensitizers for singlet oxygen generation.","Dalton transactions (Cambridge, England : 2003)","2019","48","7","2467","2478","10.1039/c8dt04540b","","","0.71075","MoKα","","0.0359","0.0294","","","0.0602","0.0638","","","","","","1.023","","","","has coordinates,has disorder","224306","2020-10-21","18:00:00",""
"7048634","17.5172","0.0003","8.355","0.00014","19.9929","0.0003","90","","94.9322","0.0016","90","","2915.25","0.08","100","2","100","2","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C36 H25 F N2 O3 P Re -","- C36 H25 F N2 O3 P Re -","- C144 H100 F4 N8 O12 P4 Re4 -","4","1","","Manav, Neha; Kesavan, Praseetha E.; Ishida, Masatoshi; Mori, Shigeki; Yasutake, Yuhsuke; Fukatsu, Susumu; Furuta, Hiroyuki; Gupta, Iti","Phosphorescent rhenium-dipyrrinates: efficient photosensitizers for singlet oxygen generation.","Dalton transactions (Cambridge, England : 2003)","2019","48","7","2467","2478","10.1039/c8dt04540b","","","0.71075","MoKα","","0.0302","0.0279","","","0.0586","0.06","","","","","","1.018","","","","has coordinates","224306","2020-10-21","18:00:00",""
"7057598","12.4782","0.0018","19.001","0.003","14.782","0.002","90","","99.092","0.011","90","","3460.8","0.9","293","2","293","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C31 H42 Mn N7 O3 S3 -","- C31 H42 Mn N7 O3 S3 -","- C124 H168 Mn4 N28 O12 S12 -","4","1","","Chakraborty, Tonmoy; Dasgupta, Sanchari; Zangrando, Ennio; Das, Debasis","Portraying the role of halo ligands and the auxiliary part of ligands of mononuclear manganese(iii)-Schiff base complexes in catalyzing phospho‒ester bond hydrolysis","New Journal of Chemistry","2018","42","18","14933","","10.1039/C8NJ02634C","","","0.71073","MoKα","","0.1261","0.0722","","","0.1793","0.2104","","","","","","1.074","","","","has coordinates","230478","2020-10-21","18:00:00",""
"7058241","8.2486","0.0002","5.9839","0.0001","20.4158","0.0007","90","","93.097","0.003","90","","1006.23","0.05","293","2","293","2","","","","","","","","4","I 1 a 1","I -2ya","9","selenocyanate","2-(selenocyanatomethyl)naphthalene","","- C12 H9 N Se -","- C12 H9 N Se -","- C48 H36 N4 Se4 -","4","1","","Nasim, Muhammad Jawad; Witek, Karolina; Kincses, Annamária; Abdin, Ahmad Yaman; Żesławska, Ewa; Marć, Małgorzata Anna; Gajdács, Márió; Spengler, Gabriella; Nitek, Wojciech; Latacz, Gniewomir; Karczewska, Elżbieta; Kieć-Kononowicz, Katarzyna; Handzlik, Jadwiga; Jacob, Claus","Pronounced activity of aromatic selenocyanates against multidrug resistant ESKAPE bacteria","New Journal of Chemistry","2019","43","15","6021","","10.1039/C9NJ00563C","","x-ray","0.71073","MoKα","","0.0399","0.037","","","0.0923","0.0948","","","","","","1.046","","","","has coordinates","301851","2025-08-21","20:33:04",""
"7059559","18.3533","0.0009","6.6978","0.0003","28.1756","0.0017","90","","95.001","0.001","90","","3450.3","0.3","293","2","293","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C50 H44 Cd2 N10 O16 -","- C50 H44 Cd2 N10 O16 -","- C100 H88 Cd4 N20 O32 -","2","0.5","","Meng, Lingshu; Zhao, Lun; Guo, Guanlin; Liu, Xin","Multifunctional polymers with interpenetrating structures: luminescence sensing, ECL behaviors, selective detection of Fe3+ ion and rapid removal of anionic dyes","New Journal of Chemistry","2020","44","21","9025","9036","10.1039/D0NJ01066A","","","0.71073","MoKα","","0.0675","0.0529","","","0.1506","0.1647","","","","","","1.129","","","","has coordinates,has disorder","257864","2020-10-21","18:00:00",""
"7060623","10.4489","0.0004","13.0298","0.0005","17.6353","0.0007","90","","102.235","0.004","90","","2346.46","0.16","105","2","105","2","","","","","","","","5","I 1 a 1","I -2ya","9","dinitrato tris(1-cyclobutyl-5H-tetrazolyl) copper(II)","dinitrato tris(1-cyclobutyl-5H-tetrazolyl) copper(II)","","- C15 H24 Cu N14 O6 -","- C15 H24 Cu N14 O6 -","- C60 H96 Cu4 N56 O24 -","4","1","","Braun, Vanessa; Wurzenberger, Maximilian H. H.; Weippert, Valentin; Stierstorfer, Jörg","Tailoring the properties of 3d transition metal complexes with different N-cycloalkyl-substituted tetrazoles","New Journal of Chemistry","2021","45","25","11042","11050","10.1039/D1NJ01675J","","x-ray","0.71073","MoKα","","0.0309","0.0269","","","0.0584","0.0604","","","","","","1.056","","","","has coordinates","301852","2025-08-21","21:15:47",""
"7062975","8.1801","0.0001","17.2524","0.0002","9.1978","0.0001","90","","101.362","0.001","90","","1272.61","0.03","100","0.1","100","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C14 H14 N6 O -","- C14 H14 N6 O -","- C56 H56 N24 O4 -","4","1","","Geng, Yanxue; Sun, Weijun; Zhang, Weixu; Li, Mengyao; Wang, Guo; Wang, Jianchun","A new class of unique quinoidal-like imidazoliumyl tetrazinides: synthesis, structure, and mechanism","New Journal of Chemistry","2024","48","8","3467","3471","10.1039/D3NJ04766K","","x-ray","1.54184","CuKα","","0.0381","0.038","","","0.0965","0.0966","","","","","","1.057","","","","has coordinates","290231","2024-03-04","20:34:47",""
"7118236","17.234","","15.87","","18.335","","90","","103.071","","90","","4884.76","","","","","","","","","","","","","6","I 1 a 1","I -2ya","9","","(Mn ((H2 N C) (N H) (N H C) (N H) (N H2))3)2 (S O4) (N O3)6 (H2 O)5","","- C12 H30 Mn2 N36 O27 S -","- C12 H30 Mn2 N36 O27 S -","- C48 H120 Mn8 N144 O108 S4 -","4","1","","Das, G.; Bharadwaj, P.K.; Ghosh, D.; Chaudhuri, B.; Banerjee, R.","Synthesis and structure of the (Mn(IV) (biguanide)3)(4+) ion: the simplest source for water-stable manganese(IV)","Chemical Communications","2001","2001","","323","324","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7119490","9.6757","0.0003","24.7111","0.0007","12.3147","0.0004","90","","93.511","0.003","90","","2938.88","0.16","150","","150","","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C32 H27 Cl3 N2 O3 P S -","- C32 H27 Cl3 N2 O3 P S -","- C128 H108 Cl12 N8 O12 P4 S4 -","4","1","","Thrimurtulu, Neetipalli; Nallagonda, Rajender; Volla, Chandra M. R.","Cobalt-catalyzed aryl C-H activation and highly regioselective intermolecular annulation of sulfonamides with allenes.","Chemical communications (Cambridge, England)","2017","53","11","1872","1875","10.1039/c6cc08622e","","x-ray","0.71073","MoKα","","0.0715","0.066","","","0.1765","0.1851","","","","","","1.101","","","","has coordinates","191490","2020-10-21","18:00:00",""
"7120919","17.435","0.002","19.1274","0.0019","22.985","0.003","90","","110.64","0.013","90","","7173.2","1.6","293","2","293","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C36 H33 N8 Ni O10 -","- C36 H32.5 N8 Ni O10 -","- C288 H260 N64 Ni8 O80 -","8","2","","Yang, Jing-Mei; Zhu, Yan-Hong; Chen, Sheng; Lu, Xing; Wu, Yi-Ming; Ma, Feng-E; Li, Liang-Ping; Yang, Yang; Shi, Zhen-Hao; Huang, Kun-Yuan; Hong, Xue; Jiang, Ping; Peng, Yan","A β-carboline derivative-based nickel(ii) complex as a potential antitumor agent: synthesis, characterization, and cytotoxicity.","MedChemComm","2018","9","1","100","107","10.1039/c7md00428a","","x-ray","0.71073","MoKα","","0.1813","0.0733","","","0.1292","0.1877","","","","","","0.985","","","","has coordinates","230130","2020-10-21","18:00:00",""
"7120958","15.4666","0.0006","15.1699","0.0005","30.7695","0.001","90","","101.336","0.004","90","","7078.5","0.4","120","","120","","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C90 H86 Al2 D6 N4 -","- C90 H86 Al2 D6 N4 -","- C360 H344 Al8 D24 N16 -","4","1","","Urwin, Stephanie J.; Nichol, Gary S.; Cowley, Michael J.","Aluminium-mediated carbon-carbon coupling of an isonitrile.","Chemical communications (Cambridge, England)","2018","54","4","378","380","10.1039/c7cc08415c","","x-ray","1.54184","CuKα","","0.1037","0.0728","","","0.1719","0.1875","","","","","","0.916","","","","has coordinates","228184","2020-10-21","18:00:00",""
"7129315","5.447","0.0004","26.496","0.004","11.3845","0.0012","90","","102.428","0.007","90","","1604.6","0.3","293.15","","293.15","","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C15 H12 F2 N4 O2 S -","- C15 H12 F2 N4 O2 S -","- C60 H48 F8 N16 O8 S4 -","4","1","","Shi, Hong-Song; Li, Shuo-Han; Zhang, Fa-Guang; Ma, Jun-An","Catalytic regioselective construction of phenylthio- and phenoxyldifluoroalkyl tetrazoles from difluorodiazoketones","Chemical Communications","2021","","","","","10.1039/D1CC05890H","","x-ray","0.71073","MoKα","","0.0969","0.0879","","","0.2488","0.2626","","","","","","1.059","","","","has coordinates","270880","2021-11-25","22:59:22",""
"7129577","17.0368","0.0006","17.3714","0.0005","17.3317","0.0007","90","","104.214","0.004","90","","4972.3","0.3","250","2","250","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C30 H30 N2 O2 -","- C30 H30 N2 O2 -","- C240 H240 N16 O16 -","8","2","","Kumar, Rahul; Richter, Stefan; Maity, Suvendu; Sarkar, Pallavi; Chrysochos, Nicolas Dr.; Pati, Swapan K.; Ghosh, Prasanta; Schulzke, Carola; Jana, Anukul","Activation of O2 Across a C(sp3)-C(sp3) Bond","Chemical Communications","2022","","","","","10.1039/D2CC00110A","","","0.71073","MoKα","","0.0567","0.0405","","","0.0979","0.1054","","","","","","1.037","","","","has coordinates","272042","2022-01-14","22:51:38",""
"7130893","15.1465","0.0008","16.0225","0.0015","20.4295","0.0006","90","","101.789","0.004","90","","4853.3","0.5","100","2","100","2","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C47 H68 B K Mn N6 O9 -","- C47 H68 B K Mn N6 O9 -","- C188 H272 B4 K4 Mn4 N24 O36 -","4","1","","Karagiannis, Ageliki; Tyryshkin, Alexei M.; Lalancette, Roger A.; Spasyuk, Denis M.; Washington, Asmaa; Prokopchuk, Demyan E.","A Redox-active Manganate(0) Dicarbene Metalloradical","Chemical Communications","2022","","","","","10.1039/D2CC04677F","","","1.54184","CuKα","","0.0528","0.0457","","","0.1069","0.1121","","","","","","1.047","","","","has coordinates","278779","2022-10-25","21:57:06",""
"7131375","13.655","0.004","7.143","0.002","65.616","0.001","90","","90.38","0.01","90","","6400","3","293","2","293","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C36 H34 F N3 O11 -","- C36 H34 F N3 O11 -","- C288 H272 F8 N24 O88 -","8","2","","Rout, Smruti Rekha; Kenguva, Gowtham; Giri, Lopamudra; Kar, Ananya; Dandela, Rambabu","Binary to ternary drug-drug molecular adducts of the antihypertensive drug ketanserin (KTS) with advanced physicochemical properties.","Chemical communications (Cambridge, England)","2023","59","31","4640","4643","10.1039/d2cc06666a","","","0.71073","MoKα","","0.056","0.0469","","","0.1133","0.1183","","","","","","1.038","","","","has coordinates","283090","2023-05-05","00:25:21",""
"7133576","17.1231","0.0003","8.8768","0.0002","13.2163","0.0003","90","","92.837","0.002","90","","2006.39","0.07","298.69","0.1","298.69","0.1","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C17 H19 B Cu N6 O2 S -","- C17 H19 B Cu N6 O2 S -","- C68 H76 B4 Cu4 N24 O8 S4 -","4","1","","Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian","Enhancing CO<sub>2</sub> electroreduction to ethylene <i>via</i> microenvironment regulation in boron-imidazolate frameworks.","Chemical communications (Cambridge, England)","2024","60","74","10204","10207","10.1039/d4cc02928c","","x-ray","1.3405","GaKα","","0.048","0.0458","","","0.1247","0.1269","","","","","","1.04","","","","has coordinates","295137","2024-10-06","06:03:12",""
"7133577","12.9474","0.0002","8.9144","0.0001","17.0439","0.0003","90","","94.799","0.001","90","","1960.28","0.05","100","0.3","100","0.3","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C17 H19 B Cu N6 O2 S -","- C17.004 H19.004 B Cu N6 O2 S0.996 -","- C68.016 H76.016 B4 Cu4 N24 O8 S3.984 -","4","1","","Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian","Enhancing CO<sub>2</sub> electroreduction to ethylene <i>via</i> microenvironment regulation in boron-imidazolate frameworks.","Chemical communications (Cambridge, England)","2024","60","74","10204","10207","10.1039/d4cc02928c","","x-ray","1.3405","GaKα","","0.0518","0.0496","","","0.1197","0.1209","","","","","","1.054","","","","has coordinates,has disorder","295137","2024-10-06","06:03:14",""
"7133578","12.6893","0.0003","8.8027","0.0002","17.1269","0.0004","90","","92.777","0.002","90","","1910.83","0.08","103.2","0.4","103.2","0.4","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C18 H19 B Cu N6 O3 -","- C17 H19 B Cu N6 O3 -","- C68 H76 B4 Cu4 N24 O12 -","4","1","","Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian","Enhancing CO<sub>2</sub> electroreduction to ethylene <i>via</i> microenvironment regulation in boron-imidazolate frameworks.","Chemical communications (Cambridge, England)","2024","60","74","10204","10207","10.1039/d4cc02928c","","x-ray","1.3405","GaKα","","0.0279","0.0267","","","0.0674","0.0677","","","","","","1.044","","","","has coordinates","295137","2024-10-06","06:03:14",""
"7133579","12.5552","0.0002","8.8103","0.0001","17.1609","0.0002","90","","92.038","0.001","90","","1897.05","0.04","100","0.3","100","0.3","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C17 H19 B Cu N6 O3 -","- C17 H19 B Cu N6 O3 -","- C68 H76 B4 Cu4 N24 O12 -","4","1","","Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian","Enhancing CO<sub>2</sub> electroreduction to ethylene <i>via</i> microenvironment regulation in boron-imidazolate frameworks.","Chemical communications (Cambridge, England)","2024","60","74","10204","10207","10.1039/d4cc02928c","","x-ray","1.3405","GaKα","","0.0395","0.0383","","","0.0993","0.1","","","","","","1.051","","","","has coordinates","295137","2024-10-06","06:03:14",""
"7134086","18.8852","0.0004","10.4643","0.0002","32.3771","0.0006","90","","106.267","0.002","90","","6142.2","0.2","100","0.1","100","0.1","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C34 H34 Au N3 S2 -","- C34 H34 Au N3 S2 -","- C272 H272 Au8 N24 S16 -","8","2","","Chakraborty, Supratim; Gorski, Aleksander; Danylyuk, Oksana; Niemirowicz-Laskowska, Katarzyna; Car, Halina; Michalak, Michał","NHC-Au-xanthate complexes.","Chemical communications (Cambridge, England)","2025","61","8","1697","1700","10.1039/d4cc05193a","","","0.71073","MoKα","","0.0376","0.0367","","","0.0859","0.087","","","","","","0.985","","","","has coordinates","298001","2025-03-04","18:14:26",""
"7134313","9.8139","0.0007","17.3013","0.0011","26.7081","0.0018","90","","98.701","0.006","90","","4482.7","0.5","99.99","0.1","99.99","0.1","","","","","","","","5","I 1 a 1","I -2ya","9","","(Bn)2NC(=Se)PPh2","","- C27 H24 N P Se -","- C27 H24 N P Se -","- C216 H192 N8 P8 Se8 -","8","2","","Masuda, Ryosuke; Yano, Tamaki; Kusama, Hiroyuki","Selenoamides with two reactive sites: synthesis, structures, and dual reactivity of (selenocarbamoyl)phosphines.","Chemical communications (Cambridge, England)","2025","61","26","4955","4958","10.1039/d5cc00607d","","x-ray","0.71073","MoKα","","0.1012","0.0619","","","0.1309","0.148","","","","","","1.025","","","","has coordinates","298762","2025-04-05","02:06:43",""
"7134995","5.8439","0.0002","38.1781","0.0014","9.1909","0.0005","90","","94.124","0.004","90","","2045.26","0.15","150","0.1","150","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C27 H22 N2 O2 -","- C27 H22 N2 O2 -","- C108 H88 N8 O8 -","4","1","","Kumar, Pravin; Dash, Om Prakash; Volla, Chandra M. R.","Cobalt-catalyzed regioselective (4+2)-annulation of benzamides with allenyl carbinol acetates: access to 3-vinylisoquinolinones.","Chemical communications (Cambridge, England)","2025","61","87","16962","16965","10.1039/d5cc04210k","","x-ray","0.71073","MoKα","","0.0492","0.0454","","","0.1228","0.1273","","","","","","1.061","","","","has coordinates","303585","2025-11-29","17:58:27",""
"7154823","11.562","0.006","6.267","0.002","19.695","0.01","90","","95.75","0.03","90","","1419.9","1.1","173","","173","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C15 H18 F4 O -","- C15 H18 F4 O -","- C60 H72 F16 O4 -","4","1","","Bykova, Tetiana; Al-Maharik, Nawaf; Slawin, Alexandra M. Z.; O'Hagan, David","Multicomponent reactions of methyl substituted all-cis tetrafluorocyclohexane aldehydes.","Organic & biomolecular chemistry","2016","14","3","1117","1123","10.1039/c5ob02334c","","","0.71075","MoKα","","0.0274","0.0264","","","0.0688","0.0694","","","","","","0.982","","","","has coordinates","301861","2025-08-22","11:12:26",""
"7159628","12.3458","0.00014","27.6089","0.0003","18.0509","0.0002","90","","105.937","0.0012","90","","5916.23","0.12","100","2","100.03","0.12","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C23 H27 N O2 S -","- C23 H27 N O2 S -","- C276 H324 N12 O24 S12 -","12","3","","Fresia, Marvin; Dierks, Alexandra; Jones, Peter G.; Lindel, Thomas","Synthesis of the indeno[1,2-<i>b</i>]indole core of janthitrem B.","Organic & biomolecular chemistry","2023","21","45","9065","9069","10.1039/d3ob01566a","","x-ray","1.54184","CuKα","","0.0305","0.0297","","","0.0784","0.0789","","","","","","1.04","","","","has coordinates","288900","2024-01-06","09:45:57",""
"7160040","7.2634","0.0002","24.2647","0.0007","14.6681","0.0004","90","","95.182","0.002","90","","2574.6","0.12","100.04","0.1","100.04","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C32 H30 N2 O4 -","- C32 H30 N2 O4 -","- C128 H120 N8 O16 -","4","1","","Saha, Ratnakar; Hembram, Bhairab Chand; Panda, Surajit; Jana, Narayan Ch; Bagh, Bidraha","Iron- and base-catalyzed <i>C</i>(α)-alkylation and one-pot sequential alkylation-hydroxylation of oxindoles with secondary alcohols.","Organic & biomolecular chemistry","2024","22","31","6321","6330","10.1039/d4ob00957f","","x-ray","1.54184","CuKα","","0.0485","0.0436","","","0.1102","0.1155","","","","","","1.074","","","","has coordinates","294633","2024-09-06","01:57:00",""
"7160083","10.83365","0.00016","14.19083","0.00019","11.90925","0.00015","90","","97.2955","0.0013","90","","1816.09","0.04","103","6","103","6","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C19 H25 N3 O2 -","- C19 H25 N3 O2 -","- C76 H100 N12 O8 -","4","1","","Chiu, Wei-Jung; Chu, Ting-Yen; Sun, Chung-Ming","Combinatorial synthesis of substituted pyrazolo-fused quinazolines by the Rh(III)-catalyzed [5 + 1] annulation of phenyl-1<i>H</i>-pyrazol-5-amine with alkynoates and alkynamides.","Organic & biomolecular chemistry","2024","22","33","6841","6846","10.1039/d4ob00516c","","x-ray","1.54184","CuKα","","0.0265","0.0259","","","0.0686","0.069","","","","","","1.046","","","","has coordinates","294628","2024-09-06","01:55:13",""
"7160636","9.3268","0.0005","15.1541","0.0006","14.1675","0.0007","90","","108.462","0.006","90","","1899.37","0.17","130","2","130","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C23 H18 N2 O2 S -","- C23 H18 N2 O2 S -","- C92 H72 N8 O8 S4 -","4","1","","Chang, Meng-Yang; Ou, Chen-Yo","One-pot synthesis of sulfonyl 3,6-diarylpyridazines <i>via</i> tandem condensation of α-sulfonyl ketones with methyl ketones.","Organic & biomolecular chemistry","2025","23","31","7314","7319","10.1039/d5ob01051a","","x-ray","0.71073","MoKα","","0.046","0.0418","","","0.0965","0.0984","","","","","","1.012","","","","has coordinates","302757","2025-10-06","10:27:32",""
"7216915","6.077","0.001","83.01","0.02","6.219","0.001","90","","117.14","0.01","90","","2791.8","1","293","2","293","2","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C34 H44 O4 -","- C34 H44 O4 -","- C136 H176 O16 -","4","1","","Opris, Dorina; Grosu, Ion; Toupet, Loïc; Plé, Gérard; Terec, Anamaria; Mager, Sorin; Muntean, Luminita","Synthesis and stereochemistry of new tetraspiro-1,3-dioxanes","Journal of the Chemical Society, Perkin Transactions 1","2001","","19","2413","","10.1039/b104604g","","","0.71069","MoKα","","0.0781","0.0382","","","0.0875","0.0996","","","","","","1.015","","","","has coordinates","301864","2025-08-22","15:14:36",""
"7218151","7.1626","0.0002","14.9639","0.0003","7.9231","0.0002","90","","109.394","0.003","90","","801.02","0.04","104.8","0.4","104.8","0.4","","","","","","","","4","I 1 a 1","I -2ya","9","2-ethylpyridine-4-carbothioamide","","","- C8 H10 N2 S -","- C8 H10 N2 S -","- C32 H40 N8 S4 -","4","1","","Gnanasekaran, Rajalakshmi; Pavan, Mysore Srinivas; Kumaradhas, Poomani","Charge Density Distribution and Electrostatic Interactions of Ethionamide: An Inhibitor of enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis","RSC Adv.","2014","","","","","10.1039/C4RA07953A","","x-ray","0.7107","MoKα","","0.0191","0.0179","","","","0.042","","","","","","1.1847","","","","has coordinates","301864","2025-08-22","15:14:37",""
"7226253","13.4472","0.0005","9.318","0.0004","11.5805","0.0004","90","","90.109","0.004","90","","1451.05","0.1","173","","173","","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C17 H19 N O2 -","- C17 H19 N O2 -","- C68 H76 N4 O8 -","4","1","","Kumar, Prashant; Griffiths, Kieran; Lymperopoulou, Smaragda; Kostakis, George E.","Tetranuclear Zn2Ln2 Coordination Clusters as catalysts in Petasis Borono-Mannich Multicomponent Reaction","RSC Adv.","2016","","","","","10.1039/C6RA17209A","","x-ray","1.54184","CuKα","","0.0424","0.0413","","","0.1052","0.1061","","","","","","1.037","","","","has coordinates","301865","2025-08-22","16:17:04",""
"7229601","33.0045","0.0005","10.85381","0.00018","26.7343","0.0004","90","","106.511","0.0016","90","","9182","0.3","173","2","173","2","","","","","","","","8","I 1 a 1","I -2ya","9","","","","- C94 H88 F12 N2 O P6 Pd2 S4 -","- C90 H78 F12 N2 P6 Pd2 S4 -","- C360 H312 F48 N8 P24 Pd8 S16 -","4","1","","Jantan, Khairil Anuar; Kwok, Chuek Yee; Chan, Kuang Wen; Marchiò, Luciano; White, Andrew J. P.; Deplano, Paola; Serpe, Angela; Wilton-Ely, James","From recovered metal waste to high-performance palladium catalysts","Green Chemistry","2017","","","","","10.1039/C7GC02678A","","","1.54184","CuKα","","0.0402","0.0373","","","0.0954","0.0986","","","","","","1.041","","","","has coordinates","203408","2020-10-21","18:00:00",""
"7230159","19.9026","0.0002","6.7671","0.0001","23.9113","0.0002","90","","104.552","0.001","90","","3117.13","0.06","100","2","100","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C16 H10 Cl2 N3 O4 -","- C16 H10 Cl2 N3 O4 -","- C128 H80 Cl16 N24 O32 -","8","2","","Molčanov, Krešimir; Stalke, Dietmar; Šantić, Ana; Demeshko, Serhiy; Stilinović, Vladimir; Mou, Zhongyu; Kertesz, Miklos; Kojić-Prodić, Biserka","Probing semiconductivity in crystals of stable semiquinone radicals: organic salts of 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radical anions","CrystEngComm","2018","20","13","1862","","10.1039/C7CE02146A","","","1.54179","CuKα","","0.0335","0.0332","","","","0.087","","","","","","0.898","","","","has coordinates","229055","2020-10-21","18:00:00",""
"7230712","8.5126","0.0019","22.934","0.016","11.454","0.004","90","","100.85","0.03","90","","2196.2","1.8","130","1","130","1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C25 H26 N4 O4 -","- C25 H26 N4 O4 -","- C100 H104 N16 O16 -","4","1","","Kalinowska-Tłuścik, Justyna; Staroń, Jakub; Krawczuk, Anna; Mordalski, Stefan; Warszycki, Dawid; Satała, Grzegorz; Hogendorf, Adam S.; Bojarski, Andrzej J.","The effect of the intramolecular C–H⋯O interactions on the conformational preferences of bis-arylsulfones – 5-HT6 receptor antagonists and beyond","RSC Advances","2018","8","33","18672","","10.1039/C8RA03107J","","","0.71073","MoKα","","0.2077","0.0789","","","0.1682","0.2356","","","","","","0.935","","","","has coordinates","301866","2025-08-22","21:38:16",""
"7232443","12.71311","0.00016","23.6491","0.0003","22.677","0.0003","90","","101.732","0.0012","90","","6675.49","0.15","100.02","0.1","100.02","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","2,5-diphenyl-1,3,4-oxadiazole","","- C14 H10 N2 O -","- C14 H10 N2 O -","- C336 H240 N48 O24 -","24","6","","Aksenov, Alexander V.; Khamraev, Vladislav; Aksenov, Nicolai A.; Kirilov, Nikita K.; Domenyuk, Dmitriy A.; Zelensky, Vladimir A.; Rubin, Michael","Electrophilic activation of nitroalkanes in efficient synthesis of 1,3,4-oxadiazoles","RSC Advances","2019","9","12","6636","","10.1039/C9RA00976K","","x-ray","1.54184","CuKα","","0.0777","0.0768","","","0.1996","0.2005","","","","","","1.033","","","","has coordinates,has disorder","301866","2025-08-22","21:38:24",""
"7232845","12.0058","0.0009","3.7726","0.0006","24.477","0.003","90","","93.046","0.011","90","","1107.1","0.2","294","2","294","1","","","","","","","","5","I 1 a 1","I -2ya","9","CmmCl","3-Chlorophenyl-N-3-pyridylcarbamate","","- C12 H9 Cl N2 O2 -","- C12 H9 Cl N2 O2 -","- C48 H36 Cl4 N8 O8 -","4","1","","Mocilac, Pavle; Gallagher, John F.","Monohalogenated carbamates where hydrogen bonding rules without halogen bonding: is there a link between poor carbamate crystal growth and Z′ > 1?","CrystEngComm","2019","21","27","4048","","10.1039/C9CE00318E","","","0.71073","MoKα","","0.1426","0.0808","","","0.1828","0.233","","","","","","1.046","","","","has coordinates","301866","2025-08-22","21:38:25",""
"7237302","22.4498","0.0004","15.6306","0.0002","22.1378","0.0003","90","","92.948","0.002","90","","7758","0.2","100","0.1","100","0.1","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C28 H12 La4 Mo12 N4 O74 Si -","- C28 H12 La4 Mo12 N4 O74 Si -","- C112 H48 La16 Mo48 N16 O296 Si4 -","4","1","","Kaczmarek, Anna M.","Eu3+/Tb3+ and Dy3+ POM@MOFs and 2D coordination polymers based on pyridine-2,6-dicarboxylic acid for ratiometric optical temperature sensing","Journal of Materials Chemistry C","2018","6","22","5916","","10.1039/C8TC01062E","","x-ray","0.71073","MoKα","","0.0522","0.0505","","","0.1272","0.1294","","","","","","1.054","","","","has coordinates","237578","2020-10-21","18:00:00",""
"7244806","8.3016","0.0002","11.7965","0.0003","30.4956","0.0006","90","","95.177","0.002","90","","2974.25","0.12","149.99","0.1","149.99","0.1","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C22 H35 N7 O8 S2 -","- C22 H35 N7 O8 S2 -","- C88 H140 N28 O32 S8 -","4","1","","Qin, Shu-Qin; Gan, Qian-Ying; Xu, Wei; Jiang, Ren-Wang","Hybrid interaction network of guanidinium-biphenyldisulfonic acid for the structure determination of liquid molecules","CrystEngComm","2022","","","","","10.1039/D2CE00228K","","x-ray","1.54184","CuKα","","0.0406","0.0397","","","0.1048","0.1066","","","","","","1.047","","","","has coordinates","274566","2022-04-18","22:41:45",""
"7245533","25.56024","0.00012","8.05461","0.00004","24.62605","0.0001","90","","91.1507","0.0004","90","","5068.93","0.04","170","2","170","0.1","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C45 H18 Cl F24 I4 N3 -","- C45 H18 Cl F24 I4 N3 -","- C180 H72 Cl4 F96 I16 N12 -","4","1","","Stoesser, Julian; Engelage, Elric; Huber, Stefan","Co-crystallization studies of the syn- and anti-atropisomers of triphenyl-based perfluorinated halogen bond donors with halides","CrystEngComm","2022","","","","","10.1039/D2CE00973K","","x-ray","1.54184","CuKα","","0.0324","0.0323","","","0.0798","0.0798","","","","","","1.034","","","","has coordinates","278090","2022-09-22","22:37:53",""
"7248119","7.3252","0.0001","22.6642","0.0002","23.2798","0.0002","90","","92.451","0.001","90","","3861.37","0.07","100","2","100","2","","","","","","","","3","I 1 a 1","I -2ya","9","","","","- C52 H38 O6 -","- C52 H38 O6 -","- C208 H152 O24 -","4","1","","Younes, Eyad A.; Hammad, Yamen J.; Salami, Fatemeh; Rasras, Anas J.; Al-Qawasmeh, Raed A.; Zhao, Yuming","Electron-donating arene-substituted pentacenedione derivatives: a study of structural, electronic, and electrochemical properties","RSC Advances","2024","14","8","5331","5339","10.1039/D3RA05173K","","x-ray","1.54184","CuKα","","0.0449","0.0434","","","0.1115","0.1127","","","","","","1.056","","","","has coordinates","289779","2024-02-10","02:24:16",""
"7248985","15.723","0.0016","14.3769","0.0009","23.665","0.002","90","","105.339","0.01","90","","5158.9","0.8","295","4","295","4","","","","","","","","5","I 1 a 1","I -2ya","9","","1-(1-hydroxy-4-methyl-2-(4-(trifluoromethyl)phenyl)-1H-imidazol-5-yl)ethan-1-one 4-acetyl-5-methyl-2-(4-(trifluoromethyl)phenyl)-1H-imidazole 3-oxide","","- C13 H11 F3 N2 O2 -","- C13 H11 F3 N2 O2 -","- C208 H176 F48 N32 O32 -","16","4","","Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A.","2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus.","RSC Medicinal Chemistry","2024","","","","","10.1039/D4MD00181H","","","0.71073","MoKα","","0.0993","0.0515","","","0.1119","0.1299","","","","","","1.001","","","","has coordinates,has disorder","293315","2024-07-09","00:04:59",""
"7249708","7.2517","0.0002","21.6583","0.0005","8.7412","0.0003","90","","112.434","0.003","90","","1268.99","0.07","301.09","0.1","301.09","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C11 H17 N5 O4 -","- C11 H17 N5 O4 -","- C44 H68 N20 O16 -","4","1","","Li, Qi; Xie, Yifei; Wang, Zhipeng; Li, Shuang; Yang, Shiying; Yang, Dezhi; Zhang, Li; Du, Guanhua; Lu, Yang","Optimization of physicochemical properties of theophylline by forming cocrystals with amino acids","RSC Advances","2024","14","54","40006","40017","10.1039/D4RA06804A","","x-ray","1.54184","CuKα","","0.0423","0.0416","","","0.1127","0.1139","","","","","","1.085","","","","has coordinates","296939","2024-12-21","02:00:46",""
"7250286","26.5565","0.0008","3.81","0.0001","25.8471","0.0009","90","","105.206","0.003","90","","2523.66","0.14","100","2","100","2","","","","","","","","5","I 1 a 1","I -2ya","9","","","","- C30 H20 Ag N9 O3 -","- C30 H20 Ag N9 O3 -","- C120 H80 Ag4 N36 O12 -","4","1","","Elzein, Ahmed; Al Jomeh, Ghadah Abdullah S.; Tizzard, Graham J.; Coles, Simon J.; Banti, Christina N.; Hadjikakou, Sotiris K.; Kostakis, George E.","Investigating the antimicrobial activity of 1-heteroaryl benzotriazole silver compounds","RSC Advances","2025","15","15","11431","11440","10.1039/D5RA01072A","","x-ray","1.0402","Synchrotron","","0.0837","0.0623","","","0.154","0.1733","","","","","","1.015","","","","has coordinates","299288","2025-04-12","01:23:03",""
"7707350","15.7781","0.0001","25.0018","0.0002","16.2838","0.0001","90","","91.911","0.001","90","","6420.08","0.08","100","2","100","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C62 H65 Br4 Co2 N11 O4 -","- C62 H65 Br4 Co2 N11 O4 -","- C248 H260 Br16 Co8 N44 O16 -","4","1","","Wang, Kuiyuan; Prior, Timothy J.; Hughes, David L.; Arbaoui, Abdessamad; Redshaw, Carl","Coordination chemistry of [2 + 2] Schiff-base macrocycles derived from the dianilines [(2-NH<sub>2</sub>C<sub>6</sub>H<sub>4</sub>)<sub>2</sub>X] (X = CH<sub>2</sub>CH<sub>2</sub>, O): structural studies and ROP capability towards cyclic esters.","Dalton transactions (Cambridge, England : 2003)","2021","50","23","8057","8069","10.1039/d1dt00711d","","","0.71073","MoKα","","0.0381","0.0315","","","0.0618","0.0637","","","","","","1.023","","","","has coordinates,has disorder","267192","2021-07-05","17:43:46",""
"7710758","15.6165","0.0003","10.3077","0.0002","13.0408","0.0003","90","","100.817","0.002","90","","2061.88","0.07","150","2","150","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C18 H32 F6 P2 -","- C18 H32 F6 P2 -","- C72 H128 F24 P8 -","4","1","","Sinclair, Matthew J. G.; Chaplin, Adrian B.","Heterolytic carbon–iodine bond cleavage by a palladium(i) metalloradical","Dalton Transactions","2022","","","","","10.1039/D2DT02152H","","x-ray","1.54184","CuKα","","0.0284","0.0266","","","0.0684","0.0695","","","","","","1.053","","","","has coordinates","276841","2022-07-23","00:17:34",""
"7710783","19.06","0.004","38.289","0.008","28.618","0.008","90","","112.1","0.006","90","","19351","8","100","2","100","2","","","","","","","","7","I 1 a 1","I -2ya","9","","1-PMe3","","- C67 H69 B2 Br4 N2 P5 W -","- C67 H69 B2 Br4 N2 P5 W -","- C804 H828 B24 Br48 N24 P60 W12 -","12","3","","Haufe, Lisa C.; Arrowsmith, Merle; Dietz, Maximilian; Gärtner, Annalena; Bertermann, Rüdiger; Braunschweig, Holger","Spontaneous N<sub>2</sub>-diboranylation of [W(N<sub>2</sub>)<sub>2</sub>(dppe)<sub>2</sub>] with B<sub>2</sub>Br<sub>4</sub>(SMe<sub>2</sub>)<sub>2</sub>.","Dalton transactions (Cambridge, England : 2003)","2022","","","","","10.1039/d2dt02135h","","","0.71073","MoKα","","0.0382","0.0302","","","0.0567","0.0596","","","","","","1.026","","","","has coordinates,has disorder","276847","2022-07-23","00:26:58",""
"7713448","13.868","0.003","15.384","0.005","14.66","0.009","90","","110.85","0.03","90","","2923","2","296.15","","296.15","","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C19 H45 I2 Mg N3 P2 -","- C19 H45 I2 Mg N3 P2 -","- C76 H180 I8 Mg4 N12 P8 -","4","1","","Li, Yafei; Chen, Pengfei; Zhu, Qin; Zhu, Congqing","Magnesium Complexes Supported by Dianionic Double Layer Nitrogen-Phosphorus Ligand: Synthesis and Reactivity Study","Dalton Transactions","2023","","","","","10.1039/D3DT01657A","","","0.71073","MoKα","","0.1411","0.0545","","","0.0682","0.0809","","","","","","0.943","","","","has coordinates,has disorder","285189","2023-07-12","23:05:04",""
"7713698","8.2607","0.0001","9.1353","0.0001","12.5011","0.0002","90","","96.679","0.001","90","","936.98","0.02","100","0.1","100","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C4 H8 N6 O7 -","- C4 H8 N6 O7 -","- C16 H32 N24 O28 -","4","1","","Lal, Sohan; Staples, Richard J.; Shreeve, Jean'ne M.","Trinitromethyl-Triazolone (TNMTO): A Highly Dense Oxidizer","Dalton Transactions","2023","","","","","10.1039/D3DT02232C","","x-ray","1.54184","CuKα","","0.0295","0.0286","","","0.0756","0.0765","","","","","","1.065","","","","has coordinates","285605","2023-08-09","22:50:56",""
"7714372","28.3061","0.0004","22.1383","0.0002","70.1304","0.0009","90","","98.3311","0.0013","90","","43483.4","0.9","100","2","100","2","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C347 H201 F39 Fe8 N83 O87 S13 -","- C347 H201 F39 Fe8 N83 O87 S13 -","- C1388 H804 F156 Fe32 N332 O348 S52 -","4","1","","Li, Weiyang; Li, Xiaochun; Robeyns, Koen; Wolff, Mariusz; Kfoury, Joseph; Oláh, Julianna; Herchel, Radovan; Demeshko, Serhiy; Meyer, Franc; Garcia, Yann","Spin-state versatility in FeII4L<sub>6</sub> supramolecular cages with a pyridyl-hydrazone ligand scaffold modulated by solvents and counter anions.","Dalton transactions (Cambridge, England : 2003)","2024","53","4","1449","1459","10.1039/d3dt02474a","","","0.71073","MoKα","","0.0883","0.0748","","","0.188","0.1987","","","","","","1.141","","","","has coordinates","289511","2024-02-04","11:59:18",""
"7715516","9.1465","0.0003","43.3899","0.0011","11.3765","0.0006","90","","100.294","0.004","90","","4442.3","0.3","150","2","150","0.1","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C46 H38 Fe Ni O6 P2 S2 -","- C46 H38 Fe Ni O6 P2 S2 -","- C184 H152 Fe4 Ni4 O24 P8 S8 -","4","1","","Kushwaha, Aparna; Srivastava, Devyani; Prakash, Om; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Muddassir, Mohd; Kumar, Abhinav","1,1'-Bis-(diphenylphosphino)ferrocene appended d<sup>8</sup>- and d<sup>10</sup>-configuration based thiosquarates: the molecular and electronic configurational insights into their sensitization and co-sensitization properties for dye sensitized solar cells.","Dalton transactions (Cambridge, England : 2003)","2024","53","15","6818","6829","10.1039/d4dt00151f","","x-ray","1.54184","CuKα","","0.0583","0.0483","","","0.1208","0.1317","","","","","","0.997","","","","has coordinates","291654","2024-05-05","03:14:01",""
"7716303","8.1724","0.001","26.209","0.002","23.09","0.002","90","","91.734","0.006","90","","4943.4","0.8","250","","250.15","","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C48 H25 Cu Fe N4 O9 -","- C48 H25 Cu Fe N4 O9 -","- C192 H100 Cu4 Fe4 N16 O36 -","4","1","","Zhang, Zhitao; Shen, Kesheng; Zhang, Qian; Duan, Chunying; Jing, Xu","A novel porphyrin MOF catalyst for efficient conversion of CO<sub>2</sub> with propargyl amines.","Dalton transactions (Cambridge, England : 2003)","2024","53","24","10060","10064","10.1039/d4dt01063a","","","0.71073","MoKα","","0.1972","0.1352","","","0.3214","0.3778","","","","","","1.023","","","","has coordinates","293004","2024-07-05","15:57:27",""
"7716952","11.8216","0.0006","12.1877","0.0005","13.353","0.0005","90","","91.81","0.03","90","","1922.92","0.15","300","","300","","","","","","","","","5","I 1 a 1","I -2ya","9","","Cadmium Octacyanotungstate (IV) hydrate","","- C8 Cd2 N8 O6 W -","- C8 Cd2 N8 O6 W -","- C32 Cd8 N32 O24 W4 -","4","1","","Mojica, R.; Avila, Y.; Morgado, P.; Vázquez, M C; Rodríguez-Hernández, J; Crespo, P. M.; Reguera, E.","Impact of metal exchange on the electronic structure and optical properties of isostructural octa-coordinated Mo<sup>IV</sup>/Cd<sup>II</sup> and W<sup>IV</sup>/Cd<sup>II</sup> polynuclear cyanide polymers.","Dalton transactions (Cambridge, England : 2003)","2024","53","36","15350","15358","10.1039/d4dt01694g","powder diffraction","","","CuKa","","","","","","","","","18.3872","1.564","","","","","","","has coordinates","295250","2024-10-06","08:00:05",""
"7716953","11.8123","0.0006","12.2011","0.0005","13.372","0.005","90","","91.91","0.03","90","","1926.1","0.7","300","","300","","","","","","","","","5","I 1 a 1","I -2ya","9","","Cadmium Octacyanomolybdate (IV) hydrate","","- C8 Cd2 Mo N8 O6 -","- C8 Cd2 Mo N8 O6 -","- C32 Cd8 Mo4 N32 O24 -","4","1","","Mojica, R.; Avila, Y.; Morgado, P.; Vázquez, M C; Rodríguez-Hernández, J; Crespo, P. M.; Reguera, E.","Impact of metal exchange on the electronic structure and optical properties of isostructural octa-coordinated Mo<sup>IV</sup>/Cd<sup>II</sup> and W<sup>IV</sup>/Cd<sup>II</sup> polynuclear cyanide polymers.","Dalton transactions (Cambridge, England : 2003)","2024","53","36","15350","15358","10.1039/d4dt01694g","powder diffraction","","","CuKa","","","","","","","","","20.9757","1.564","","","","","","","has coordinates","295250","2024-10-06","08:00:05",""
"7719409","7.8924","0.0002","22.0766","0.0005","14.9236","0.0004","90","","90.603","0.002","90","","2600.1","0.11","110","9","110","9","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C21 H24 Cl Fe I2 N4 O6 -","- C21 H24 Cl Fe I2 N4 O6 -","- C84 H96 Cl4 Fe4 I8 N16 O24 -","4","1","","Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G.","Symmetric and asymmetric ligands for Fe<sup>III</sup> spin crossover - the influence of the <i>C</i><sub>2</sub> axis.","Dalton transactions (Cambridge, England : 2003)","2025","54","38","14522","14532","10.1039/d5dt01833a","","","0.71073","MoKα","","0.0487","0.0448","","","0.11","0.1144","","","","","","1.046","","","","has coordinates","302694","2025-10-06","09:52:10",""
"7719411","8.27495","0.00006","20.54207","0.00013","14.3804","0.00009","90","","91.366","0.0006","90","","2443.75","0.03","100","2","100","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C21 H24 Cl3 Fe N4 O6 -","- C21 H24 Cl3 Fe N4 O6 -","- C84 H96 Cl12 Fe4 N16 O24 -","4","1","","Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G.","Symmetric and asymmetric ligands for Fe<sup>III</sup> spin crossover - the influence of the <i>C</i><sub>2</sub> axis.","Dalton transactions (Cambridge, England : 2003)","2025","54","38","14522","14532","10.1039/d5dt01833a","","","1.54184","CuKα","","0.0226","0.0223","","","0.0576","0.0579","","","","","","1.045","","","","has coordinates","302694","2025-10-06","09:52:10",""
"7719412","7.6181","0.0002","20.5538","0.0004","15.0666","0.0003","90","","96.636","0.002","90","","2343.34","0.09","105","2","105","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C21 H24 Cl2 Fe N5 O5 -","- C21 H24 Cl2 Fe N5 O5 -","- C84 H96 Cl8 Fe4 N20 O20 -","4","1","","Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G.","Symmetric and asymmetric ligands for Fe<sup>III</sup> spin crossover - the influence of the <i>C</i><sub>2</sub> axis.","Dalton transactions (Cambridge, England : 2003)","2025","54","38","14522","14532","10.1039/d5dt01833a","","","0.71073","MoKα","","0.0359","0.0307","","","0.0623","0.0652","","","","","","1.048","","","","has coordinates","302694","2025-10-06","09:52:10",""
"7719413","8.12715","0.00004","21.06361","0.0001","14.63035","0.00007","90","","91.2897","0.0004","90","","2503.89","0.02","100","2","100","2","","","","","","","","7","I 1 a 1","I -2ya","9","","","","- C21 H24 Br2 Cl Fe N4 O6 -","- C21 H24 Br2 Cl Fe N4 O6 -","- C84 H96 Br8 Cl4 Fe4 N16 O24 -","4","1","","Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G.","Symmetric and asymmetric ligands for Fe<sup>III</sup> spin crossover - the influence of the <i>C</i><sub>2</sub> axis.","Dalton transactions (Cambridge, England : 2003)","2025","54","38","14522","14532","10.1039/d5dt01833a","","x-ray","1.54184","CuKα","","0.0217","0.0215","","","0.0562","0.0564","","","","","","1.033","","","","has coordinates","302694","2025-10-06","09:52:10",""
"8101437","10.1828","0.001","40.6683","0.001","13.2016","0.001","90","","109.817","0.01","90","","5143.3","0.7","190","2","190","2","","","","","","","","6","I 1 a 1","I -2ya","9","","","","- C14 H19 Cu N3 O3 S -","- C14 H19 Cu N3 O3 S -","- C168 H228 Cu12 N36 O36 S12 -","12","3","","Warda, Salam A.","Crystal structure of (N-ethylthiourea-S)(2,2-dimethyl-N-salicylideneglycinato- O,N,O')copper(II), C~14~H~19~CuN~3~O~3~S","Zeitschrift für Kristallographie - New Crystal Structures","1999","214","1","74","76","","","","","","","","0.0321","","","0.0494","","","","","","","","","","","has coordinates","176728","2020-10-21","18:00:00",""
"8104916","4.7212","0.0004","11.1424","0.0008","12.8211","0.0009","90","","94.349","0.003","90","","672.52","0.09","200","2","200","2","","","","","","","","4","I 1 a 1","I -2ya","9","2,4-dimethylimidazole hydrate","2,4-dimethylimidazole hydrate","","- C5 H10 N2 O -","- C5 H10 N2 O -","- C20 H40 N8 O4 -","4","1","","Hosten, Eric C.; Betz, Richard","The crystal structure of 2,4-dimethylimidazole monohydrate, C5H10N2O","Zeitschrift für Kristallographie - New Crystal Structures","2021","236","1","181","183","10.1515/ncrs-2020-0507","","","0.71073","MoKα","","0.0284","0.028","","","0.0816","0.0821","","","","","","1.12","","","","has coordinates","274070","2022-03-29","07:56:04",""
"9004736","9.645","","31.659","","11.914","","90","","108.26","","90","","3454.76","","","","","","","","","","","","Larsemann Hills, Prydz Bay, East Antartica","4","I 1 a 1","I -2ya","9","","","Wagnerite","- F5 Mg10 O20 P5 -","- F5 Mg10 O20 P5 -","- F40 Mg80 O160 P40 -","8","2","","Ren, L.; Grew, E. S.; Xiong, M.; Ma, Z.","Wagnerite-Ma5bc, a new polytype of Mg2(PO4)(F,OH), from granulite-facies paragneiss, Larsemann Hills, Prydz Bay, East Antartica","The Canadian Mineralogist","2003","41","","393","411","10.2113/gscanmin.41.2.393","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:42",""
"9007287","5.79903","","15.1254","","6.18398","","90","","116.429","","90","","485.724","","","","4.2","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 4.2 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007288","5.799","","15.1255","","6.1839","","90","","116.428","","90","","485.722","","","","10","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 10 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007289","5.7991","","15.1251","","6.184","","90","","116.429","","90","","485.722","","","","20","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Note: Obvious typo in the x-coordinate of D2 corrected Sample: T = 20 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007290","5.799","","15.1255","","6.1839","","90","","116.427","","90","","485.727","","","","30","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 30 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007291","5.7991","","15.1253","","6.1842","","90","","116.428","","90","","485.748","","","","40","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 40 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007292","5.7992","","15.1256","","6.1844","","90","","116.426","","90","","485.79","","","","50","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 50 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007293","5.7994","","15.125","","6.185","","90","","116.426","","90","","485.835","","","","60","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 60 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007294","5.7997","","15.1257","","6.1857","","90","","116.425","","90","","485.942","","","","70","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 70 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007295","5.8","","15.1256","","6.1866","","90","","116.422","","90","","486.047","","","","80","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 80 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007296","5.8003","","15.1259","","6.1873","","90","","116.422","","90","","486.137","","","","90","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 90 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007297","5.8007","","15.1267","","6.1887","","90","","116.419","","90","","486.318","","","","100","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 100 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007298","5.8016","","15.1284","","6.1916","","90","","116.418","","90","","486.681","","","","125","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 125 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007299","5.8026","","15.1314","","6.1956","","90","","116.416","","90","","487.184","","","","150","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 150 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007300","5.804","","15.1361","","6.2006","","90","","116.414","","90","","487.855","","","","175","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 175 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007301","5.8053","","15.142","","6.206","","90","","116.413","","90","","488.584","","","","200","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 200 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007302","5.8062","","15.1482","","6.2118","","90","","116.41","","90","","489.329","","","","225","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 225 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007303","5.8077","","15.1563","","6.2186","","90","","116.408","","90","","490.262","","","","250","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 250 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007304","5.8091","","15.1656","","6.2259","","90","","116.407","","90","","491.261","","","","275","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 275 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007305","5.8105","","15.1758","","6.2337","","90","","116.405","","90","","492.335","","","","300","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 300 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007306","5.8119","","15.1867","","6.2416","","90","","116.405","","90","","493.432","","","","325","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 325 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007307","5.8132","","15.1973","","6.2497","","90","","116.406","","90","","494.523","","","","350","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 350 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007308","5.8145","","15.2086","","6.258","","90","","116.408","","90","","495.65","","","","375","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 375 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007309","5.8151","","15.2179","","6.2664","","90","","116.413","","90","","496.649","","","","400","","","","","","","","","4","I 1 a 1","I -2ya","9","","","Brushite (deuterated)","- Ca D5 O6 P -","- Ca D5 O6 P -","- Ca4 D20 O24 P4 -","4","1","","Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E","The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 400 K","Physics and Chemistry of Minerals","2004","31","","606","624","10.1007/s00269-004-0419-6","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007518","5.9745","","15.434","","6.2797","","90","","114.83","","90","","525.525","","","","","","","","","","","","Andreasberg, Harz Mts, Lower Saxony, Germany","4","I 1 a 1","I -2ya","9","","","Pharmacolite","- As Ca H5 O6 -","- As Ca H5 O6 -","- As4 Ca4 H20 O24 -","4","1","","Ferraris, G.; Jones, D. W.; Yerkess, J.","Determination of hydrogen atom positions in the crystal structure of pharmacolite, CaHAsO4(H2O)2, by neutron diffraction","Acta Crystallographica, Section B","1971","27","","349","354","10.1107/S0567740871002206","","","","","","","","","","","","","","","","","","","","","has coordinates","303136","2025-11-01","12:31:43",""
"9015721","10.646","","5.867","","14.432","","90","","95.19","","90","","897.728","","","","","","","","","","","","not given","4","I 1 a 1","I -2ya","9","","","Volborthite","- Cu3 H6 O11 V2 -","- Cu3 H8 O11 V2 -","- Cu12 H32 O44 V8 -","4","1","","Kashaev, A. A.; Rozhdestvenskaya, I. V.; Bannova, I. I.; Sapozhnikov, A. N.; Glebova, O. D.","Balance, uniformity, and asymmetry of the structure of volborthite Cu3(OH)2(V2O7)*2H2O","Journal of Structural Chemistry","2008","49","","708","711","10.1007/s10947-008-0098-0","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:55:07",""