# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T04:26:56+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'ACS Catalysis') AND volume = 3 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
"4507431","26.531","0.0004","29.2825","0.001","21.2848","0.0004","90","","90","","90","","16536","0.7","150","2","150","2","","","","","","","","5","A b a 2","A 2 -2ab","41","","","","- C192 H144 Cu4 N28 O12 -","- C192 H144 Cu4 N28 O12 -","- C768 H576 Cu16 N112 O48 -","4","","","He, Qi-Ting; Li, Xiang-Ping; Chen, Lian-Fen; Zhang, Li; Wang, Wei; Su, Cheng-Yong","Nanosized Coordination Cages Incorporating Multiple Cu(I) Reactive Sites: Host‒Guest Modulated Catalytic Activity","ACS Catalysis","2013","3","1","1","","10.1021/cs300640r","","","1.54178","CuKα","","0.1248","0.1044","","","0.2103","0.2221","","","","","","1.006","","","","has coordinates,has disorder","179610","2020-10-21","18:00:00",""
"4507432","13.373","0.005","13.767","0.005","14.926","0.005","104.973","0.005","103.729","0.005","109.545","0.005","2338.2","1.5","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C100 H80 Cu4 N20 O22 -","- C100 H80 Cu4 N20 O22 -","- C100 H80 Cu4 N20 O22 -","1","0.5","","He, Qi-Ting; Li, Xiang-Ping; Chen, Lian-Fen; Zhang, Li; Wang, Wei; Su, Cheng-Yong","Nanosized Coordination Cages Incorporating Multiple Cu(I) Reactive Sites: Host–Guest Modulated Catalytic Activity","ACS Catalysis","2013","3","1","1","","10.1021/cs300640r","","","1.54178","CuKα","","0.0962","0.0643","","","0.1513","0.1656","","","","","","1.039","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507433","24.2414","0.0006","12.5158","0.0003","30.0577","0.0008","90","","106.816","0.003","90","","8729.6","0.4","120","2","120","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C46 H50 Cl2 F5 N3 O3 Ru -","- C46 H50 Cl2 F5 N3 O3 Ru -","- C368 H400 Cl16 F40 N24 O24 Ru8 -","8","2","","Nelson, David J.; Queval, Pierre; Rouen, Mathieu; Magrez, Magaly; Toupet, Loïc; Caijo, Frédéric; Borré, Etienne; Laurent, Isabelle; Crévisy, Christophe; Baslé, Olivier; Mauduit, Marc; Percy, Jonathan M.","Synergic Effects Between N-Heterocyclic Carbene and Chelating Benzylidene‒Ether Ligands Toward the Initiation Step of Hoveyda‒Grubbs Type Ru Complexes","ACS Catalysis","2013","3","2","259","264","10.1021/cs400013z","","","0.71073","MoKα","","0.1475","0.05","","","0.0759","0.0913","","","","","","0.798","","","","has coordinates","209801","2020-10-21","18:00:00",""
"4507438","7.6922","0.0017","10.824","0.003","11.227","0.003","74.383","0.004","86.307","0.004","80.513","0.005","887.7","0.4","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","","","- C14 H8 Br Fe2 N O6 S2 -","- C14 H8 Br Fe2 N O6 S2 -","- C28 H16 Br2 Fe4 N2 O12 S4 -","2","1","","Dey, Subal; Rana, Atanu; Dey, Somdatta Ghosh; Dey, Abhishek","Electrochemical Hydrogen Production in Acidic Water by an Azadithiolate Bridged Synthetic Hydrogenese Mimic: Role of Aqueous Solvation in Lowering Overpotential","ACS Catalysis","2013","3","3","429","","10.1021/cs300835a","","","0.71073","MoKα","","0.0361","0.0331","","","0.095","0.0986","","","","","","0.782","","","","has coordinates","179610","2020-10-21","18:00:00",""
"4507767","10.5224","0.0009","8.7192","0.0007","20.0164","0.0017","90","","102.322","0.002","90","","1794.1","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H18 N2 O3 -","- C20 H18 N2 O3 -","- C80 H72 N8 O12 -","4","1","","Zhang, Xiao-Nan; Shi, Min","Phosphine-Catalyzed [3 + 2] Cycloaddition of 4,4-Dicyano-2-methylenebut-3-enoates with Benzyl Buta-2,3-dienoate and Penta-3,4-dien-2-one","ACS Catalysis","2013","3","4","507","","10.1021/cs300751a","","","0.71073","MoKα","","0.0579","0.0453","","","0.1168","0.1263","","","","","","1.022","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507768","6.0338","0.0007","7.3229","0.0008","32.512","0.004","90","","90","","90","","1436.5","0.3","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C11 H13 F3 N2 O7 -","- C11 H13 F3 N2 O7 -","- C44 H52 F12 N8 O28 -","4","1","","Wen, Lele; Yin, Liang; Shen, Qilong; Lu, Long","Enantioselective Organocatalytic Michael Addition of Nitroalkanes and Other Nucleophiles to β-Trifluoromethylated Acrylamides","ACS Catalysis","2013","3","4","502","","10.1021/cs300806w","","","0.71073","MoKα","","0.0459","0.0367","","","0.0898","0.0943","","","","","","1.031","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507769","5.2612","0.0002","8.0356","0.0003","26.8522","0.001","90","","90.009","0.002","90","","1135.23","0.07","296","2","296","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C10 H11 F3 O4 -","- C10 H11 F3 O4 -","- C40 H44 F12 O16 -","4","2","","Wen, Lele; Yin, Liang; Shen, Qilong; Lu, Long","Enantioselective Organocatalytic Michael Addition of Nitroalkanes and Other Nucleophiles to β-Trifluoromethylated Acrylamides","ACS Catalysis","2013","3","4","502","","10.1021/cs300806w","","","1.54178","CuKα","","0.0521","0.0518","","","0.1551","0.1554","","","","","","1.115","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507770","7.0694","0.001","7.0694","0.001","35.24","0.007","90","","90","","90","","1761.2","0.5","296","2","296","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C7 H10 F3 N O3 -","- C7 H10 F3 N O3 -","- C56 H80 F24 N8 O24 -","8","1","","Wen, Lele; Yin, Liang; Shen, Qilong; Lu, Long","Enantioselective Organocatalytic Michael Addition of Nitroalkanes and Other Nucleophiles to β-Trifluoromethylated Acrylamides","ACS Catalysis","2013","3","4","502","","10.1021/cs300806w","","","1.54178","CuKα","","0.0437","0.0437","","","0.1122","0.1122","","","","","","1.099","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507771","6.4729","0.0013","7.3947","0.0015","21.763","0.004","90","","90","","90","","1041.7","0.4","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C8 H12 F3 N O3 -","- C8 H12 F3 N O3 -","- C32 H48 F12 N4 O12 -","4","1","","Wen, Lele; Yin, Liang; Shen, Qilong; Lu, Long","Enantioselective Organocatalytic Michael Addition of Nitroalkanes and Other Nucleophiles to β-Trifluoromethylated Acrylamides","ACS Catalysis","2013","3","4","502","","10.1021/cs300806w","","","1.54178","CuKα","","0.073","0.0699","","","0.1857","0.1914","","","","","","1.053","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507772","5.1139","0.0009","6.3453","0.0011","11.289","0.002","82.575","0.003","79.056","0.003","68.124","0.003","333.07","0.1","293","2","293","2","","","","","","","","6","P 1","P 1","1","","","","- C12 H12 F3 N O3 S -","- C12 H12 F3 N O3 S -","- C12 H12 F3 N O3 S -","1","1","","Wen, Lele; Yin, Liang; Shen, Qilong; Lu, Long","Enantioselective Organocatalytic Michael Addition of Nitroalkanes and Other Nucleophiles to β-Trifluoromethylated Acrylamides","ACS Catalysis","2013","3","4","502","","10.1021/cs300806w","","","0.71073","MoKα","","0.0354","0.0351","","","0.1","0.1005","","","","","","1.077","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507773","7.077","0.002","7.792","0.002","17.241","0.005","83.163","0.006","83.039","0.006","75.993","0.006","911.7","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H19 Cl2 N O2 S -","- C19 H19 Cl2 N O2 S -","- C38 H38 Cl4 N2 O4 S2 -","2","1","","Cheng, Jiajia; Tang, Xinjun; Ma, Shengming","Highly Selective FeCl3-Catalyzed Cyclization of β-Sulfonamidoallenes or β-Allenols and Aldehydes","ACS Catalysis","2013","3","4","663","","10.1021/cs300838k","","","0.71073","MoKα","","0.0479","0.0409","","","0.1115","0.1175","","","","","","1.05","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507774","14.8823","0.0006","15.0709","0.0006","15.0819","0.0006","90","","90","","90","","3382.7","0.2","296","2","296","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C16 H22 Cl N O2 S -","- C16 H22 Cl N O2 S -","- C128 H176 Cl8 N8 O16 S8 -","8","1","","Cheng, Jiajia; Tang, Xinjun; Ma, Shengming","Highly Selective FeCl3-Catalyzed Cyclization of β-Sulfonamidoallenes or β-Allenols and Aldehydes","ACS Catalysis","2013","3","4","663","","10.1021/cs300838k","","","0.71073","MoKα","","0.0504","0.0424","","","0.1163","0.1293","","","","","","1.039","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507775","8.6638","0.001","10.6945","0.0012","21.769","0.002","90","","90","","90","","2017","0.4","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H18 Br N O4 S -","- C22 H18 Br N O4 S -","- C88 H72 Br4 N4 O16 S4 -","4","1","","Jia, Min-Qiang; You, Shu-Li","N-Heterocyclic Carbene-Catalyzed Enantioselective Intramolecular N-Tethered Aldehyde–Ketone Benzoin Reactions","ACS Catalysis","2013","3","4","622","","10.1021/cs4000014","","","0.71073","MoKα","","0.0633","0.0463","","","0.1026","0.1108","","","","","","0.978","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507776","6.5346","0.0006","8.803","0.0009","10.4461","0.0011","85.089","0.009","75.857","0.009","68.462","0.009","542","0.1","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C13 H15 N O2 -","- C13 H15 N O2 -","- C26 H30 N2 O4 -","2","1","","Baronsky, Thilo; Beattie, Christopher; Harrington, Ross W.; Irfan, Reyhan; North, Michael; Osende, Javier G.; Young, Carl","Bimetallic Aluminum(salen) Catalyzed Synthesis of Oxazolidinones from Epoxides and Isocyanates","ACS Catalysis","2013","3","4","790","","10.1021/cs4001046","","","0.71073","MoKα","","0.0597","0.0545","","","0.1801","0.1857","","","","","","1.191","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4507881","19.5432","0.001","27.2305","0.0014","23.3159","0.0012","90","","99.748","0.001","90","","12228.9","1.1","90","","90","","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C60 H52 Cl2 F12 N10 O4 P2 Ru2 -","- C60 H49 Cl2 F12 N10 O4 P2 Ru2 -","- C480 H392 Cl16 F96 N80 O32 P16 Ru16 -","8","1","","Aiki, Shota; Kijima, Yuhei; Kuwabara, Junpei; Taketoshi, Ayako; Koizumi, Take-aki; Akine, Shigehisa; Kanbara, Takaki","Ligand Modification of Cyclometalated Ruthenium Complexes in the Aerobic Oxidative Dehydrogenation of Imidazolines","ACS Catalysis","2013","3","5","812","","10.1021/cs300811w","","","0.71073","MoKα","","","0.0338","","","","0.0869","","","","","","1.028","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4507882","11.4748","0.0018","22.961","0.004","11.4873","0.0017","90","","95.161","0.002","90","","3014.3","0.8","296.1","","","","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C30 H27 Cl F6 N4 O2 P Ru -","- C30 H18 Cl F6 N4 O2 P Ru -","- C120 H72 Cl4 F24 N16 O8 P4 Ru4 -","4","1","","Aiki, Shota; Kijima, Yuhei; Kuwabara, Junpei; Taketoshi, Ayako; Koizumi, Take-aki; Akine, Shigehisa; Kanbara, Takaki","Ligand Modification of Cyclometalated Ruthenium Complexes in the Aerobic Oxidative Dehydrogenation of Imidazolines","ACS Catalysis","2013","3","5","812","","10.1021/cs300811w","","","0.71069","MoKα","","","0.1287","","","","0.3423","","","","","","1.105","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4507883","8.6237","0.0008","30.965","0.003","11.965","0.0011","90","","109.38","0.001","90","","3014","0.5","90","","90","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C29 H34 Cl F9 N5 P Ru -","- C29 H21 Cl F9 N5 P Ru -","- C116 H84 Cl4 F36 N20 P4 Ru4 -","4","1","","Aiki, Shota; Kijima, Yuhei; Kuwabara, Junpei; Taketoshi, Ayako; Koizumi, Take-aki; Akine, Shigehisa; Kanbara, Takaki","Ligand Modification of Cyclometalated Ruthenium Complexes in the Aerobic Oxidative Dehydrogenation of Imidazolines","ACS Catalysis","2013","3","5","812","","10.1021/cs300811w","","","0.71069","MoKα","","","0.0442","","","","0.1203","","","","","","1.052","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4508109","11.6786","0.0009","19.4125","0.0016","11.7398","0.0009","90","","104.932","0.001","90","","2571.7","0.4","200","2","200","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C25 H20 Br N6 O4 Re -","- C25 H20 Br N6 O4 Re -","- C100 H80 Br4 N24 O16 Re4 -","4","1","","Andrade, Gabriel A.; Pistner, Allen J.; Yap, Glenn P. A.; Lutterman, Daniel A.; Rosenthal, Joel","Photocatalytic Conversion of CO2to CO Using Rhenium Bipyridine Platforms Containing Ancillary Phenyl or BODIPY Moieties","ACS Catalysis","2013","3","8","1685","","10.1021/cs400332y","","","0.71073","MoKα","","0.0647","0.0495","","","0.136","0.1488","","","","","","1.025","","","","has coordinates","179617","2020-10-21","18:00:00",""
"4508110","14.843","0.003","16.907","0.004","17.478","0.004","90","","93.767","0.004","90","","4376.6","1.7","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","C8H14[OSSO]V(=O)(OPr)3","C8H14[OSSO]V(=O)(OPr)3","","- C44 H72 O4 S2 V -","- C44 H72 O4 S2 V -","- C176 H288 O16 S8 V4 -","4","1","","Toda, Tomoyuki; Nakata, Norio; Matsuo, Tsukasa; Ishii, Akihiko","Synthesis, Structure, and 1-Hexene Polymerization Catalytic Ability of Group 5 Metal Complexes Incorporating an [OSSO]-Type Ligand","ACS Catalysis","2013","3","8","1764","","10.1021/cs4003996","","","0.71075","MoKα","","0.0787","0.0627","","","0.1483","0.1604","","","","","","1.055","","","","has coordinates,has disorder","179617","2020-10-21","18:00:00",""
"4508111","17.747","0.005","15.722","0.004","19.957","0.006","90","","103.391","0.004","90","","5417","3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","C8H14[OSSO]NbCl3","C8H14[OSSO]NbCl3","","- C56 H70 Cl3 Nb O2 S2 -","- C56 H70 Cl3 Nb O2 S2 -","- C224 H280 Cl12 Nb4 O8 S8 -","4","1","","Toda, Tomoyuki; Nakata, Norio; Matsuo, Tsukasa; Ishii, Akihiko","Synthesis, Structure, and 1-Hexene Polymerization Catalytic Ability of Group 5 Metal Complexes Incorporating an [OSSO]-Type Ligand","ACS Catalysis","2013","3","8","1764","","10.1021/cs4003996","","","0.71075","MoKα","","0.0854","0.0634","","","0.1493","0.1659","","","","","","1.077","","","","has coordinates,has disorder","179617","2020-10-21","18:00:00",""
"4508112","14.0634","0.0012","11.496","0.001","14.0371","0.0012","90","","101.661","0.0014","90","","2222.6","0.3","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","C8H14[OSSO]TaCl3","C8H14[OSSO]TaCl3","","- C44 H64 Cl3 O2 S2 Ta -","- C44 H64 Cl3 O2 S2 Ta -","- C88 H128 Cl6 O4 S4 Ta2 -","2","1","","Toda, Tomoyuki; Nakata, Norio; Matsuo, Tsukasa; Ishii, Akihiko","Synthesis, Structure, and 1-Hexene Polymerization Catalytic Ability of Group 5 Metal Complexes Incorporating an [OSSO]-Type Ligand","ACS Catalysis","2013","3","8","1764","","10.1021/cs4003996","","","0.71075","MoKα","","0.0234","0.0232","","","0.0587","0.0588","","","","","","1.059","","","","has coordinates","179617","2020-10-21","18:00:00",""
"4508362","12.129","0.002","11.4374","0.0017","17.545","0.003","90","","95.165","0.007","90","","2424","0.7","110","","110","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C18 H28 Cl2 F6 Ir N2 O2 P -","- C18 H28 Cl2 F6 Ir N2 O2 P -","- C72 H112 Cl8 F24 Ir4 N8 O8 P4 -","4","1","","Lehman, Matthew C.; Gary, J. Brannon; Boyle, Paul D.; Sanford, Melanie S.; Ison, Elon A.","Effect of Solvent and Ancillary Ligands on the Catalytic H/D Exchange Reactivity of Cp*IrIII(L) Complexes","ACS Catalysis","2013","3","10","2304","","10.1021/cs400420n","","","0.71073","MoKα","","0.1021","0.0614","","","0.1642","0.1943","","","","","","1.017","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508363","10.982","0.002","13.584","0.003","15.035","0.003","95.693","0.007","108.315","0.008","110.76","0.007","1934.2","0.7","110","","110","","","","","","","","","7","P -1","-P 1","2","","","","- C32 H50 F6 Ir2 N4 O7 S2 -","- C32 H50 F6 Ir2 N4 O7 S2 -","- C64 H100 F12 Ir4 N8 O14 S4 -","2","1","","Lehman, Matthew C.; Gary, J. Brannon; Boyle, Paul D.; Sanford, Melanie S.; Ison, Elon A.","Effect of Solvent and Ancillary Ligands on the Catalytic H/D Exchange Reactivity of Cp*IrIII(L) Complexes","ACS Catalysis","2013","3","10","2304","","10.1021/cs400420n","","","0.71073","MoKα","","0.0442","0.0276","","","0.0487","0.0518","","","","","","1.039","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508364","20.0576","0.0004","14.3652","0.0003","17.229","0.0004","90","","95.415","0.002","90","","4942.06","0.18","183","2","183","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","Tris(acetonitrile)(nitrosyl)[(oxydibenzene-2,1-diyl)bis(diphenylphosphane-κ<i>P</i>)]molybdenum hemikis[di-μ-chloro(tetrachloro)dizincate] toluene solvate","","- C49 H45 Cl3 Mo N4 O2 P2 Zn -","- C49 H45 Cl3 Mo N4 O2 P2 Zn -","- C196 H180 Cl12 Mo4 N16 O8 P8 Zn4 -","4","1","","Chakraborty, Subrata; Blacque, Olivier; Fox, Thomas; Berke, Heinz","Highly Efficient Large Bite Angle Diphosphine Substituted Molybdenum Catalyst for Hydrosilylation","ACS Catalysis","2013","3","10","2208","","10.1021/cs4004276","","","0.71073","MoKα","","0.1531","0.062","","","0.0893","0.107","","","","","","0.916","","","","has coordinates,has disorder","179619","2020-10-21","18:00:00",""
"4508365","12.4979","0.0002","15.4233","0.0003","19.774","0.0004","88.382","0.002","81.163","0.002","87.527","0.001","3761.96","0.12","183","2","183","2","","","","","","","","8","P -1","-P 1","2","","Tris(acetonitrile)(nitrosyl)[(oxydibenzene-2,1-diyl)bis(diphenylphosphane-κ<i>P</i>)]molybdenum tetrakis[3'5-bis(trifluoromethyl)phenyl]borate hemipentane solvate","","- C153 H110 B2 F48 Mo2 N8 O4 P4 -","- C153 H110 B2 F48 Mo2 N8 O4 P4 -","- C153 H110 B2 F48 Mo2 N8 O4 P4 -","1","0.5","","Chakraborty, Subrata; Blacque, Olivier; Fox, Thomas; Berke, Heinz","Highly Efficient Large Bite Angle Diphosphine Substituted Molybdenum Catalyst for Hydrosilylation","ACS Catalysis","2013","3","10","2208","","10.1021/cs4004276","","","0.71073","MoKα","","0.0637","0.048","","","0.1423","0.1478","","","","","","1.115","","","","has coordinates,has disorder","179619","2020-10-21","18:00:00",""
"4508366","16.0776","0.0009","17.0716","0.0013","18.0135","0.0014","105.257","0.007","115.011","0.007","98.938","0.005","4116.7","0.6","183","2","183","2","","","","","","","","9","P -1","-P 1","2","","Bis(acetonitrile)(di-μ-chloro)bis(nitrosyl){bis[oxydibenzene-2,1-diyl)bis(diphenylphosphane-κ<i>P</i>)]}dimolybdenum bis{tetrakis[3'5-bis(trifluoromethyl)phenyl]borate} chlorobenzene pentane solvate","","- C151 H103 B2 Cl3 F48 Mo2 N4 O4 P4 -","- C151 H103 B2 Cl3 F48 Mo2 N4 O4 P4 -","- C151 H103 B2 Cl3 F48 Mo2 N4 O4 P4 -","1","0.5","","Chakraborty, Subrata; Blacque, Olivier; Fox, Thomas; Berke, Heinz","Highly Efficient Large Bite Angle Diphosphine Substituted Molybdenum Catalyst for Hydrosilylation","ACS Catalysis","2013","3","10","2208","","10.1021/cs4004276","","","0.71073","MoKα","","0.1467","0.1156","","","0.2968","0.3276","","","","","","1.179","","","","has coordinates,has disorder","301842","2025-08-21","00:37:20",""
"4508367","11.5883","0.0001","13.8586","0.0001","24.9475","0.0002","90","","101.155","0.001","90","","3930.82","0.06","183","2","183","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Chloro(nitrosyl)(dicarbonyl)[(oxydibenzene-2,1-diyl)bis(diphenylphosphane-κ<i>P</i>)]molybdenum toluene solvate","","- C45 H36 Cl Mo N O4 P2 -","- C45 H36 Cl Mo N O4 P2 -","- C180 H144 Cl4 Mo4 N4 O16 P8 -","4","1","","Chakraborty, Subrata; Blacque, Olivier; Fox, Thomas; Berke, Heinz","Highly Efficient Large Bite Angle Diphosphine Substituted Molybdenum Catalyst for Hydrosilylation","ACS Catalysis","2013","3","10","2208","","10.1021/cs4004276","","","0.71073","MoKα","","0.045","0.0323","","","0.0809","0.0834","","","","","","1.081","","","","has coordinates,has disorder","179619","2020-10-21","18:00:00",""
"4508368","10.2639","0.0001","21.2569","0.0003","18.332","0.0003","90","","105.192","0.002","90","","3859.88","0.1","183","2","183","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Chloro[(2-{[2'-(diphenylphosphanyl-κ<i>P</i>)biphenyl-2-yl]oxy-κ<i>O</i>}phenyl)(diphenyl)phosphane-κ<i>P</i>](nitrosyl)(trimethylphosphane)molybdenum diethyl ether solvate","","- C82 H84 Cl2 Mo2 N2 O5 P6 -","- C82 H84 Cl2 Mo2 N2 O5 P6 -","- C164 H168 Cl4 Mo4 N4 O10 P12 -","2","0.5","","Chakraborty, Subrata; Blacque, Olivier; Fox, Thomas; Berke, Heinz","Highly Efficient Large Bite Angle Diphosphine Substituted Molybdenum Catalyst for Hydrosilylation","ACS Catalysis","2013","3","10","2208","","10.1021/cs4004276","","","0.71073","MoKα","","0.0696","0.0472","","","0.11","0.116","","","","","","1.052","","","","has coordinates,has disorder","301842","2025-08-21","00:37:20",""
"4508369","19.3956","0.0003","12.6738","0.0002","20.4746","0.0003","90","","114.639","0.002","90","","4574.74","0.14","183","2","183","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Chloro[(2-{[2'-(diphenylphosphanyl-κ<i>P</i>)biphenyl-2-yl]oxy-κ<i>O</i>}phenyl)(diphenyl)phosphane-κ<i>P</i>](nitrosyl)(triphenylphosphane)molybdenum","","- C54 H43 Cl Mo N O2 P3 -","- C54 H43 Cl Mo N O2 P3 -","- C216 H172 Cl4 Mo4 N4 O8 P12 -","4","1","","Chakraborty, Subrata; Blacque, Olivier; Fox, Thomas; Berke, Heinz","Highly Efficient Large Bite Angle Diphosphine Substituted Molybdenum Catalyst for Hydrosilylation","ACS Catalysis","2013","3","10","2208","","10.1021/cs4004276","","","0.71073","MoKα","","0.0361","0.027","","","0.0714","0.0733","","","","","","1.08","","","","has coordinates,has disorder","179619","2020-10-21","18:00:00",""
"4508370","8.288","0.007","11.99","0.009","13.424","0.01","100.742","0.015","95.96","0.03","103.708","0.014","1257.9","1.7","100","2","100","2","","","","","","","","5","P -1","-P 1","2","ec001","ec001","","- C23 H39 Ir O3 P2 -","- C23 H39 Ir O3 P2 -","- C46 H78 Ir2 O6 P4 -","2","1","","Lao, David B.; Owens, Alisa C. E.; Heinekey, D. Michael; Goldberg, Karen I.","Partial Deoxygenation of Glycerol Catalyzed by Iridium Pincer Complexes","ACS Catalysis","2013","3","10","2391","","10.1021/cs400551g","","","0.71073","MoKα","","0.0665","0.0422","","","0.0696","0.0772","","","","","","0.978","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508371","16.707","0.002","18.088","0.002","39.933","0.005","90","","96.48","0.01","90","","11991","2","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C55 H52 B F24 Ir O3 P2 -","- C55 H52 B F24 Ir O3 P2 -","- C440 H416 B8 F192 Ir8 O24 P16 -","8","1","","Lao, David B.; Owens, Alisa C. E.; Heinekey, D. Michael; Goldberg, Karen I.","Partial Deoxygenation of Glycerol Catalyzed by Iridium Pincer Complexes","ACS Catalysis","2013","3","10","2391","","10.1021/cs400551g","","","0.71073","MoKα","","0.0709","0.0537","","","0.1069","0.1138","","","","","","1.115","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508372","12.4548","0.0003","12.8516","0.0003","20.4735","0.0005","90","","93.992","0.001","90","","3269.12","0.14","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C36 H47 N3 Zn -","- C36 H47 N3 Zn -","- C144 H188 N12 Zn4 -","4","1","","Boone, Courtney; Korobkov, Ilia; Nikonov, Georgii I.","Unexpected Role of Zinc Hydride in Catalytic Hydrosilylation of Ketones and Nitriles","ACS Catalysis","2013","3","10","2336","","10.1021/cs400581w","","","0.71073","MoKα","","0.0516","0.037","","","0.0986","0.1083","","","","","","1.014","","","","has coordinates","301842","2025-08-21","00:37:20",""
"4508373","32.0382","0.0006","11.1091","0.0002","16.1622","0.0011","90","","118.402","0.008","90","","5060","0.5","85","2","85","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C24 H40 N2 O3 P Ru -","- C24 H40 N2 O3 P Ru -","- C192 H320 N16 O24 P8 Ru8 -","8","1","","Huff, Chelsea A.; Sanford, Melanie S.","Catalytic CO2Hydrogenation to Formate by a Ruthenium Pincer Complex","ACS Catalysis","2013","3","10","2412","","10.1021/cs400609u","","","1.54178","CuKα","","0.0286","0.0283","","","0.0757","0.0759","","","","","","1.041","","","","has coordinates,has disorder","179619","2020-10-21","18:00:00",""
"4508374","18.625","0.003","20.786","0.003","32.239","0.005","90","","90","","90","","12481","3","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C34 H30 Cr O4 P2 -","- C34 H30 Cr O4 P2 -","- C544 H480 Cr16 O64 P32 -","16","2","","Zhang, Jun; Wang, Xiao; Zhang, Xuejun; Wu, Weijie; Zhang, Gengtao; Xu, Sheng; Shi, Min","Switchable Ethylene Tri-/Tetramerization with High Activity: Subtle Effect Presented by Backbone-Substituent of Carbon-Bridged Diphosphine Ligands","ACS Catalysis","2013","3","10","2311","","10.1021/cs400651h","","","0.71073","MoKα","","0.0698","0.0507","","","0.1261","0.1394","","","","","","1.175","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508375","9.218","0.003","16.424","0.004","24.589","0.008","90","","90","","90","","3722.7","1.9","110","","110","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C16 H27 Ir O5 S -","- C16 H27 Ir O5 S -","- C128 H216 Ir8 O40 S8 -","8","1","","Frasco, Daniel A.; Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.","Cp*IrIII-Catalyzed Oxidative Coupling of Benzoic Acids with Alkynes","ACS Catalysis","2013","3","10","2421","","10.1021/cs400656q","","","0.71073","MoKα","","0.0423","0.0235","","","0.0408","0.044","","","","","","1.021","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508376","9.08","0.004","14.954","0.007","15.588","0.007","90","","90","","90","","2116.6","1.7","173","","173","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C16 H21 F6 Ir O5 S -","- C16 H21 F6 Ir O5 S -","- C64 H84 F24 Ir4 O20 S4 -","4","1","","Frasco, Daniel A.; Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.","Cp*IrIII-Catalyzed Oxidative Coupling of Benzoic Acids with Alkynes","ACS Catalysis","2013","3","10","2421","","10.1021/cs400656q","","","0.71073","MoKα","","0.0639","0.0329","","","0.0598","0.0664","","","","","","1.023","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508377","8.2462","0.0013","14.311","0.002","16.825","0.002","90","","103.277","0.007","90","","1932.5","0.5","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C19 H24 Ir N O5 S -","- C19 H24 Ir N O5 S -","- C76 H96 Ir4 N4 O20 S4 -","4","1","","Frasco, Daniel A.; Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.","Cp*IrIII-Catalyzed Oxidative Coupling of Benzoic Acids with Alkynes","ACS Catalysis","2013","3","10","2421","","10.1021/cs400656q","","","0.71073","MoKα","","0.0214","0.0168","","","0.0322","0.0331","","","","","","1.027","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508378","19.779","0.003","8.4715","0.0015","30.216","0.005","90","","128.931","0.006","90","","3938.5","1.2","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C19 H24 Cl Ir O3 S -","- C19 H24 Cl Ir O3 S -","- C152 H192 Cl8 Ir8 O24 S8 -","8","2","","Frasco, Daniel A.; Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.","Cp*IrIII-Catalyzed Oxidative Coupling of Benzoic Acids with Alkynes","ACS Catalysis","2013","3","10","2421","","10.1021/cs400656q","","","0.71073","MoKα","","0.046","0.03","","","0.0565","0.06","","","","","","1.038","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508379","25.452","0.004","13.8983","0.0017","15.856","0.003","90","","104.624","0.007","90","","5427.2","1.5","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C44 H36 Cu4 F12 N8 O16 S4 -","- C44 H36 Cu4 F12 N8 O16 S4 -","- C176 H144 Cu16 F48 N32 O64 S16 -","4","1","","Hoover, Jessica M.; Ryland, Bradford L.; Stahl, Shannon S.","Copper/TEMPO-Catalyzed Aerobic Alcohol Oxidation: Mechanistic Assessment of Different Catalyst Systems","ACS Catalysis","2013","3","11","2599","","10.1021/cs400689a","","","1.54178","CuKα","","0.0554","0.0363","","","0.0827","0.0919","","","","","","0.995","","","","has coordinates","301842","2025-08-21","00:37:20",""
"4508380","9.231","0.003","10.439","0.004","15.222","0.004","92.356","0.005","94.503","0.006","113.508","0.008","1336.7","0.8","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H28 N2 O5 -","- C32 H26 N2 O5 -","- C64 H52 N4 O10 -","2","1","","Hao, Wen-Juan; Wang, Shun-Yi; Ji, Shun-Jun","Iodine-Catalyzed Cascade Formal [3 + 3] Cycloaddition Reaction of Indolyl Alcohol Derivatives with Enaminones: Constructions of Functionalized Spirodihydrocarbolines","ACS Catalysis","2013","3","11","2501","","10.1021/cs400703u","","","0.7107","MoKα","","0.1466","0.0842","","","0.1817","0.2128","","","","","","1.124","","","","has coordinates","179619","2020-10-21","18:00:00",""
"4508381","15.715","0.002","22.582","0.003","16.682","0.002","90","","102.4","0.004","90","","5781.9","1.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C31 H24 N3 O5.5 -","- C31 H23 N3 O5.5 -","- C248 H184 N24 O44 -","8","1","","Hao, Wen-Juan; Wang, Shun-Yi; Ji, Shun-Jun","Iodine-Catalyzed Cascade Formal [3 + 3] Cycloaddition Reaction of Indolyl Alcohol Derivatives with Enaminones: Constructions of Functionalized Spirodihydrocarbolines","ACS Catalysis","2013","3","11","2501","","10.1021/cs400703u","","","0.7107","MoKα","","0.1236","0.097","","","0.2437","0.262","","","","","","1.09","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4508603","3.9967","0.0002","25.9143","0.0012","12.3646","0.0006","90","","95.947","0.004","90","","1273.73","0.11","292.23","0.1","292.23","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 Cl N O2 -","- C15 H10 Cl N O2 -","- C60 H40 Cl4 N4 O8 -","4","1","","Han, Runfeng; Qi, Jing; Gu, Jixiang; Ma, Donghui; Xie, Xingang; She, Xuegong","N-Heterocyclic Carbene-Catalyzed Formal [3+2] Annulation of Alkynyl Aldehydes with Nitrosobenzenes: A Highly Regioselective Umpolung Strategy","ACS Catalysis","2013","3","12","2705","","10.1021/cs400602v","","","0.7107","MoKα","","0.0815","0.0511","","","0.0998","0.1207","","","","","","1.05","","","","has coordinates","301842","2025-08-21","00:37:20",""
"4508604","11.021","0.005","11.519","0.005","14.052","0.006","68.604","0.007","73.514","0.006","74.287","0.006","1564.5","1.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C70 H102 N4 O2 Rh2 -","- C70 H102 N4 O2 Rh2 -","- C70 H102 N4 O2 Rh2 -","1","0.5","","Palacios, Laura; Artigas, Maria Jose; Polo, Victor; Lahoz, Fernando J.; Castarlenas, Ricardo; Pérez-Torrente, Jesús J.; Oro, Luis A.","Hydroxo–Rhodium–N-Heterocyclic Carbene Complexes as Efficient Catalyst Precursors for Alkyne Hydrothiolation","ACS Catalysis","2013","3","12","2910","","10.1021/cs400739y","","","0.71073","MoKα","","0.1317","0.0628","","","0.1073","0.1301","","","","","","0.951","","","","has coordinates,has disorder","301842","2025-08-21","00:37:20",""
"4508605","22.6541","0.00016","8.25169","0.00006","17.39574","0.00012","90","","107.371","0.0003","90","","3103.55","0.04","100","","100","","","","","","","","Synthesized by the authors. See text","4","C 1 2 1","C 2y","5","","","","- C18 H21 N O2 -","- C18 H21 N O2 -","- C144 H168 N8 O16 -","8","2","","Goubert, Guillaume; Demers-Carpentier, Vincent; Loach, Richard P.; Lafleur-Lambert, Raphaél; Lemay, Jean-Christian; Boukouvalas, John; McBreen, Peter H.","Aminolactone Chiral Modifiers for Heterogeneous Asymmetric Hydrogenation: Corrected Structure of Pantoyl-Naphthylethylamine, In-Situ Hydrogenolysis, and Scanning Tunneling Microscopy Observation of Supramolecular Aminolactone/Substrate Assemblies on Pt(111)","ACS Catalysis","2013","3","12","2677","","10.1021/cs4007588","","","1.54178","CuKα","","0.0303","0.0301","","","0.085","0.0852","","","","","","1.046","","","","has coordinates,has disorder","301842","2025-08-21","00:37:20",""
"4508606","28.7265","0.001","8.8069","0.0003","14.8574","0.0006","90","","95.337","0.004","90","","3742.5","0.2","115","50","115","50","","","","","","","synthesis","7","C 1 2/c 1","-C 2yc","15","","","","- C13 H21 Au Cl N3 O5 S -","- C13 H21 Au Cl N3 O5 S -","- C104 H168 Au8 Cl8 N24 O40 S8 -","8","1","","Tomás-Mendivil, Eder; Toullec, Patrick Y.; Borge, Javier; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio","Water-Soluble Gold(I) and Gold(III) Complexes with SulfonatedN-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Application in the Catalytic Cycloisomerization of γ-Alkynoic Acids into Enol-Lactones","ACS Catalysis","2013","3","12","3086","","10.1021/cs4009144","","","1.54184","CuKα","","0.0352","0.0287","","","0.0704","0.0745","","","","","","1.095","","","","has coordinates","179622","2020-10-21","18:00:00",""
"4508607","25.769","0.005","11.48","0.005","18.59","0.005","90","0.005","107.214","0.005","90","0.005","5253","3","150","","150","2","","","","","","","synthesis","7","C 1 2/c 1","-C 2yc","15","","","","- C14 H21 Au Cl3 N3 O4 S2 -","- C14 H21 Au Cl3 N3 O4 S2 -","- C112 H168 Au8 Cl24 N24 O32 S16 -","8","1","","Tomás-Mendivil, Eder; Toullec, Patrick Y.; Borge, Javier; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio","Water-Soluble Gold(I) and Gold(III) Complexes with SulfonatedN-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Application in the Catalytic Cycloisomerization of γ-Alkynoic Acids into Enol-Lactones","ACS Catalysis","2013","3","12","3086","","10.1021/cs4009144","","","1.5418","CuKα","","0.0908","0.0821","","","0.2258","0.2371","","","","","","1.072","","","","has coordinates","179622","2020-10-21","18:00:00",""
"4508608","24.0394","0.0005","8.8925","0.0001","21.0847","0.0004","90","","116.022","0.002","90","","4050.36","0.14","123","0.1","123","0.1","","","","","","","synthesis","7","P 1 2/c 1","-P 2yc","13","","","","- C14.5 H20 Au Cl3 N3 O3.5 S -","- C14.5 H20 Au Cl3 N3 O3.5 S -","- C116 H160 Au8 Cl24 N24 O28 S8 -","8","2","","Tomás-Mendivil, Eder; Toullec, Patrick Y.; Borge, Javier; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio","Water-Soluble Gold(I) and Gold(III) Complexes with SulfonatedN-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Application in the Catalytic Cycloisomerization of γ-Alkynoic Acids into Enol-Lactones","ACS Catalysis","2013","3","12","3086","","10.1021/cs4009144","","","1.54184","CuKα","","0.061","0.0581","","","0.1663","0.1712","","","","","","1.075","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4508609","9.717","0.0001","12.6841","0.0001","13.5632","0.0002","90","","108.02","0.001","90","","1589.68","0.03","150","2","150","2","","","","","","","synthesis","7","P 1 21/n 1","-P 2yn","14","","","","- C12 H14 Au Cl2 N3 O3 S -","- C12 H14 Au Cl2 N3 O3 S -","- C48 H56 Au4 Cl8 N12 O12 S4 -","4","1","","Tomás-Mendivil, Eder; Toullec, Patrick Y.; Borge, Javier; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio","Water-Soluble Gold(I) and Gold(III) Complexes with SulfonatedN-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Application in the Catalytic Cycloisomerization of γ-Alkynoic Acids into Enol-Lactones","ACS Catalysis","2013","3","12","3086","","10.1021/cs4009144","","","1.5418","CuKα","","0.0409","0.0396","","","0.1067","0.108","","","","","","1.129","","","","has coordinates","179622","2020-10-21","18:00:00",""