# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-09-29T01:23:47+02:00
# 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 = 2 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
"4505631","14.0495","0.0019","9.9391","0.0014","17.681","0.002","90","","110.777","0.002","90","","2308.4","0.5","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H56 Br4 N4 Ni2 -","- C48 H56 Br4 N4 Ni2 -","- C96 H112 Br8 N8 Ni4 -","2","0.5","","Zai, Shaobo; Gao, Haiyang; Huang, Zengfang; Hu, Haibin; Wu, Han; Wu, Qing","Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on Ethylene Polymerization","ACS Catalysis","2012","2","3","433","","10.1021/cs200593c","","","0.71073","MoKα","","0.0487","0.0289","","","0.0634","0.0713","","","","","","1.056","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4505632","18.146","0.003","12.048","0.002","18.386","0.003","90","","119.14","0.003","90","","3510.9","1","173","2","173","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C27 H35 Br2 Cl4 N2 Ni O -","- C27 H33 Br2 Cl4 N2 Ni O -","- C108 H132 Br8 Cl16 N8 Ni4 O4 -","4","1","","Zai, Shaobo; Gao, Haiyang; Huang, Zengfang; Hu, Haibin; Wu, Han; Wu, Qing","Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on Ethylene Polymerization","ACS Catalysis","2012","2","3","433","","10.1021/cs200593c","","","0.71073","MoKα","","0.111","0.0708","","","0.1924","0.2198","","","","","","1.115","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4505633","11.7518","0.0017","10.9119","0.0016","18.5929","0.0019","90","","128.486","0.006","90","","1866.3","0.5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H52 Br2 N4 Ni -","- C38 H52 Br2 N4 Ni -","- C76 H104 Br4 N8 Ni2 -","2","0.5","","Zai, Shaobo; Gao, Haiyang; Huang, Zengfang; Hu, Haibin; Wu, Han; Wu, Qing","Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on Ethylene Polymerization","ACS Catalysis","2012","2","3","433","","10.1021/cs200593c","","","0.71073","MoKα","","0.0699","0.0381","","","0.0898","0.104","","","","","","1.023","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4505634","9.806","0.002","12.76","0.006","15.657","0.006","90","","102.62","0.03","90","","1911.7","1.2","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H20 I N O5 S -","- C18 H20 I N O5 S -","- C72 H80 I4 N4 O20 S4 -","4","1","","Guilbault, Audrey-Anne; Legault, Claude Y.","Drastic Enhancement of Activity in Iodane-Based α-Tosyloxylation of Ketones: Iodine(III) Does the Hypervalent Twist","ACS Catalysis","2012","2","2","219","","10.1021/cs200612s","","","0.71073","MoKα","","0.1051","0.0535","","","0.112","0.1251","","","","","","1.04","","","","has coordinates,has disorder","179591","2020-10-21","18:00:00",""
"4505635","7.172","0.003","7.921","0.003","33.699","0.008","90","","93.67","0.03","90","","1910.5","1.2","193","2","193","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C19 H22 I N O5 S -","- C19 H22 I N O5 S -","- C76 H88 I4 N4 O20 S4 -","4","1","","Guilbault, Audrey-Anne; Legault, Claude Y.","Drastic Enhancement of Activity in Iodane-Based α-Tosyloxylation of Ketones: Iodine(III) Does the Hypervalent Twist","ACS Catalysis","2012","2","2","219","","10.1021/cs200612s","","","0.71073","MoKα","","0.1389","0.0689","","","0.1435","0.1635","","","","","","0.992","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4506119","20.009","0.016","13.184","0.011","19.278","0.016","90","","95.989","0.015","90","","5058","7","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C50 H58 Cl4 O6 P2 Pd2 S2 -","- C50 H58 Cl4 O6 P2 Pd2 S2 -","- C200 H232 Cl16 O24 P8 Pd8 S8 -","4","0.5","","Cai, Zhengguo; Shen, Zhongliang; Zhou, Xiaoyuan; Jordan, Richard F.","Enhancement of Chain Growth and Chain Transfer Rates in Ethylene Polymerization by (Phosphine-sulfonate)PdMe Catalysts by Binding of B(C6F5)3to the Sulfonate Group","ACS Catalysis","2012","2","6","1187","","10.1021/cs300147c","","","0.71073","MoKα","","0.0685","0.0406","","","0.0726","0.0774","","","","","","0.893","","","","has coordinates","179597","2020-10-21","18:00:00",""
"4506120","17.934","0.004","10.371","0.002","25.392","0.004","90","","131.536","0.01","90","","3535.2","1.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C72 H102 O6 P2 Pd2 S2 -","- C72 H102 O6 P2 Pd2 S2 -","- C144 H204 O12 P4 Pd4 S4 -","2","0.5","","Cai, Zhengguo; Shen, Zhongliang; Zhou, Xiaoyuan; Jordan, Richard F.","Enhancement of Chain Growth and Chain Transfer Rates in Ethylene Polymerization by (Phosphine-sulfonate)PdMe Catalysts by Binding of B(C6F5)3to the Sulfonate Group","ACS Catalysis","2012","2","6","1187","","10.1021/cs300147c","","","0.71073","MoKα","","0.0505","0.0377","","","0.0859","0.0892","","","","","","0.946","","","","has coordinates","179597","2020-10-21","18:00:00",""
"4506121","36.529","0.007","13.21","0.002","24.939","0.005","90","","100.456","0.005","90","","11834","4","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C58 H61 B F15 O4 P Pd S -","- C58 H61 B F15 O4 P Pd S -","- C464 H488 B8 F120 O32 P8 Pd8 S8 -","8","1","","Cai, Zhengguo; Shen, Zhongliang; Zhou, Xiaoyuan; Jordan, Richard F.","Enhancement of Chain Growth and Chain Transfer Rates in Ethylene Polymerization by (Phosphine-sulfonate)PdMe Catalysts by Binding of B(C6F5)3to the Sulfonate Group","ACS Catalysis","2012","2","6","1187","","10.1021/cs300147c","","","0.71073","MoKα","","0.0455","0.0342","","","0.0778","0.0808","","","","","","0.955","","","","has coordinates","179597","2020-10-21","18:00:00",""
"4506122","37.1893","0.0005","37.1893","","37.1893","","90","","90","","90","","51434.4","0.7","100","","100","","","","","","","","Synthesized by the authors. See text","6","I 2 3","I 2 2 3","197","","","","- C56 H48 Cl12 N4 O18 Rh2 -","- C56 H48 Cl12 N4 O18 Rh2 -","- C1344 H1152 Cl288 N96 O432 Rh48 -","24","1","","Lindsay, Vincent N. G.; Charette, André B.","Design and Synthesis of Chiral Heteroleptic Rhodium(II) Carboxylate Catalysts: Experimental Investigation of Halogen Bond Rigidification Effects in Asymmetric Cyclopropanation","ACS Catalysis","2012","2","6","1221","","10.1021/cs300214v","","","1.54178","CuKα","","0.0407","0.0399","","","0.1152","0.1161","","","","","","1.253","","","","has coordinates","179597","2020-10-21","18:00:00",""
"4506582","11.7148","0.0005","6.9828","0.0003","13.444","0.0006","90","","114.935","0.001","90","","997.24","0.08","90","2","90","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C21 H27 N O3 Si -","- C21 H27 N O3 Si -","- C42 H54 N2 O6 Si2 -","2","1","","Min, Taewoo; Fettinger, James C.; Franz, Annaliese K.","Enantiocontrol with a Hydrogen-bond Directing Pyrrolidinylsilanol Catalyst","ACS Catalysis","2012","2","8","1661","","10.1021/cs300290j","","","0.71073","MoKα","","0.0275","0.0254","","","0.0648","0.0664","","","","","","1.033","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4506583","8.52","0.0002","8.5557","0.0002","33.4637","0.0008","90","","90","","90","","2439.32","0.1","90","2","90","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C23 H32 F3 N O4 S Si -","- C23 H32 F3 N O4 S Si -","- C92 H128 F12 N4 O16 S4 Si4 -","4","1","","Min, Taewoo; Fettinger, James C.; Franz, Annaliese K.","Enantiocontrol with a Hydrogen-bond Directing Pyrrolidinylsilanol Catalyst","ACS Catalysis","2012","2","8","1661","","10.1021/cs300290j","","","0.71073","MoKα","","0.0221","0.0214","","","0.0578","0.0583","","","","","","1.093","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4506584","12.6433","0.0004","13.8501","0.0004","14.684","0.0005","90","","90","","90","","2571.33","0.14","90","2","90","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C27 H39 N O3 Si -","- C27 H39 N O3 Si -","- C108 H156 N4 O12 Si4 -","4","1","","Min, Taewoo; Fettinger, James C.; Franz, Annaliese K.","Enantiocontrol with a Hydrogen-bond Directing Pyrrolidinylsilanol Catalyst","ACS Catalysis","2012","2","8","1661","","10.1021/cs300290j","","","1.54178","CuKα","","0.0244","0.0244","","","0.0657","0.0657","","","","","","1.034","","","","has coordinates,has disorder","179601","2020-10-21","18:00:00",""
"4506585","7.5343","0.0003","8.5707","0.0004","25.2748","0.0011","90","","90","","90","","1632.1","0.12","90","2","90","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C16 H20 Cl N O Si -","- C16 H20 Cl N O Si -","- C64 H80 Cl4 N4 O4 Si4 -","4","1","","Min, Taewoo; Fettinger, James C.; Franz, Annaliese K.","Enantiocontrol with a Hydrogen-bond Directing Pyrrolidinylsilanol Catalyst","ACS Catalysis","2012","2","8","1661","","10.1021/cs300290j","","","0.71073","MoKα","","0.0245","0.0224","","","0.0582","0.0603","","","","","","1.07","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4506586","9.4259","0.0017","5.1093","0.001","12.799","0.002","90","","110.279","0.003","90","","578.19","0.18","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C11 H8 Br N3 O3 -","- C11 H8 Br N3 O3 -","- C22 H16 Br2 N6 O6 -","2","1","","Li, Wenjun; Liu, Hui; Jiang, Xuefeng; Wang, Jian","Enantioselective Organocatalytic Conjugate Addition of Nitroalkanes to Electrophilic 2-Iminochromenes","ACS Catalysis","2012","2","8","1535","","10.1021/cs300313j","","","0.71073","MoKα","","0.037","0.033","","","0.0785","0.0798","","","","","","1.045","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4506587","31.222","0.005","17.025","0.005","23.69","0.005","90","","101.133","0.005","90","","12356","5","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C62 H70 Fe2 N16 O2 -","- C62 H70 Fe2 N16 O2 -","- C496 H560 Fe16 N128 O16 -","8","1","","Yu, Renyuan Pony; Darmon, Jonathan M.; Hoyt, Jordan M.; Margulieux, Grant W.; Turner, Zoë R.; Chirik, Paul J.","High-Activity Iron Catalysts for the Hydrogenation of Hindered, Unfunctionalized Alkenes","ACS Catalysis","2012","2","8","1760","","10.1021/cs300358m","","","1.54185","CuKα","","0.0795","0.0696","","","0.2117","0.2207","","","","","","1.054","","","","has coordinates,has disorder","179601","2020-10-21","18:00:00",""
"4506588","15.7139","0.0007","10.318","0.0005","17.0218","0.0008","90","","98.758","0.001","90","","2727.7","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C29 H29 Fe N9 -","- C29 H29 Fe N9 -","- C116 H116 Fe4 N36 -","4","1","","Yu, Renyuan Pony; Darmon, Jonathan M.; Hoyt, Jordan M.; Margulieux, Grant W.; Turner, Zoë R.; Chirik, Paul J.","High-Activity Iron Catalysts for the Hydrogenation of Hindered, Unfunctionalized Alkenes","ACS Catalysis","2012","2","8","1760","","10.1021/cs300358m","","","0.71073","MoKα","","0.0631","0.0361","","","0.0808","0.094","","","","","","0.836","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4507135","9.7393","0.0004","13.5428","0.0006","16.9533","0.0007","94.039","0.001","104.186","0.001","109.322","0.001","2017.54","0.15","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C39 H21 Ag3 F18 N6 -","- C39 H21 Ag3 F18 N6 -","- C78 H42 Ag6 F36 N12 -","2","1","","Flores, Jaime A.; Komine, Nobuyuki; Pal, Kuntal; Pinter, Balazs; Pink, Maren; Chen, Chun-Hsing; Caulton, Kenneth G.; Mindiola, Daniel J.","Silver(I)-Catalyzed Insertion of Carbene into Alkane C‒H Bonds and the Origin of the Special Challenge of Methane Activation Using DFT as a Mechanistic Probe","ACS Catalysis","2012","2","10","2066","","10.1021/cs300256b","","","0.71073","MoKα","","0.0345","0.0233","","","0.0442","0.0479","","","","","","1.01","","","","has coordinates","198632","2020-10-21","18:00:00",""
"4507136","11.2332","0.0009","16.7375","0.0014","33.095","0.003","90","","90","","90","","6222.4","0.9","173","2","173","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","08212z","","","- C31 H31 Cl3 Cr N4 P -","- C31 H31 Cl3 Cr N4 P -","- C248 H248 Cl24 Cr8 N32 P8 -","8","1","","Sydora, Orson L.; Jones, Thomas C.; Small, Brooke L.; Nett, Alex J.; Fischer, Anne A.; Carney, Michael J.","Selective Ethylene Tri-/Tetramerization Catalysts","ACS Catalysis","2012","2","12","2452","","10.1021/cs300488t","","","0.71073","MoKα","","0.0636","0.0363","","","0.0865","0.0953","","","","","","0.99","","","","has coordinates","179607","2020-10-21","18:00:00",""
"4507137","11.5487","0.0016","14.419","0.002","15.38","0.002","90","","90","","90","","2561.1","0.6","295","2","295","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C23 H26 Cl3 Cr N3 P -","- C23 H26 Cl3 Cr N3 P -","- C92 H104 Cl12 Cr4 N12 P4 -","4","1","","Sydora, Orson L.; Jones, Thomas C.; Small, Brooke L.; Nett, Alex J.; Fischer, Anne A.; Carney, Michael J.","Selective Ethylene Tri-/Tetramerization Catalysts","ACS Catalysis","2012","2","12","2452","","10.1021/cs300488t","","","0.71073","MoKα","","0.0613","0.0386","","","0.0802","0.0904","","","","","","1.021","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507138","10.788","0.002","12.131","0.005","16.206","0.005","89.72","0.02","71.49","0.03","64.83","0.02","1799.1","1.1","100","2","100","2","","","","","","","","8","P -1","-P 1","2","p-CymeneRu(2,6-Me2NacNac)OTf","","","- C33 H40 Cl3 F3 N2 O3 Ru S -","- C33 H40 Cl3 F3 N2 O3 Ru S -","- C66 H80 Cl6 F6 N4 O6 Ru2 S2 -","2","1","","Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.","Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes","ACS Catalysis","2012","2","12","2505","","10.1021/cs300499d","","","0.71073","MoKα","","0.1058","0.0631","","","0.1188","0.1386","","","","","","1.091","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507139","13.3963","0.0004","12.4531","0.0003","23.0725","0.0006","90","","106.164","0.003","90","","3696.92","0.18","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C35 H44 Cl3 F3 N2 O3 Ru S -","- C35 H44 Cl3 F3 N2 O3 Ru S -","- C140 H176 Cl12 F12 N8 O12 Ru4 S4 -","4","1","","Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.","Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes","ACS Catalysis","2012","2","12","2505","","10.1021/cs300499d","","","0.71073","MoKα","","0.0349","0.027","","","0.0603","0.0653","","","","","","1.044","","","","has coordinates","179607","2020-10-21","18:00:00",""
"4507140","13.411","0.0009","14.9649","0.001","18.0317","0.0012","98.982","0.006","96.074","0.005","108.632","0.006","3340","0.4","133","2","133","2","","","","","","","","8","P -1","-P 1","2","C6H6Ru(2,6-Me2NacnacPhOTf.2THF","","","- C29.91 H29 Cl0.09 F2.73 N2 O2.73 Ru S0.91 -","- C29.909 H29 Cl0.091 F2.727 N2 O2.727 Ru S0.909 -","- C119.636 H116 Cl0.364 F10.908 N8 O10.908 Ru4 S3.636 -","4","2","","Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.","Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes","ACS Catalysis","2012","2","12","2505","","10.1021/cs300499d","","","0.71073","","","0.0898","0.0618","","","0.1532","0.1684","","","","","","0.961","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507141","7.7447","0.0002","12.5622","0.0004","12.1814","0.0004","90","","94.917","0.003","90","","1180.77","0.06","133","2","133","2","","","","","","","","4","P 1 21 1","P 2yb","4","C6H6Ru(Me)2,6-MeNacnac","","","- C28 H34 N2 Ru -","- C28 H34 N2 Ru -","- C56 H68 N4 Ru2 -","2","1","","Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.","Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes","ACS Catalysis","2012","2","12","2505","","10.1021/cs300499d","","","0.7107","MoKα","","0.0192","0.0187","","","0.0466","0.047","","","","","","1.067","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507142","17.2281","0.0002","17.5318","0.0002","18.888","0.0002","90","","104.533","0.0005","90","","5522.39","0.11","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C51 H48 B F25 N P2 Rh -","- C51 H48 B F25 N P2 Rh -","- C204 H192 B4 F100 N4 P8 Rh4 -","4","1","","Pernik, Indrek; Hooper, Joel F.; Chaplin, Adrian B.; Weller, Andrew S.; Willis, Michael C.","Exploring Small Bite-Angle Ligands for the Rhodium-Catalyzed Intermolecular Hydroacylation of β-S-Substituted Aldehydes with 1-Octene and 1-Octyne","ACS Catalysis","2012","2","12","2779","","10.1021/cs300541m","","","0.71073","MoKα","","0.0522","0.0395","","","0.0955","0.1044","","","","","","1.033","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507143","12.2384","0.0002","15.4948","0.0003","17.5543","0.0003","103.603","0.0007","109.864","0.0008","98.834","0.0007","2942.02","0.09","150","2","150","2","","","","","","","","9","P -1","-P 1","2","","","","- C53 H51 B F24 N O P2 Rh S -","- C53 H51 B F24 N O P2 Rh S -","- C106 H102 B2 F48 N2 O2 P4 Rh2 S2 -","2","1","","Pernik, Indrek; Hooper, Joel F.; Chaplin, Adrian B.; Weller, Andrew S.; Willis, Michael C.","Exploring Small Bite-Angle Ligands for the Rhodium-Catalyzed Intermolecular Hydroacylation of β-S-Substituted Aldehydes with 1-Octene and 1-Octyne","ACS Catalysis","2012","2","12","2779","","10.1021/cs300541m","","","0.71073","MoKα","","0.0917","0.066","","","0.162","0.1787","","","","","","1.033","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507144","13.1403","0.0001","13.1403","0.0001","34.4622","0.0002","90","","90","","90","","5950.5","0.07","150","2","150","2","","","","","","","","6","P 43","P 4cw","78","","","","- C57 H52 B F26 P2 Rh -","- C57 H52 B F26 P2 Rh -","- C228 H208 B4 F104 P8 Rh4 -","4","1","","Pernik, Indrek; Hooper, Joel F.; Chaplin, Adrian B.; Weller, Andrew S.; Willis, Michael C.","Exploring Small Bite-Angle Ligands for the Rhodium-Catalyzed Intermolecular Hydroacylation of β-S-Substituted Aldehydes with 1-Octene and 1-Octyne","ACS Catalysis","2012","2","12","2779","","10.1021/cs300541m","","","0.71073","MoKα","","0.0443","0.0392","","","0.0959","0.0996","","","","","","1.023","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507145","17.7994","0.0001","17.3901","0.0002","19.0524","0.0002","90","","109.328","0.0004","90","","5564.97","0.09","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H49 B F25 P2 Rh -","- C52 H49 B F25 P2 Rh -","- C208 H196 B4 F100 P8 Rh4 -","4","1","","Pernik, Indrek; Hooper, Joel F.; Chaplin, Adrian B.; Weller, Andrew S.; Willis, Michael C.","Exploring Small Bite-Angle Ligands for the Rhodium-Catalyzed Intermolecular Hydroacylation of β-S-Substituted Aldehydes with 1-Octene and 1-Octyne","ACS Catalysis","2012","2","12","2779","","10.1021/cs300541m","","","0.71073","MoKα","","0.0637","0.0474","","","0.1217","0.1337","","","","","","1.015","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507146","12.6572","0.0001","13.247","0.0001","19.6804","0.0002","104.275","0.0005","106.494","0.0005","91.3854","0.0004","3050.53","0.05","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C59 H56 B F26 P2 Rh -","- C59 H56 B F26 P2 Rh -","- C118 H112 B2 F52 P4 Rh2 -","2","1","","Pernik, Indrek; Hooper, Joel F.; Chaplin, Adrian B.; Weller, Andrew S.; Willis, Michael C.","Exploring Small Bite-Angle Ligands for the Rhodium-Catalyzed Intermolecular Hydroacylation of β-S-Substituted Aldehydes with 1-Octene and 1-Octyne","ACS Catalysis","2012","2","12","2779","","10.1021/cs300541m","","","0.71073","MoKα","","0.0653","0.0454","","","0.1086","0.1193","","","","","","1.033","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507147","13.8162","0.0001","18.0951","0.0001","26.4511","0.0003","90","","92.0377","0.0003","90","","6608.74","0.1","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C63 H64 B F25 N P2 Rh -","- C63 H64 B F25 N P2 Rh -","- C252 H256 B4 F100 N4 P8 Rh4 -","4","1","","Pernik, Indrek; Hooper, Joel F.; Chaplin, Adrian B.; Weller, Andrew S.; Willis, Michael C.","Exploring Small Bite-Angle Ligands for the Rhodium-Catalyzed Intermolecular Hydroacylation of β-S-Substituted Aldehydes with 1-Octene and 1-Octyne","ACS Catalysis","2012","2","12","2779","","10.1021/cs300541m","","","0.71073","MoKα","","0.078","0.0584","","","0.1438","0.1536","","","","","","1.078","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4507148","12.747","0.001","14.427","0.001","19.799","0.001","90","","96.74","0.01","90","","3615.9","0.4","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C39 H51 Cu N2 O -","- C39 H51 Cu N2 O -","- C156 H204 Cu4 N8 O4 -","4","1","","Pouy, Mark J.; Delp, Samuel A.; Uddin, Jamal; Ramdeen, Vijay M.; Cochrane, Nikki A.; Fortman, George C.; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Myers, William H.","Intramolecular Hydroalkoxylation and Hydroamination of Alkynes Catalyzed by Cu(I) Complexes Supported byN-Heterocyclic Carbene Ligands","ACS Catalysis","2012","2","10","2182","","10.1021/cs300544w","","","0.71073","MoKα","","0.0703","0.0427","","","0.1078","0.1195","","","","","","1.029","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4507149","14.5719","0.0015","17.2445","0.0018","7.3877","0.0008","90","","90","","90","","1856.4","0.3","150","2","150","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C19 H18 Co O4 P -","- C19 H18 Co O4 P -","- C76 H72 Co4 O16 P4 -","4","1","","Birbeck, James M.; Haynes, Anthony; Adams, Harry; Damoense, Llewellyn; Otto, Stefanus","Ligand Effects on Reactivity of Cobalt Acyl Complexes","ACS Catalysis","2012","2","12","2512","","10.1021/cs300589n","","","0.71073","MoKα","","0.032","0.0279","","","0.0665","0.0683","","","","","","1.049","","","","has coordinates","179607","2020-10-21","18:00:00",""
"4507150","9.0646","0.0008","9.2649","0.0008","11.4599","0.001","94.012","0.006","108.645","0.005","109.326","0.005","843.74","0.14","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H25 Co O3 P -","- C16 H25 Co O3 P -","- C32 H50 Co2 O6 P2 -","2","1","","Birbeck, James M.; Haynes, Anthony; Adams, Harry; Damoense, Llewellyn; Otto, Stefanus","Ligand Effects on Reactivity of Cobalt Acyl Complexes","ACS Catalysis","2012","2","12","2512","","10.1021/cs300589n","","","0.71073","MoKα","","0.0806","0.0592","","","0.1569","0.1798","","","","","","1.028","","","","has coordinates","179607","2020-10-21","18:00:00",""
"4507151","12.6461","0.0005","9.7325","0.0004","14.7834","0.0005","90","","110.949","0.002","90","","1699.24","0.11","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C32 H50 Co2 O6 P2 -","- C32 H50 Co2 O6 P2 -","- C64 H100 Co4 O12 P4 -","2","0.5","","Birbeck, James M.; Haynes, Anthony; Adams, Harry; Damoense, Llewellyn; Otto, Stefanus","Ligand Effects on Reactivity of Cobalt Acyl Complexes","ACS Catalysis","2012","2","12","2512","","10.1021/cs300589n","","","0.71073","MoKα","","0.0373","0.0295","","","0.0699","0.0741","","","","","","1.059","","","","has coordinates,has disorder","179607","2020-10-21","18:00:00",""
"4510835","10.3322","0.0004","10.5059","0.0005","10.5715","0.0005","90","","90","","90","","1147.53","0.09","208","2","208","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C11 H18 N O2 Rh -","- C11 H18 N O2 Rh -","- C44 H72 N4 O8 Rh4 -","4","1","","Walters, Annemarie J. C.; Jellema, Erica; Finger, Markus; Aarnoutse, Petra; Smits, Jan M. M.; Reek, Joost N. H.; de Bruin, Bas","Rh-Mediated Carbene Polymerization: from Multistep Catalyst Activation to Alcohol-Mediated Chain-Transfer","ACS Catalysis","2012","2","2","246","","10.1021/cs200607s","","","0.71073","MoKα","","0.03","0.0254","","0.0454","0.0442","0.0454","","","1.082","","","1.082","","","","has coordinates","179655","2020-10-21","18:00:00",""
"4510836","32.151","0.004","9.3724","0.001","19.869","0.003","90","","107.394","0.009","90","","5713.4","1.3","208","2","208","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C35 H38 P Rh -","- C35 H38 P Rh -","- C280 H304 P8 Rh8 -","8","1","","Walters, Annemarie J. C.; Jellema, Erica; Finger, Markus; Aarnoutse, Petra; Smits, Jan M. M.; Reek, Joost N. H.; de Bruin, Bas","Rh-Mediated Carbene Polymerization: from Multistep Catalyst Activation to Alcohol-Mediated Chain-Transfer","ACS Catalysis","2012","2","2","246","","10.1021/cs200607s","","","0.71073","MoKα","","0.0502","0.0403","","0.094","0.0905","0.094","","","1.247","","","1.247","","","","has coordinates","179655","2020-10-21","18:00:00",""
"4510837","16.9808","0.0003","8.2512","0.0001","27.3173","0.0005","90","","122.317","0.001","90","","3234.62","0.1","293","2","293","2","","","","","","","synthesis","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H22 Cl2 N2 Ru -","- C14 H22 Cl2 N2 Ru -","- C112 H176 Cl16 N16 Ru8 -","8","2","","Díez, Josefina; Gimeno, José; Lledós, Agustí; Suárez, Francisco J.; Vicent, Cristian","Imidazole Based Ruthenium(IV) Complexes as Highly Efficient Bifunctional Catalysts for the Redox Isomerization of Allylic Alcohols in Aqueous Medium: Water as Cooperating Ligand","ACS Catalysis","2012","2","10","2087","","10.1021/cs300369j","","","0.71073","MoKα","","0.0553","0.0333","","","0.09","0.128","","","","","","0.971","","","","has coordinates","179655","2020-10-21","18:00:00",""
"4510838","14.9645","0.0001","14.1657","0.0001","15.9196","0.0001","90","","90","","90","","3374.68","0.04","293","2","293","2","","","","","","","synthesis","5","P b c a","-P 2ac 2ab","61","","","","- C17 H22 Cl2 N2 Ru -","- C17 H22 Cl2 N2 Ru -","- C136 H176 Cl16 N16 Ru8 -","8","1","","Díez, Josefina; Gimeno, José; Lledós, Agustí; Suárez, Francisco J.; Vicent, Cristian","Imidazole Based Ruthenium(IV) Complexes as Highly Efficient Bifunctional Catalysts for the Redox Isomerization of Allylic Alcohols in Aqueous Medium: Water as Cooperating Ligand","ACS Catalysis","2012","2","10","2087","","10.1021/cs300369j","","","1.54184","CuKα","","0.0218","0.0208","","","0.055","0.0556","","","","","","1.035","","","","has coordinates","179655","2020-10-21","18:00:00",""
"4510839","12.1026","0.0005","11.1887","0.0005","11.2215","0.0003","90","","93.417","0.002","90","","1516.83","0.1","293","2","293","2","","","","","","","synthesis","5","C 1 c 1","C -2yc","9","","","","- C13 H20 Cl2 N2 Ru -","- C13 H20 Cl2 N2 Ru -","- C52 H80 Cl8 N8 Ru4 -","4","1","","Díez, Josefina; Gimeno, José; Lledós, Agustí; Suárez, Francisco J.; Vicent, Cristian","Imidazole Based Ruthenium(IV) Complexes as Highly Efficient Bifunctional Catalysts for the Redox Isomerization of Allylic Alcohols in Aqueous Medium: Water as Cooperating Ligand","ACS Catalysis","2012","2","10","2087","","10.1021/cs300369j","","","0.71073","MoKα","","0.0328","0.0293","","","0.0894","0.1032","","","","","","1.167","","","","has coordinates","179655","2020-10-21","18:00:00",""