# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-29T13:46:29+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 = 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
"4501447","16.8818","0.0005","10.7967","0.0003","20.6102","0.0006","90","","99.5901","0.0007","90","","3704.08","0.19","100.2","","100.2","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C39 H42 Cl4 N2 O2 Ti -","- C39 H42 Cl4 N2 O2 Ti -","- C156 H168 Cl16 N8 O8 Ti4 -","4","1","","Terao, Hiroshi; Iwashita, Akihiko; Matsukawa, Naoto; Ishii, Seiichi; Mitani, Makoto; Tanaka, Hidetsugu; Nakano, Takashi; Fujita, Terunori","Ethylene and Ethylene/α-Olefin (Co)Polymerization Behavior of Bis(phenoxy−imine)Ti Catalysts: Significant Substituent Effects on Activity and Comonomer Incorporation","ACS Catalysis","2011","1","4","254","","10.1021/cs100148a","","","0.7107","MoKα","","","0.0413","","","","0.1053","","","","","","0.872","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4501448","15.976","0.002","25.591","0.002","10.943","0.005","90","","102.3","0.02","90","","4371","2","223.2","","223.2","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C47 H59 Cl2 N2 O2 Ti -","- C47 H32 Cl2 N2 O2 Ti -","- C188 H128 Cl8 N8 O8 Ti4 -","4","1","","Terao, Hiroshi; Iwashita, Akihiko; Matsukawa, Naoto; Ishii, Seiichi; Mitani, Makoto; Tanaka, Hidetsugu; Nakano, Takashi; Fujita, Terunori","Ethylene and Ethylene/α-Olefin (Co)Polymerization Behavior of Bis(phenoxy−imine)Ti Catalysts: Significant Substituent Effects on Activity and Comonomer Incorporation","ACS Catalysis","2011","1","4","254","","10.1021/cs100148a","","","0.7107","MoKα","","0.0635","0.0635","","","0.1676","0.1676","","","","","","1.01","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4501449","7.8416","0.0014","13.964","0.002","9.5724","0.0016","90","","106.198","0.003","90","","1006.6","0.3","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C20 H19 Br N4 O5 -","- C20 H19 Br N4 O5 -","- C40 H38 Br2 N8 O10 -","2","1","","Hua, Qiu-Lin; Li, Chao; Wang, Xu-Fan; Lu, Liang-Qiu; Chen, Jia-Rong; Xiao, Wen-Jing","Enantioselective Synthesis of Chromans with a Quaternary Stereogenic Centre through Catalytic Asymmetric Cascade Reactions","ACS Catalysis","2011","1","3","221","","10.1021/cs100161k","","","0.71073","MoKα","","0.0406","0.034","","","0.0769","0.079","","","","","","0.947","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501450","10.8363","0.0005","13.4156","0.0005","16.1656","0.0007","90","","96.788","0.001","90","","2333.61","0.17","153","2","153","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H32 B N3 O3 Zn -","- C22 H32 B N3 O3 Zn -","- C88 H128 B4 N12 O12 Zn4 -","4","1","","Mukherjee, Debabrata; Thompson, Richard R.; Ellern, Arkady; Sadow, Aaron D.","Coordinatively Saturated Tris(oxazolinyl)borato Zinc Hydride-Catalyzed Cross Dehydrocoupling of Silanes and Alcohols","ACS Catalysis","2011","1","7","698","","10.1021/cs2001016","","","0.71073","MoKα","","0.0308","0.0245","","","0.067","0.0704","","","","","","1.04","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501451","21.569","0.009","9.896","0.004","15.813","0.007","90","","106.292","0.006","90","","3240","2","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Sad225","","","- C31 H42 B N3 O4.5 Zn -","- C29 H38 B N3 O4 Zn -","- C116 H152 B4 N12 O16 Zn4 -","4","1","","Mukherjee, Debabrata; Thompson, Richard R.; Ellern, Arkady; Sadow, Aaron D.","Coordinatively Saturated Tris(oxazolinyl)borato Zinc Hydride-Catalyzed Cross Dehydrocoupling of Silanes and Alcohols","ACS Catalysis","2011","1","7","698","","10.1021/cs2001016","","","0.71073","MoKα","","0.056","0.0403","","","0.1033","0.1123","","","","","","0.834","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4501452","7.821","0.002","8.589","0.003","13.088","0.004","84.193","0.004","86.915","0.004","63.19","0.004","780.6","0.4","173","2","173","2","","","","","","","","4","P -1","-P 1","2","Sad221_David","","","- C17 H20 O2 Si -","- C17 H20 O2 Si -","- C34 H40 O4 Si2 -","2","1","","Mukherjee, Debabrata; Thompson, Richard R.; Ellern, Arkady; Sadow, Aaron D.","Coordinatively Saturated Tris(oxazolinyl)borato Zinc Hydride-Catalyzed Cross Dehydrocoupling of Silanes and Alcohols","ACS Catalysis","2011","1","7","698","","10.1021/cs2001016","","","0.71073","MoKα","","0.1013","0.0593","","","0.1372","0.1564","","","","","","1.034","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501453","7.7423","0.0004","12.8158","0.0007","13.6032","0.0008","90","","97.565","0.001","90","","1338.01","0.13","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Sad220","","","- C13 H20 O2 Si -","- C13 H20 O2 Si -","- C52 H80 O8 Si4 -","4","1","","Mukherjee, Debabrata; Thompson, Richard R.; Ellern, Arkady; Sadow, Aaron D.","Coordinatively Saturated Tris(oxazolinyl)borato Zinc Hydride-Catalyzed Cross Dehydrocoupling of Silanes and Alcohols","ACS Catalysis","2011","1","7","698","","10.1021/cs2001016","","","0.71073","MoKα","","0.0405","0.0382","","","0.1036","0.106","","","","","","1.057","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501455","17.633","0.003","10.0494","0.0016","22.504","0.003","90","","97.714","0.003","90","","3951.6","1.1","243","2","243","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C41 H55 Hf N5 S -","- C41 H55 Hf N5 S -","- C164 H220 Hf4 N20 S4 -","4","1","","Diamond, Gary M.; Hall, Keith A.; LaPointe, Anne M.; Leclerc, Margarete K.; Longmire, James; Shoemaker, James A. W.; Sun, Pu","High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido Catalysts for the Isospecific Polymerization of Propylene","ACS Catalysis","2011","1","8","887","","10.1021/cs200180x","","","0.71073","MoKα","","0.0404","0.0307","","","0.0792","0.0824","","","","","","1.033","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501456","11.2458","0.001","13.4734","0.0011","13.5863","0.0011","67.489","0.002","81.795","0.002","88.766","0.002","1881","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C38 H46 Hf N2 S -","- C38 H46 Hf N2 S -","- C76 H92 Hf2 N4 S2 -","2","1","","Diamond, Gary M.; Hall, Keith A.; LaPointe, Anne M.; Leclerc, Margarete K.; Longmire, James; Shoemaker, James A. W.; Sun, Pu","High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido Catalysts for the Isospecific Polymerization of Propylene","ACS Catalysis","2011","1","8","887","","10.1021/cs200180x","","","0.71073","MoKα","","0.1059","0.0564","","","0.1563","0.1725","","","","","","1.018","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501457","14.4153","0.0019","14.2346","0.0019","16.653","0.002","90","","98.959","0.003","90","","3375.4","0.8","243","2","243","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C35 H46 Hf N4 O S -","- C35 H46 Hf N4 O S -","- C140 H184 Hf4 N16 O4 S4 -","4","1","","Diamond, Gary M.; Hall, Keith A.; LaPointe, Anne M.; Leclerc, Margarete K.; Longmire, James; Shoemaker, James A. W.; Sun, Pu","High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido Catalysts for the Isospecific Polymerization of Propylene","ACS Catalysis","2011","1","8","887","","10.1021/cs200180x","","","0.71073","MoKα","","0.0464","0.0301","","","0.0731","0.0782","","","","","","1.015","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501458","21.626","0.005","19.173","0.004","25.68","0.005","90","","108.965","0.004","90","","10070","4","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H72 Hf N6 O -","- C48 H72 Hf N6 O -","- C384 H576 Hf8 N48 O8 -","8","2","","Diamond, Gary M.; Hall, Keith A.; LaPointe, Anne M.; Leclerc, Margarete K.; Longmire, James; Shoemaker, James A. W.; Sun, Pu","High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido Catalysts for the Isospecific Polymerization of Propylene","ACS Catalysis","2011","1","8","887","","10.1021/cs200180x","","","0.71073","MoKα","","0.2164","0.0813","","","0.1783","0.2299","","","","","","0.971","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501459","8.972","0.0002","9.6985","0.0002","18.4616","0.0003","100.458","0.001","94.892","0.001","90.021","0.001","1573.79","0.05","200","2","200","2","","","","","","","","7","P -1","-P 1","2","8 in manuscript","","","- C33 H49 Cl N O P Ru -","- C33 H49 Cl N O P Ru -","- C66 H98 Cl2 N2 O2 P2 Ru2 -","2","1","","Schachner, Jörg A.; Cabrera, José; Padilla, Robin; Fischer, Christoph; van der Schaaf, Paul A.; Pretot, Roger; Rominger, Frank; Limbach, Michael","A Set of Olefin Metathesis Catalysts with Extraordinary Stickiness to Silica","ACS Catalysis","2011","1","8","872","","10.1021/cs2002109","","","0.71073","MoKα","","0.0861","0.0528","","","0.0828","0.0924","","","","","","1.057","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501460","16.7458","0.0015","16.9502","0.0015","14.9589","0.0013","90","","109.887","0.002","90","","3992.8","0.6","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","10 in manuscript","","","- C43 H50 Cl N3 O Ru -","- C43 H50 Cl N3 O Ru -","- C172 H200 Cl4 N12 O4 Ru4 -","4","1","","Schachner, Jörg A.; Cabrera, José; Padilla, Robin; Fischer, Christoph; van der Schaaf, Paul A.; Pretot, Roger; Rominger, Frank; Limbach, Michael","A Set of Olefin Metathesis Catalysts with Extraordinary Stickiness to Silica","ACS Catalysis","2011","1","8","872","","10.1021/cs2002109","","","0.71073","MoKα","","0.0579","0.0463","","","0.1058","0.1106","","","","","","1.096","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501461","7.944","0.004","8.854","0.004","16.032","0.007","79.805","0.009","81.63","0.012","80.763","0.011","1087.4","0.9","293.15","","293.15","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H36 F5 N4 O4 Zn -","- C18 H20 F6 N4 O4 Zn -","- C36 H40 F12 N8 O8 Zn2 -","2","1","","Maegawa, Yusuke; Ohshima, Takashi; Hayashi, Yukiko; Agura, Kazushi; Iwasaki, Takanori; Mashima, Kazushi","Additive Effect ofN-Heteroaromatics on Transesterification Catalyzed by Tetranuclear Zinc Cluster","ACS Catalysis","2011","1","10","1178","","10.1021/cs200224b","","","0.71075","MoKα","","0.0615","0.0477","","","0.1315","0.1532","","","","","","1.058","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501462","13.76","0.003","24.958","0.006","14.913","0.004","90","","101.799","0.004","90","","5013","2","138","2","138","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C42 H78 N2 O8 Pd Si2 -","- C42 H78 N2 O8 Pd Si2 -","- C168 H312 N8 O32 Pd4 Si8 -","4","1","","Choi, Yeon S.; Moschetta, Eric G.; Miller, Jeffrey T.; Fasulo, Meg; McMurdo, Meredith J.; Rioux, Robert M.; Tilley, T. Don","Highly Dispersed Pd-SBA15 Materials from Tris(tert-butoxy)siloxy Complexes of Pd(II)","ACS Catalysis","2011","1","10","1166","","10.1021/cs2002719","","","0.71073","MoKα","","0.078","0.0506","","","0.1108","0.1271","","","","","","1.066","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501463","33.989","0.004","9.3744","0.001","28.483","0.003","90","","121.11","0.001","90","","7770.2","1.5","128","2","128","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C31 H54 N2 O4 Pd Si -","- C36.483 H51.669 N2 O4 Pd Si -","- C291.864 H413.352 N16 O32 Pd8 Si8 -","8","1","","Choi, Yeon S.; Moschetta, Eric G.; Miller, Jeffrey T.; Fasulo, Meg; McMurdo, Meredith J.; Rioux, Robert M.; Tilley, T. Don","Highly Dispersed Pd-SBA15 Materials from Tris(tert-butoxy)siloxy Complexes of Pd(II)","ACS Catalysis","2011","1","10","1166","","10.1021/cs2002719","","","0.71073","MoKα","","0.0465","0.0406","","","0.1316","0.1369","","","","","","1.602","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501464","8.8289","0.0008","32.679","0.003","16.3726","0.0015","90","","90","","90","","4723.8","0.7","123","2","123","2","","","","","","","","7","F d d 2","F 2 -2d","43","07218b","","","- C16 H30 F6 Fe N4 O6 S2 -","- C16 H30 F6 Fe N4 O6 S2 -","- C128 H240 F48 Fe8 N32 O48 S16 -","8","0.5","","Feng, Yan; England, Jason; Que, Lawrence","Iron-Catalyzed Olefin Epoxidation and cis-Dihydroxylation by Tetraalkylcyclam Complexes: the Importance of cis-Labile Sites","ACS Catalysis","2011","1","9","1035","","10.1021/cs200292h","","","0.71073","MoKα","","0.0224","0.0213","","","0.0544","0.0551","","","","","","1.097","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501465","7.7306","0.0015","10.879","0.002","13.935","0.003","87.26","0.03","78.61","0.03","82.14","0.03","1137.8","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H23 Cl4 N3 Ni O2 -","- C20 H23 Cl4 N3 Ni O2 -","- C40 H46 Cl8 N6 Ni2 O4 -","2","1","","Zhang, Liping; Hao, Xiang; Sun, Wen-Hua; Redshaw, Carl","Synthesis, Characterization, and Ethylene Polymerization Behavior of 8-(Nitroarylamino)-5,6,7-trihydroquinolylnickel Dichlorides: Influence of the Nitro Group and Impurities on Catalytic Activity","ACS Catalysis","2011","1","10","1213","","10.1021/cs200308b","","","0.71073","MoKα","","0.0476","0.0443","","","0.1223","0.1246","","","","","","1.229","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501466","9.1206","0.0018","28.489","0.006","9.4194","0.0019","90","","116.45","0.03","90","","2191.3","1","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H25 Cl2 N3 Ni O2 -","- C21 H25 Cl2 N3 Ni O2 -","- C84 H100 Cl8 N12 Ni4 O8 -","4","1","","Zhang, Liping; Hao, Xiang; Sun, Wen-Hua; Redshaw, Carl","Synthesis, Characterization, and Ethylene Polymerization Behavior of 8-(Nitroarylamino)-5,6,7-trihydroquinolylnickel Dichlorides: Influence of the Nitro Group and Impurities on Catalytic Activity","ACS Catalysis","2011","1","10","1213","","10.1021/cs200308b","","","0.71073","MoKα","","0.061","0.054","","","0.1043","0.1081","","","","","","1.168","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501467","8.4918","0.0017","11.126","0.002","14.794","0.003","107.41","0.03","103.11","0.03","96.34","0.03","1274.8","0.6","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H25 Cl2 N3 Ni O2 -","- C21 H25 Cl2 N3 Ni O2 -","- C42 H50 Cl4 N6 Ni2 O4 -","2","1","","Zhang, Liping; Hao, Xiang; Sun, Wen-Hua; Redshaw, Carl","Synthesis, Characterization, and Ethylene Polymerization Behavior of 8-(Nitroarylamino)-5,6,7-trihydroquinolylnickel Dichlorides: Influence of the Nitro Group and Impurities on Catalytic Activity","ACS Catalysis","2011","1","10","1213","","10.1021/cs200308b","","","0.71073","MoKα","","0.0724","0.0644","","","0.1856","0.1924","","","","","","1.064","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501468","9.1269","0.0018","10.212","0.002","12.557","0.003","112.06","0.03","96.8","0.03","98.4","0.03","1053.7","0.5","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H23 Cl3 N3 Ni0.5 O2 -","- C20 H23 Cl3 N3 Ni0.5 O2 -","- C40 H46 Cl6 N6 Ni O4 -","2","1","","Zhang, Liping; Hao, Xiang; Sun, Wen-Hua; Redshaw, Carl","Synthesis, Characterization, and Ethylene Polymerization Behavior of 8-(Nitroarylamino)-5,6,7-trihydroquinolylnickel Dichlorides: Influence of the Nitro Group and Impurities on Catalytic Activity","ACS Catalysis","2011","1","10","1213","","10.1021/cs200308b","","","0.71073","MoKα","","0.0753","0.0643","","","0.159","0.1703","","","","","","1.3","","","","has coordinates","176467","2020-10-21","18:00:00",""