# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-20T01:09:08+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 'Nature Chemistry') AND volume = 5 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
"1516318","18.0373","0.0004","18.0373","0.0004","18.0373","0.0004","90","","90","","90","","5868.3","0.2","150","","150","","","","","","","","Synthesized by the authors. See text","4","I -4 3 d","I -4bd 2c 3","220","","","","- C25 H16 N4 O4 -","- C25 H16 N4 O4 -","- C300 H192 N48 O48 -","12","0.25","","Beaudoin, Daniel; Maris, Thierry; Wuest, James D.","Constructing monocrystalline covalent organic networks by polymerization","Nature Chemistry","2013","5","","830","834","10.1038/nchem.1730","","","1.54178","CuKα","","0.0318","0.0317","","","0.0786","0.079","","","","","","1.103","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516319","13.1545","0.0015","13.1545","0.0015","7.9818","0.0009","90","","90","","90","","1381.2","0.3","100","","100","","","","","","","","Synthesized by the authors. See text","4","P -4 b 2","P -4 -2ab","117","","","","- C25 H16 N4 O4 -","- C25 H16 N4 O4 -","- C50 H32 N8 O8 -","2","0.25","","Beaudoin, Daniel; Maris, Thierry; Wuest, James D.","Constructing monocrystalline covalent organic networks by polymerization","Nature Chemistry","2013","5","","830","834","10.1038/nchem.1730","","","1.54178","CuKα","","0.0892","0.0807","","","0.2344","0.2417","","","","","","1.12","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516320","13.421","0.003","13.421","0.003","8.528","0.0019","90","","90","","90","","1536.1","0.6","150","","150","","","","","","","","Synthesized by the authors. See text","5","P -4 b 2","P -4 -2ab","117","","","","- C24 H16 N4 O4 Si -","- C24 H16 N4 O4 Si -","- C48 H32 N8 O8 Si2 -","2","0.25","","Beaudoin, Daniel; Maris, Thierry; Wuest, James D.","Constructing monocrystalline covalent organic networks by polymerization","Nature Chemistry","2013","5","","830","834","10.1038/nchem.1730","","","1.54178","CuKα","","0.1102","0.0494","","","0.1023","0.1221","","","","","","1.019","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516321","15.7703","0.0005","15.7703","0.0005","7.0717","0.0002","90","","90","","90","","1758.75","0.09","100","","100","","","","","","","","Synthesized by the authors. See text","4","P 42/n :2","-P 4bc","86","","","","- C34 H28 N4 O4 -","- C34 H28 N4 O4 -","- C68 H56 N8 O8 -","2","0.25","","Beaudoin, Daniel; Maris, Thierry; Wuest, James D.","Constructing monocrystalline covalent organic networks by polymerization","Nature Chemistry","2013","5","","830","834","10.1038/nchem.1730","","","1.54178","CuKα","","0.0735","0.0685","","","0.21","0.2148","","","","","","1.108","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1547481","13.5027","0.0013","19.1805","0.0017","27.433","0.003","90","","91.337","0.004","90","","7102.9","1.2","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C68 H55 Ca F9 Mn3 N6 O20 S3 -","- C68 H55 Ca F9 Mn3 N6 O20 S3 -","- C272 H220 Ca4 F36 Mn12 N24 O80 S12 -","4","1","","Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor","Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters","Nature Chemistry","2013","5","","293","299","10.1038/NCHEM.1578","","","0.71073","MoKα","","0.1357","0.0647","","","0.0834","0.0879","","","","","","1.901","","","","has coordinates,has disorder","201511","2020-10-21","18:00:00",""
"1547482","14.7053","0.0008","14.7735","0.0008","18.5085","0.0011","69.988","0.003","72.802","0.003","69.91","0.002","3475.2","0.3","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C64 H45 Ca F9 Mn3 N6 O21 S3 -","- C64 H45 Ca F9 Mn3 N6 O21 S3 -","- C128 H90 Ca2 F18 Mn6 N12 O42 S6 -","2","1","","Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor","Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters","Nature Chemistry","2013","5","","293","299","10.1038/NCHEM.1578","","","0.71073","MoKα","","0.0572","0.0516","","","0.1732","0.1773","","","","","","1.669","","","","has coordinates","201512","2020-10-21","18:00:00",""
"1547483","11.679","0.0004","27.0308","0.0009","25.7452","0.0009","90","","93.682","0.002","90","","8110.8","0.5","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C76 H65 Ca F6 Mn3 N6 O19 S2 -","- C76 H65 Ca F6 Mn3 N6 O19 S2 -","- C304 H260 Ca4 F24 Mn12 N24 O76 S8 -","4","1","","Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor","Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters","Nature Chemistry","2013","5","","293","299","10.1038/NCHEM.1578","","","0.71073","MoKα","","0.1808","0.0939","","","0.2338","0.2615","","","","","","1.351","","","","has coordinates,has disorder","201513","2020-10-21","18:00:00",""
"1547484","16.0744","0.0008","26.0588","0.0013","20.2364","0.0011","90","","105.055","0.003","90","","8185.7","0.7","100","2","100","2","","","","","","","","9","P 1 21/n 1","-P 2yn","14","","","","- C75 H57 Cl2 F9 Mn3 N6 O20 S3 Sr -","- C75 H57 Cl2 F9 Mn3 N6 O20 S3 Sr -","- C300 H228 Cl8 F36 Mn12 N24 O80 S12 Sr4 -","4","1","","Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor","Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters","Nature Chemistry","2013","5","","293","299","10.1038/NCHEM.1578","","","0.71073","MoKα","","0.1455","0.1018","","","0.3081","0.3347","","","","","","1.683","","","","has coordinates,has disorder","201514","2020-10-21","18:00:00",""
"1547485","11.7071","0.0004","27.1019","0.0012","25.4494","0.0011","90","","93.564","0.002","90","","8059.1","0.6","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C76 H65 F6 Mn3 N6 O19 S2 Sr -","- C76 H65 F6 Mn3 N6 O19 S2 Sr -","- C304 H260 F24 Mn12 N24 O76 S8 Sr4 -","4","1","","Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor","Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters","Nature Chemistry","2013","5","","293","299","10.1038/NCHEM.1578","","","0.71073","MoKα","","0.1584","0.0865","","","0.1959","0.2193","","","","","","1.11","","","","has coordinates,has disorder","201515","2020-10-21","18:00:00",""
"1547486","14.3484","0.0008","14.3923","0.0007","18.5632","0.0009","72.643","0.003","73.273","0.003","70.956","0.003","3380.7","0.3","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C67.4 H47.11 F9 Mn3 N7.7 O18 S3 Zn -","- C67.404 H47.106 F9 Mn3 N7.702 O18 S3 Zn -","- C134.808 H94.212 F18 Mn6 N15.404 O36 S6 Zn2 -","2","1","","Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor","Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters","Nature Chemistry","2013","5","","293","299","10.1038/NCHEM.1578","","","0.71073","MoKα","","0.1119","0.0694","","","0.2015","0.2216","","","","","","1.466","","","","has coordinates,has disorder","201516","2020-10-21","18:00:00",""
"1547487","13.5641","0.0016","15.0073","0.0017","16.813","0.002","102.848","0.004","109.783","0.004","93.581","0.004","3104.3","0.6","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C126 H90 F12 Mn6 N12 Na2 O31.74 S4 -","- C126 H90 F12 Mn6 N12 Na2 O31.74 S4 -","- C126 H90 F12 Mn6 N12 Na2 O31.74 S4 -","1","0.5","","Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor","Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters","Nature Chemistry","2013","5","","293","299","10.1038/NCHEM.1578","","","0.71073","MoKα","","0.1426","0.0711","","","0.1588","0.1841","","","","","","1.434","","","","has coordinates,has disorder","201517","2020-10-21","18:00:00",""
"1547488","14.7253","0.0017","25.28","0.003","23.717","0.003","90","","102.212","0.006","90","","8629","1.8","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C72 H65 F9 Mn3 N6 O21 S3 Y -","- C72 H65 F9 Mn3 N6 O21 S3 Y -","- C288 H260 F36 Mn12 N24 O84 S12 Y4 -","4","1","","Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor","Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters","Nature Chemistry","2013","5","","293","299","10.1038/NCHEM.1578","","","0.71073","MoKα","","0.0794","0.0515","","","0.1233","0.1318","","","","","","1.07","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1551334","28.107","0.005","6.679","0.0006","13.398","0.002","90","","117.776","0.013","90","","2225.4","0.6","100","2","100","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C19 H21 Br O10 -","- C19 H21 Br O10 -","- C76 H84 Br4 O40 -","4","1","","Tobias N. Hoheisel; Stephen Schrettl; Roman Marty; Tanya K. Todorova; Clemence Corminboeuf; Andrzej Sienkiewicz; Rosario Scopelliti; W. Bernd Schweizer; Holger Frauenrath","A multistep single-crystal-to-single-crystal bromodiacetylene dimerization","Nature Chemistry","2013","5","","327","334","10.1038/nchem.1575","","","0.71073","MoKα","","0.0764","0.0539","","","0.1286","0.1424","","","","","","1.107","","","","has coordinates,has disorder","215831","2020-10-21","18:00:00",""
"1551335","28.5038","0.0003","6.6628","0.0006","13.4137","0.0007","90","","117.232","0.002","90","","2265.1","0.2","173","","173","","","","","","","","MAT ETH Zurich","4","C 1 2 1","C 2y","5","","","","- C19 H21 Br O10 -","- C19 H21 Br O10 -","- C76 H84 Br4 O40 -","4","1","","Tobias N. Hoheisel; Stephen Schrettl; Roman Marty; Tanya K. Todorova; Clemence Corminboeuf; Andrzej Sienkiewicz; Rosario Scopelliti; W. Bernd Schweizer; Holger Frauenrath","A multistep single-crystal-to-single-crystal bromodiacetylene dimerization","Nature Chemistry","2013","5","","327","334","10.1038/nchem.1575","","","0.71073","MoKα","","0.113","0.0808","","","0.2071","0.2282","","","","","","1.367","","","","has coordinates,has disorder","215832","2020-10-21","18:00:00",""
"1551336","7.2835","0.0002","12.3657","0.0004","24.4205","0.001","90","","90","","90","","2199.45","0.13","223","","223","","","","","","","","MAT ETH Zurich","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H21 Br O10 -","- C19 H21 Br O10 -","- C76 H84 Br4 O40 -","4","1","","Tobias N. Hoheisel; Stephen Schrettl; Roman Marty; Tanya K. Todorova; Clemence Corminboeuf; Andrzej Sienkiewicz; Rosario Scopelliti; W. Bernd Schweizer; Holger Frauenrath","A multistep single-crystal-to-single-crystal bromodiacetylene dimerization","Nature Chemistry","2013","5","","327","334","10.1038/nchem.1575","","","0.71073","MoKα","","0.0756","0.0559","","","0.1501","0.1645","","","","","","1.087","","","","has coordinates","301780","2025-08-18","21:43:23",""
"1551390","13.52","0.002","14.217","0.002","17.557","0.003","103.495","0.002","103.098","0.002","102.405","0.003","3065.8","0.8","150","","150","","","","","","","","","3","P -1","-P 1","2","","","","- C65 H65 N5 -","- C65 H65 N5 -","- C130 H130 N10 -","2","1","","Semin Lee; Chun-Hsing Chen; Amar H. Flood","A pentagonal cyanostar macrocycle with cyanostilbene CH donors binds anions and forms dialkylphosphate [3]rotaxanes","Nature Chemistry","2013","5","","704","710","10.1038/nchem.1668","","","0.71073","MoKα","","0.1665","0.113","","0.4339","0.3528","0.4339","","","","","","0.9949","","","","has coordinates,has disorder","215919","2020-10-21","18:00:00",""
"1551391","17.781","0.003","18.62","0.003","31.361","0.005","74.262","0.008","76.314","0.009","66.192","0.007","9048","3","150","","150","","","","","","","","","5","P -1","-P 1","2","","","","- C174 H196 N17 O13.5 P -","- C174 H196 N17 O13.5 P -","- C348 H392 N34 O27 P2 -","2","1","","Semin Lee; Chun-Hsing Chen; Amar H. Flood","A pentagonal cyanostar macrocycle with cyanostilbene CH donors binds anions and forms dialkylphosphate [3]rotaxanes","Nature Chemistry","2013","5","","704","710","10.1038/nchem.1668","","","0.71073","MoKα","","0.2004","0.14","","0.3785","0.3307","0.3785","","","","","","0.9925","","","","has coordinates,has disorder","215920","2020-10-21","18:00:00",""
"1551419","10.5002","0.0007","10.3073","0.001","16.5868","0.0017","90","","93.853","0.008","90","","1791.1","0.3","90","2","90","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C37 H50 N2 O11 -","- C37 H50 N2 O11 -","- C74 H100 N4 O22 -","2","1","","Russell R. A. Kitson; Chuan-Hsin Chang; Rui Xiong; Huw E. L. Williams; Adrienne L. Davis; William Lewis; Donna L. Dehn; David Siegel; S. Mark Roe; Chrisostomos Prodromou; David Ross; Christopher J. Moody","Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90","Nature Chemistry","2013","5","","307","314","10.1038/nchem.1596","","","1.5418","CuKα","","0.1233","0.0844","","","0.1962","0.2266","","","","","","1.056","","","","has coordinates","301780","2025-08-18","21:43:24",""
"1551486","6.3339","0.001","15.5864","0.0014","17.6362","0.0017","88.14","0.008","83.243","0.011","78.306","0.01","1693","0.4","120","","120","","","","","","","","","6","P -1","-P 1","2","","","","- C30 H32 F4 I2 N6 O4 -","- C30 H32 F4 I2 N6 O4 -","- C60 H64 F8 I4 N12 O8 -","2","1","","Lorenzo Meazza; Jonathan A. Foster; Katharina Fucke; Pierangelo Metrangolo; Giuseppe Resnati; Jonathan W. Steed","Halogen-bonding-triggered supramolecular gel formation","Nature Chemistry","2013","5","","42","47","10.1038/nchem.1496","","","0.7107","MoKα","","0.1319","0.0689","","","0.1146","0.1529","","","","","","1.027","","","","has coordinates","301780","2025-08-18","21:43:24",""
"1551487","4.6214","0.0007","9.4623","0.0015","28.332","0.005","90","","91.188","0.003","90","","1238.7","0.3","120","","120","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H20 F4 I2 N6 O2 -","- C22 H20 F4 I2 N6 O2 -","- C44 H40 F8 I4 N12 O4 -","2","0.5","","Lorenzo Meazza; Jonathan A. Foster; Katharina Fucke; Pierangelo Metrangolo; Giuseppe Resnati; Jonathan W. Steed","Halogen-bonding-triggered supramolecular gel formation","Nature Chemistry","2013","5","","42","47","10.1038/nchem.1496","","","0.7107","MoKα","","0.051855","0.043799","","","","0.070696","","","","","","1.28163","","","","has coordinates","301780","2025-08-18","21:43:24",""
"1551489","10.181","0.002","16.443","0.003","18.458","0.005","72.977","0.017","83.516","0.018","72.387","0.015","2815.1","1.1","103","2","103","2","","","","","","","","3","P -1","-P 1","2","","","","- C84 H34 Cl8 -","- C84 H34 Cl8 -","- C168 H68 Cl16 -","2","1","","Katsuaki Kawasumi; Qianyan Zhang; Yasutomo Segawa; Lawrence T. Scott; Kenichiro Itami","A grossly warped nanographene and the consequences of multiple odd-membered-ring defects","Nature Chemistry","2013","5","","739","744","10.1038/nchem.1704","","","0.71075","MoKα","","0.2215","0.1222","","","0.3111","0.3814","","","","","","1.051","","","","has coordinates,has disorder","288183","2023-12-08","14:42:10",""
"1551546","9.414","0.0002","9.4615","0.0002","23.4843","0.0005","87.8308","0.0017","79.2432","0.0018","63.911","0.002","1843.3","0.08","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C43 H54 N2 O3 -","- C43 H54 N2 O3 -","- C86 H108 N4 O6 -","2","1","","Lixu Yang; Catherine Adam; Gary S. Nichol; Scott L. Cockroft","How much do van der Waals dispersion forces contribute to molecular recognition in solution?","Nature Chemistry","2013","5","","1006","1010","10.1038/nchem.1779","","","1.54184","CuKα","","0.0675","0.0656","","","0.1689","0.1706","","","","","","1.038","","","","has coordinates,has disorder","216156","2020-10-21","18:00:00",""
"1551874","20.4825","0.0007","14.8334","0.0005","25.3877","0.0009","90","","96.261","0.002","90","","7667.4","0.5","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Gd2C2@C84.Ni(OEP).1.75toluene.0.25benzene","","","- C135.75 H59.5 Gd2 N4 Ni -","- C135.75 H59.5 Gd2 N4 Ni -","- C543 H238 Gd8 N16 Ni4 -","4","1","","Jianyuan Zhang; Faye L. Bowles; Daniel W. Bearden; W. Keith Ray; Tim Fuhrer; Youqing Ye; Caitlyn Dixon; Kim Harich; Richard F. Helm; Marilyn M. Olmstead; Alan L. Balch; Harry C. Dorn","A missing link in the transformation from asymmetric to symmetric metallofullerene cages implies a top-down fullerene formation mechanism","Nature Chemistry","2013","5","","880","885","10.1038/nchem.1748","","","0.7749","synchrotron","","0.1632","0.1154","","","0.3045","0.3286","","","","","","1.821","","","","has coordinates,has disorder","216515","2020-10-21","18:00:00",""
"1551875","19.853","0.0011","42.232","0.002","14.782","0.0012","90","","90","","90","","12393.7","1.4","133","2","133","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C29 H46 Ir N5 P2 -","- C29 H46 Ir N5 P2 -","- C464 H736 Ir16 N80 P32 -","16","1","","Stefan Michlik; Rhett Kempe","A sustainable catalytic pyrrole synthesis","Nature Chemistry","2013","5","","140","144","10.1038/nchem.1547","","","0.71069","MoKα","","0.081","0.0641","","","0.1434","0.1499","","","","","","0.98","","","","has coordinates","216516","2020-10-21","18:00:00",""
"1551876","23.001","0.0004","23.001","0.0004","17.621","0.0003","90","","90","","120","","8073.4","0.2","133","2","133","2","","","","","","","","5","P 32","P 32","145","","","","- C33 H47 Ir N5 P2 -","- C33 H47 Ir N5 P2 -","- C297 H423 Ir9 N45 P18 -","9","3","","Stefan Michlik; Rhett Kempe","A sustainable catalytic pyrrole synthesis","Nature Chemistry","2013","5","","140","144","10.1038/nchem.1547","","","0.71069","MoKα","","0.0328","0.0303","","","0.0641","0.0647","","","","","","0.958","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1551877","28.3772","0.0019","35.137","0.002","21.3407","0.0013","90","","90","","90","","21279","2","100","2","100","2","","","","","","","","3","C 2 2 21","C 2c 2","20","","","","- C114.75 H141 N12 -","- C114.695 H102 N12 -","- C917.56 H816 N96 -","8","1","","Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper","Molecular shape sorting using molecular organic cages","Nature Chemistry","2013","5","","276","281","10.1038/nchem.1550","","","0.71073","MoKα","","0.1155","0.106","","","0.3005","0.3055","","","","","","2.345","","","","has coordinates,has disorder","216519","2020-10-21","18:00:00",""
"1551878","20.515","0.003","28.04","0.004","35.607","0.005","90","","90","","90","","20483","5","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C108 H129 N12 -","- C107.995 H116.5 N12 -","- C863.96 H932 N96 -","8","2","","Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper","Molecular shape sorting using molecular organic cages","Nature Chemistry","2013","5","","276","281","10.1038/nchem.1550","","","0.71073","MoKα","","0.1101","0.0785","","","0.1999","0.2184","","","","","","1.286","","","","has coordinates,has disorder","216520","2020-10-21","18:00:00",""
"1551879","17.5354","0.001","18.0598","0.0011","24.493","0.002","90","","90.554","0.001","90","","7756.2","0.9","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C88 H104 N12 -","- C86.396 H101.995 N12 -","- C345.584 H407.98 N48 -","4","1","","Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper","Molecular shape sorting using molecular organic cages","Nature Chemistry","2013","5","","276","281","10.1038/nchem.1550","","","0.71073","MoKα","","0.0715","0.0558","","","0.1444","0.1533","","","","","","1.048","","","","has coordinates,has disorder","216521","2020-10-21","18:00:00",""
"1551880","17.701","0.0009","18.026","0.0009","24.9002","0.0018","90","","90.293","0.001","90","","7945","0.8","295","2","295","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C88 H104 N12 -","- C86.488 H102.11 N12 -","- C345.952 H408.44 N48 -","4","1","","Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper","Molecular shape sorting using molecular organic cages","Nature Chemistry","2013","5","","276","281","10.1038/nchem.1550","","","0.71073","MoKα","","0.0677","0.0522","","","0.1414","0.1518","","","","","","1.035","","","","has coordinates,has disorder","216522","2020-10-21","18:00:00",""
"1551881","7.4574","0.0004","5.66","0.0003","19.1444","0.0011","90","","97.282","0.001","90","","801.55","0.08","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H16.19 Br N2 O1.6 -","- C18 H16.192 Br N2 O1.596 -","- C36 H32.384 Br2 N4 O3.192 -","2","1","","Ling Li; Chao-Yuan Wang; Rongcai Huang; Mark R. Biscoe","Stereoretentive Pd-catalysed Stille cross-coupling reactions of secondary alkyl azastannatranes and aryl halides","Nature Chemistry","2013","5","","607","612","10.1038/nchem.1652","","","0.71073","MoKα","","0.0265","0.0236","","","0.0553","0.0564","","","","","","1.048","","","","has coordinates","216523","2020-10-21","18:00:00",""
"1552029","13.8326","0.0004","28.3948","0.0005","15.8845","0.0004","90","","109.685","0.003","90","","5874.4","0.3","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C65 H57 Cl6 O3 Os P3 -","- C65 H57 Cl6 O3 Os P3 -","- C260 H228 Cl24 O12 Os4 P12 -","4","1","","Congqing Zhu; Shunhua Li; Ming Luo; Xiaoxi Zhou; Yufen Niu; Minglian Lin; Jun Zhu; Zexing Cao; Xin Lu; Tingbin Wen; Zhaoxiong Xie; Paul v. R. Schleyer; Haiping Xia","Stabilization of anti-aromatic and strained five-membered rings with a transition metal","Nature Chemistry","2013","5","","698","703","10.1038/nchem.1690","","","0.71073","MoKα","","0.0405","0.0267","","","0.0488","0.0502","","","","","","0.909","","","","has coordinates","216838","2020-10-21","18:00:00",""
"1552030","13.8145","0.0006","15.1705","0.0006","17.3902","0.0006","80.617","0.003","81.263","0.003","63.058","0.004","3192.9","0.2","173","2","173","2","","","","","","","","8","P -1","-P 1","2","","","","- C65 H58 B2 Cl5 F8 O3 Os P3 -","- C65 H58 B2 Cl5 F8 O3 Os P3 -","- C130 H116 B4 Cl10 F16 O6 Os2 P6 -","2","1","","Congqing Zhu; Shunhua Li; Ming Luo; Xiaoxi Zhou; Yufen Niu; Minglian Lin; Jun Zhu; Zexing Cao; Xin Lu; Tingbin Wen; Zhaoxiong Xie; Paul v. R. Schleyer; Haiping Xia","Stabilization of anti-aromatic and strained five-membered rings with a transition metal","Nature Chemistry","2013","5","","698","703","10.1038/nchem.1690","","","0.71073","MoKα","","0.0749","0.0456","","","0.0697","0.0726","","","","","","0.997","","","","has coordinates","216839","2020-10-21","18:00:00",""
"1552031","13.501","0.0003","11.592","0.0003","41.963","0.001","90","","93.416","0.002","90","","6555.7","0.3","150","2","150","2","","","","","","","","9","P 1 21/n 1","-P 2yn","14","","","","- C67.5 H60 B Cl5.5 F4 O2 Os P3 S -","- C67.5 H60 B Cl5.5 F4 O2 Os P3 S -","- C270 H240 B4 Cl22 F16 O8 Os4 P12 S4 -","4","1","","Congqing Zhu; Shunhua Li; Ming Luo; Xiaoxi Zhou; Yufen Niu; Minglian Lin; Jun Zhu; Zexing Cao; Xin Lu; Tingbin Wen; Zhaoxiong Xie; Paul v. R. Schleyer; Haiping Xia","Stabilization of anti-aromatic and strained five-membered rings with a transition metal","Nature Chemistry","2013","5","","698","703","10.1038/nchem.1690","","","0.71073","MoKα","","0.0849","0.065","","","0.1197","0.1264","","","","","","1.189","","","","has coordinates","216840","2020-10-21","18:00:00",""
"1552032","11.9255","0.0006","16.0492","0.0008","16.8145","0.0009","66.863","0.005","80.698","0.004","80.809","0.004","2904","0.3","133","2","133","2","","","","","","","","9","P -1","-P 1","2","","","","- C70 H58 B Cl F4 N O2 Os P3 -","- C70 H58 B Cl F4 N O2 Os P3 -","- C140 H116 B2 Cl2 F8 N2 O4 Os2 P6 -","2","1","","Congqing Zhu; Shunhua Li; Ming Luo; Xiaoxi Zhou; Yufen Niu; Minglian Lin; Jun Zhu; Zexing Cao; Xin Lu; Tingbin Wen; Zhaoxiong Xie; Paul v. R. Schleyer; Haiping Xia","Stabilization of anti-aromatic and strained five-membered rings with a transition metal","Nature Chemistry","2013","5","","698","703","10.1038/nchem.1690","","","0.71073","MoKα","","0.0782","0.0557","","","0.0981","0.1111","","","","","","0.911","","","","has coordinates","216841","2020-10-21","18:00:00",""
"1552038","11.6074","0.0007","27.348","0.0014","15.1345","0.0009","90","","97.21","0.003","90","","4766.3","0.5","293","2","293","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C52 H58 B Cl2 Fe2 N O S2 -","- C52 H58 B Cl2 Fe2 N O S2 -","- C208 H232 B4 Cl8 Fe8 N4 O4 S8 -","4","1","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.0559","0.0384","","","0.0935","0.1003","","","","","","1.047","","","","has coordinates","216856","2020-10-21","18:00:00",""
"1552039","10.788","0.0003","15.1458","0.0005","16.0306","0.0006","85.671","0.002","80.231","0.002","70.333","0.002","2430.25","0.14","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H34 Fe2 S2 -","- C26 H34 Fe2 S2 -","- C104 H136 Fe8 S8 -","4","2","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.0337","0.0286","","","0.0722","0.0745","","","","","","1.049","","","","has coordinates","216857","2020-10-21","18:00:00",""
"1552040","10.782","0.008","11.971","0.009","27.44","0.02","90","","97.181","0.009","90","","3514","5","273","2","273","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C30 H44 F6 Fe2 N2 O P S2 -","- C30 H44 F6 Fe2 N2 O P S2 -","- C120 H176 F24 Fe8 N8 O4 P4 S8 -","4","1","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.0587","0.0447","","","0.1391","0.1489","","","","","","1.076","","","","has coordinates","216858","2020-10-21","18:00:00",""
"1552041","20.976","0.014","8.383","0.005","15.189","0.01","90","","90","","90","","2671","3","293","2","293","2","","","","","","","","5","C m c 21","C 2c -2","36","","","","- C27 H38 Fe2 N2 S2 -","- C27 H37 Fe2 N2 S2 -","- C108 H148 Fe8 N8 S8 -","4","0.5","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.0748","0.0493","","","0.1297","0.1427","","","","","","1.05","","","","has coordinates","216859","2020-10-21","18:00:00",""
"1552042","11.8105","0.0015","21.889","0.003","12.4062","0.0016","90","","105.239","0.001","90","","3094.5","0.7","293","2","293","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C27 H38 F6 Fe2 N2 P S2 -","- C27 H38 F6 Fe2 N2 P S2 -","- C108 H152 F24 Fe8 N8 P4 S8 -","4","1","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.049","0.0409","","","0.1198","0.1254","","","","","","1.059","","","","has coordinates","216860","2020-10-21","18:00:00",""
"1552043","13.0962","0.0003","17.5004","0.0004","19.4221","0.0004","113.607","0.002","96.424","0.002","108.902","0.002","3705.95","0.18","293","2","293","2","","","","","","","","8","P -1","-P 1","2","","","","- C66 H65 B F24 Fe2 N2 O2 S2 -","- C66 H65 B F24 Fe2 N2 O2 S2 -","- C132 H130 B2 F48 Fe4 N4 O4 S4 -","2","1","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.1395","0.0685","","","0.1777","0.1932","","","","","","0.958","","","","has coordinates,has disorder","216861","2020-10-21","18:00:00",""
"1552044","12.79","0.005","9.938","0.004","36.438","0.013","90","","100.079","0.004","90","","4560","3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C51 H59 B Fe2 N2 S2 -","- C51 H59 B Fe2 N2 S2 -","- C204 H236 B4 Fe8 N8 S8 -","4","1","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.1022","0.0518","","","0.1145","0.1297","","","","","","0.962","","","","has coordinates","216862","2020-10-21","18:00:00",""
"1552045","12.471","0.0003","19.5462","0.0005","18.2725","0.0005","90","","90.138","0.002","90","","4454.1","0.2","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C50 H56 B Fe2 N S2 -","- C50 H56 B Fe2 N S2 -","- C200 H224 B4 Fe8 N4 S8 -","4","1","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.0608","0.0456","","","0.1281","0.1374","","","","","","1.072","","","","has coordinates","216863","2020-10-21","18:00:00",""
"1552046","12.5508","0.0005","19.5577","0.0008","18.2624","0.0007","90","","90.383","0.003","90","","4482.7","0.3","273","2","273","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C51 H58 B Fe2 N S2 -","- C51 H58 B Fe2 N S2 -","- C204 H232 B4 Fe8 N4 S8 -","4","1","","Yang Li; Ying Li; Baomin Wang; Yi Luo; Dawei Yang; Peng Tong; Jinfeng Zhao; Lun Luo; Yuhan Zhou; Si Chen; Fang Cheng; Jingping Qu","Ammonia formation by a thiolate-bridged diiron amide complex as a nitrogenase mimic","Nature Chemistry","2013","5","","320","326","10.1038/nchem.1594","","","0.71073","MoKα","","0.1322","0.0704","","","0.1859","0.2075","","","","","","1.079","","","","has coordinates","216864","2020-10-21","18:00:00",""
"1552050","8.246","0.0016","16.988","0.003","16.411","0.003","90","","101.3","0.03","90","","2254.3","0.8","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H31 N2 O3 P Ru -","- C22 H31 N2 O3 P Ru -","- C88 H124 N8 O12 P4 Ru4 -","4","1","","Ekambaram Balaraman; Eugene Khaskin; Gregory Leitus; David Milstein","Catalytic transformation of alcohols to carboxylic acid salts and H2 using water as the oxygen atom source","Nature Chemistry","2013","5","","122","125","10.1038/nchem.1536","","","0.71073","MoKα","","0.064","0.0512","","","0.1049","0.11","","","","","","1.113","","","","has coordinates,has disorder","216868","2020-10-21","18:00:00",""
"1552063","8.0123","0.0004","9.5367","0.0005","12.5723","0.0007","76.698","0.004","83.324","0.004","77.616","0.004","910.87","0.09","110","2","110","2","","","","","","","","5","P 1","P 1","1","","","","- C39 H42 Br N O10 -","- C39 H42 Br N O10 -","- C39 H42 Br N O10 -","1","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","1.54178","CuKα","","0.0465","0.0401","","","0.0962","0.1031","","","","","","1.072","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552064","25.835","0.005","10.3517","0.0019","7.2252","0.0013","90","","102.657","0.002","90","","1885.3","0.6","110","2","110","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C18 H22 Br N O6 -","- C18 H22 Br N O6 -","- C72 H88 Br4 N4 O24 -","4","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","0.71073","MoKα","","0.0412","0.0332","","","0.0734","0.076","","","","","","1.043","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552065","6.891","0.004","9.592","0.006","10.273","0.007","102.611","0.007","90.215","0.007","106.979","0.007","632.1","0.7","110","2","110","2","","","","","","","","3","P -1","-P 1","2","","","","- C12 H16 O6 -","- C12 H16 O6 -","- C24 H32 O12 -","2","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","0.71073","MoKα","","0.0436","0.0371","","","0.0938","0.0978","","","","","","1.06","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552066","9.695","0.002","13.257","0.003","12.556","0.003","90","","106.298","0.003","90","","1548.9","0.6","110","2","110","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C17 H18 O6 -","- C17 H18 O6 -","- C68 H72 O24 -","4","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","0.71073","MoKα","","0.0382","0.0323","","","0.081","0.087","","","","","","1.032","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552067","8.9133","0.0003","12.178","0.0005","12.9803","0.0005","90","","90","","90","","1408.96","0.09","110","2","110","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C14 H18 O6 -","- C14 H18 O6 -","- C56 H72 O24 -","4","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","1.54178","CuKα","","0.0335","0.0309","","","0.0823","0.0833","","","","","","1.082","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552068","6.8942","0.0016","8.0356","0.0018","23.889","0.005","90","","90.741","0.011","90","","1323.3","0.5","110","2","110","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H18 O6 -","- C13 H18 O6 -","- C52 H72 O24 -","4","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","1.54178","CuKα","","0.0901","0.0776","","","0.2129","0.2188","","","","","","1.103","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552069","7.7457","0.0016","12.057","0.003","14.063","0.003","90","","98.045","0.002","90","","1300.4","0.5","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H16 O6 -","- C13 H16 O6 -","- C52 H64 O24 -","4","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","0.71073","MoKα","","0.042","0.036","","","0.0952","0.1003","","","","","","1.05","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552070","6.1277","0.0008","7.5181","0.0009","10.9862","0.0014","91.291","0.009","98.594","0.009","91.918","0.01","499.96","0.11","110","2","110","2","","","","","","","","3","P -1","-P 1","2","","","","- C11 H12 O5 -","- C11 H12 O5 -","- C22 H24 O10 -","2","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","1.54178","CuKα","","0.0404","0.034","","","0.0922","0.0943","","","","","","1.034","","","","has coordinates","301780","2025-08-18","21:43:25",""
"1552071","5.6893","0.0005","10.7024","0.0011","12.4002","0.0012","90","","95.454","0.006","90","","751.62","0.13","110","2","110","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","","Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo","Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates","Nature Chemistry","2013","5","","1049","1057","10.1038/nchem.1788","","","1.54178","CuKα","","0.06","0.046","","","0.1087","0.1126","","","","","","1.013","","","","has coordinates","301780","2025-08-18","21:43:25",""