# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T08:45:29+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 'Energy & Environmental Science') AND volume = 7 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
"1513733","21.462","0.011","10.226","0.005","19.538","0.01","90","","109.458","0.013","90","","4043","4","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","cz_1_20120305","cz_1_20120305","","- C78 H18 -","- C78 H18 -","- C312 H72 -","4","1","","Cho, Namchul; Li, Chang-Zhi; Yip, Hin-Lap; Jen, Alex K.-Y.","In situ doping and crosslinking of fullerenes to form efficient and robust electron-transporting layers for polymer solar cells","Energy & Environmental Science","2014","7","2","638","","10.1039/c3ee42509f","","","0.71073","MoKα","","0.2784","0.1487","","","0.3398","0.4411","","","","","","1.028","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513734","8.1254","0.0001","18.6567","0.0002","26.9854","0.0004","90","","96.5869","0.0006","90","","4063.8","0.09","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H9 Br6 N -","- C18 H9 Br6 N -","- C144 H72 Br48 N8 -","8","2","","Odom, Susan A.; Ergun, Selin; Poudel, Pramod P.; Parkin, Sean R.","A fast, inexpensive method for predicting overcharge performance in lithium-ion batteries","Energy & Environmental Science","2014","7","2","760","","10.1039/c3ee42305k","","","0.71073","MoKα","","0.091","0.0441","","","0.0628","0.0728","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513735","5.7951","0.0001","12.7103","0.0002","16.8547","0.0003","90","","90","","90","","1241.47","0.04","110","","110","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C5 H4 F6 Li N O7 S2 -","- C5 H4 F6 Li N O7 S2 -","- C20 H16 F24 Li4 N4 O28 S8 -","4","1","","McOwen, Dennis W.; Seo, Daniel M.; Borodin, Oleg; Vatamanu, Jenel; Boyle, Paul D.; Henderson, Wesley A.","Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms","Energy & Environmental Science","2014","7","1","416","","10.1039/c3ee42351d","","","0.71073","MoKα","","0.0395","0.0332","","","0.0743","0.077","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513736","8.729","0.003","14.045","0.005","16.041","0.006","90","","90","","90","","1966.6","1.2","110","","110","","","","","","","","","7","P c a 21","P 2c -2ac","29","","","","- C11 H12 F6 Li N O13 S2 -","- C11 H12 F6 Li N O13 S2 -","- C44 H48 F24 Li4 N4 O52 S8 -","4","1","","McOwen, Dennis W.; Seo, Daniel M.; Borodin, Oleg; Vatamanu, Jenel; Boyle, Paul D.; Henderson, Wesley A.","Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms","Energy & Environmental Science","2014","7","1","416","","10.1039/c3ee42351d","","","0.71073","MoKα","","0.073","0.0472","","","0.1138","0.1265","","","","","","1.022","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514143","8.0983","0.0006","12.4502","0.0009","15.5631","0.0012","105.76","0.001","103.114","0.001","101.124","0.001","1415.5","0.18","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Co(bpyPY2Me)(MeCN)(OTf)](OTf)","","","- C26 H21 Co F6 N5 O6 S2 -","- C26 H21 Co F6 N5 O6 S2 -","- C52 H42 Co2 F12 N10 O12 S4 -","2","1","","Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.","Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts","Energy & Environmental Science","2014","7","4","1477","","10.1039/c3ee43982h","","","0.71073","MoKα","","0.0276","0.0253","","","0.0637","0.0658","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514144","16.288","0.003","16.463","0.003","17.02","0.003","62.683","0.002","83.145","0.002","83.634","0.002","4017.8","1.3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)","","","- C33 H26.5 Co F12 N7.5 O6 S2 -","- C33 H26.5 Co F12 N7.5 O6 S2 -","- C132 H106 Co4 F48 N30 O24 S8 -","4","2","","Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.","Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts","Energy & Environmental Science","2014","7","4","1477","","10.1039/c3ee43982h","","","0.71073","MoKα","","0.1652","0.078","","","0.1962","0.2459","","","","","","1.016","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514145","8.3555","0.0005","13.6865","0.0008","15.1917","0.0008","116.451","0.002","94.117","0.002","90.678","0.003","1549.54","0.16","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Co(bpyPY2OH)(MeCN)(OTf)](OTf)","","","- C27 H22 Co F6 N6 O7 S2 -","- C27 H22 Co F6 N6 O7 S2 -","- C54 H44 Co2 F12 N12 O14 S4 -","2","1","","Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.","Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts","Energy & Environmental Science","2014","7","4","1477","","10.1039/c3ee43982h","","","0.71073","MoKα","","0.0302","0.0275","","","0.1129","0.1182","","","","","","1.056","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514146","12.0052","0.0015","17.117","0.002","13.5392","0.0017","90","","99.567","0.002","90","","2743.5","0.6","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","sck001","","","- C25 H20 Co F6 N4 O6 S2 -","- C25 H20 Co F6 N4 O6 S2 -","- C100 H80 Co4 F24 N16 O24 S8 -","4","1","","Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.","Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts","Energy & Environmental Science","2014","7","4","1477","","10.1039/c3ee43982h","","","0.71073","MoKα","","0.0317","0.0296","","","0.0701","0.0717","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514147","12.8142","0.0005","16.9334","0.0006","13.8652","0.0006","90","","98.362","0.002","90","","2976.6","0.2","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C27 H23 Co F6 N5 O6 S2 -","- C27 H23 Co F6 N5 O6 S2 -","- C108 H92 Co4 F24 N20 O24 S8 -","4","1","","Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.","Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts","Energy & Environmental Science","2014","7","4","1477","","10.1039/c3ee43982h","","","0.71073","MoKα","","0.0297","0.0277","","","0.066","0.0672","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514148","9.6468","0.0005","11.9557","0.0006","14.9502","0.0008","105.694","0.003","105.787","0.003","100.066","0.003","1538.89","0.15","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C26 H28 Co F6 N4 O9 S2 -","- C26 H28 Co F6 N4 O9 S2 -","- C52 H56 Co2 F12 N8 O18 S4 -","2","1","","Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.","Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts","Energy & Environmental Science","2014","7","4","1477","","10.1039/c3ee43982h","","","0.71073","MoKα","","0.0322","0.0303","","","0.0716","0.0727","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514149","24.9411","0.0013","11.4329","0.0004","26.1884","0.0009","90","","116.585","0.002","90","","6678.1","0.5","100","2","100","2","","","","","","","","7","I 1 2/a 1","-I 2ya","15","","","","- C30.5 H27 Co F6 N6 O6 S2 -","- C30.5 H27 Co F6 N6 O6 S2 -","- C244 H216 Co8 F48 N48 O48 S16 -","8","1","","Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.","Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts","Energy & Environmental Science","2014","7","4","1477","","10.1039/c3ee43982h","","","0.71073","MoKα","","0.1204","0.061","","","0.1393","0.1675","","","","","","1.027","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514502","8.947","","14.538","","14.887","","75.26","","78.85","","82.01","","1829.06","","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C49 H38 N2 O6 -","- C49 H38 N2 O6 -","- C98 H76 N4 O12 -","2","1","","Cheriya, Rijo T.; Mallia, Ajith R.; Hariharan, Mahesh","Light harvesting vesicular donor‒acceptor scaffold limits the rate of charge recombination in the presence of an electron donor","Energy & Environmental Science","2014","7","5","1661","","10.1039/c3ee43293a","","","0.71073","MoKα","","0.2678","0.1541","","","0.4212","0.5014","","","","","","1.521","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515383","10.4802","0.0016","10.4802","0.0016","10.4802","0.0016","90","","90","","90","","1151.1","0.3","90","2","90","2","","","","","","","","3","P m -3 n","-P 4n 2 3","223","","","","- Al9.1 K8 Si36.9 -","- Al7.644 K8 Si38.356 -","- Al7.644 K8 Si38.356 -","1","0.0208333","","He, Yuping; Sui, Fan; Kauzlarich, Susan M.; Galli, Giulia","Si-based Earth abundant clathrates for solar energy conversion","Energy & Environmental Science","2014","7","8","2598","","10.1039/C4EE00256C","","","0.71073","MoKα","","0.0123","0.0113","","","0.0313","0.0322","","","","","","0.86","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516138","8.92686","0.00006","16.30625","0.00008","16.1629","0.00009","90","","99.0197","0.0005","90","","2323.64","0.02","100","2","100","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C20 H25 Cl F3 Ir N4 O3 S -","- C20 H25 Cl F3 Ir N4 O3 S -","- C80 H100 Cl4 F12 Ir4 N16 O12 S4 -","4","1","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","1.54184","CuKα","","0.017","0.0166","","","0.0421","0.0424","","","","","","1.105","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516139","8.6499","0.0001","30.9257","0.0003","11.9013","0.0002","90","","95.343","0.001","90","","3169.82","0.07","100","2","100","2","","","","","","","","8","P 1 21 1","P 2yb","4","","","","- C26 H32 Cl F6 Ir N4 O0.5 P -","- C26 H32 Cl F6 Ir N4 O0.5 P -","- C104 H128 Cl4 F24 Ir4 N16 O2 P4 -","4","2","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","0.71073","MoKα","","0.042","0.035","","","0.0888","0.0902","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516140","16.815","0.0002","17.575","0.0002","28.6833","0.0004","90","","90","","90","","8476.59","0.18","100","2","100","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C48 H47.38 B Cl Ir N4 O0.19 -","- C48 H47.384 B Cl Ir N4 O0.192 -","- C384 H379.072 B8 Cl8 Ir8 N32 O1.536 -","8","1","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","0.71073","MoKα","","0.0342","0.0217","","","0.0508","0.0526","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516141","8.1397","0.0003","12.0802","0.0004","12.1711","0.0004","93.308","0.002","98.055","0.003","96.258","0.003","1174.66","0.07","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C20 H25 Cl F3 Ir N4 O3 S -","- C20 H25 Cl F3 Ir N4 O3 S -","- C40 H50 Cl2 F6 Ir2 N8 O6 S2 -","2","1","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","0.71073","MoKα","","0.0217","0.0206","","","0.0488","0.0494","","","","","","1.068","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516142","9.9198","0.0002","12.2357","0.0003","14.1911","0.0003","88.964","0.002","72.328","0.002","67.558","0.002","1507.5","0.07","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C24 H30 F6 Ir N5 O6 S2 -","- C24 H30 F6 Ir N5 O6 S2 -","- C48 H60 F12 Ir2 N10 O12 S4 -","2","1","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","0.71073","MoKα","","0.02","0.0172","","","0.0364","0.0374","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516143","24.2752","0.0003","11.5628","0.0001","27.0877","0.0004","90","","101.757","0.002","90","","7443.72","0.17","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C32 H38 F6 Ir N5 O7 S2 -","- C32 H38 F6 Ir N5 O7 S2 -","- C256 H304 F48 Ir8 N40 O56 S16 -","8","2","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","0.71073","MoKα","","0.0444","0.0353","","","0.0841","0.0895","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516144","15.4068","0.0002","12.8634","0.0001","17.5263","0.0002","90","","103.099","0.001","90","","3383.05","0.07","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C28 H30 F6 Ir N5 O6 S2 -","- C28 H30 F6 Ir N5 O6 S2 -","- C112 H120 F24 Ir4 N20 O24 S8 -","4","1","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","0.71073","MoKα","","0.0357","0.0252","","","0.0492","0.0532","","","","","","1.034","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516145","12.3897","0.0003","16.3148","0.0003","14.676","0.0004","90","","114.395","0.003","90","","2701.69","0.13","100","2","100","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C25 H27 Cl F3 Ir N4 O3 S -","- C25 H27 Cl F3 Ir N4 O3 S -","- C100 H108 Cl4 F12 Ir4 N16 O12 S4 -","4","1","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","0.71073","MoKα","","0.0268","0.021","","","0.0382","0.0403","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516146","17.0427","0.0007","12.0904","0.0005","18.0154","0.0008","90","","108.807","0.005","90","","3513.9","0.3","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C30 H35 F6 Ir N8 O6 S2 -","- C30 H35 F6 Ir N8 O6 S2 -","- C120 H140 F24 Ir4 N32 O24 S8 -","4","1","","Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan","Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights","Energy & Environmental Science","2014","7","7","2316","","10.1039/c4ee00971a","","","0.71073","MoKα","","0.0507","0.0362","","","0.0732","0.0798","","","","","","1.036","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""