# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-18T21:17:49+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 'Sustainable Energy & Fuels') 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
"1553652","7.7618","0.0005","14.0412","0.0008","13.1959","0.0008","90","","92.959","0.006","90","","1436.24","0.15","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-Methylpyridinium iodobismuthate","","- C6 H8 Bi I4 N -","- C6 H8 Bi I4 N -","- C24 H32 Bi4 I16 N4 -","4","1","","Li, Tianyue; Hu, Yue; Morrison, Carole A.; Wu, Wenjun; Han, Hongwei; Robertson, Neil","Lead-free pseudo-three-dimensional organic‒inorganic iodobismuthates for photovoltaic applications","Sustainable Energy & Fuels","2017","1","2","308","","10.1039/C6SE00061D","","x-ray","0.71073","MoKα","","0.0659","0.0427","","","0.075","0.0784","","","","","","0.924","","","","has coordinates","235375","2020-10-21","18:00:00",""
"1553653","12.6997","0.0003","28.3198","0.0006","7.716","0.0002","90","","95.288","0.001","90","","2763.27","0.11","150","","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","pyridinium iodobismuthate","","- C5 H6 Bi I4 N -","- C5 H6 Bi I4 N -","- C40 H48 Bi8 I32 N8 -","8","2","","Li, Tianyue; Hu, Yue; Morrison, Carole A.; Wu, Wenjun; Han, Hongwei; Robertson, Neil","Lead-free pseudo-three-dimensional organic‒inorganic iodobismuthates for photovoltaic applications","Sustainable Energy & Fuels","2017","1","2","308","","10.1039/C6SE00061D","","","0.71073","MoKα","","0.0859","0.0634","","","0.165","0.1785","","","","","","1.102","","","","has coordinates","235375","2020-10-21","18:00:00",""
"1553989","11.3282","0.0002","14.2177","0.0003","14.6725","0.0003","90","","98.096","0.002","90","","2339.61","0.08","149.95","0.1","149.95","0.1","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C20 H20 B2 Co F8 N6 O2 -","- C20 H20 B2 Co F8 N6 O2 -","- C80 H80 B8 Co4 F32 N24 O8 -","4","1","","Queyriaux, N.; Giannoudis, E.; Windle, C. D.; Roy, S.; Pécaut, J.; Coutsolelos, A. G.; Artero, V.; Chavarot-Kerlidou, M.","A noble metal-free photocatalytic system based on a novel cobalt tetrapyridyl catalyst for hydrogen production in fully aqueous medium","Sustainable Energy & Fuels","2018","2","3","553","","10.1039/C7SE00428A","","x-ray","0.71073","MoKα","","0.0547","0.0384","","","0.0781","0.0846","","","","","","1.033","","","","has coordinates,has disorder","236268","2020-10-21","18:00:00",""
"1553990","17.9676","0.0003","25.7114","0.0006","27.222","0.0005","90","","90","","90","","12575.8","0.4","150","0.1","150","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","C48H40P2Mo3S7Br6","","- C48 H40 Br6 Mo3 P2 S7 -","- C48 H40 Br6 Mo3 P2 S7 -","- C384 H320 Br48 Mo24 P16 S56 -","8","1","","Dave, M.; Rajagopal, A.; Damm-Ruttensperger, M.; Schwarz, B.; Nägele, F.; Daccache, L.; Fantauzzi, D.; Jacob, T.; Streb, C.","Understanding homogeneous hydrogen evolution reactivity and deactivation pathways of molecular molybdenum sulfide catalysts","Sustainable Energy & Fuels","2018","2","5","1020","","10.1039/C7SE00599G","","x-ray","0.71073","MoKα","","0.0668","0.0451","","","0.1182","0.1266","","","","","","1.135","","","","has coordinates","236270","2020-10-21","18:00:00",""
"1553991","18.3547","0.0003","18.62","0.0003","29.2421","0.0005","90","","90","","90","","9993.9","0.3","150.05","0.1","150.05","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","C32H72Cl6Mo3S7N2","","- C32 H72 Cl6 Mo3 N2 S7 -","- C32 H72 Cl6 Mo3 N2 S7 -","- C256 H576 Cl48 Mo24 N16 S56 -","8","1","","Dave, M.; Rajagopal, A.; Damm-Ruttensperger, M.; Schwarz, B.; Nägele, F.; Daccache, L.; Fantauzzi, D.; Jacob, T.; Streb, C.","Understanding homogeneous hydrogen evolution reactivity and deactivation pathways of molecular molybdenum sulfide catalysts","Sustainable Energy & Fuels","2018","2","5","1020","","10.1039/C7SE00599G","","x-ray","0.71073","MoKα","","0.0881","0.0641","","","0.1665","0.1858","","","","","","1.067","","","","has coordinates","236270","2020-10-21","18:00:00",""
"1554610","13.8699","0.0006","17.1455","0.0007","14.2982","0.0008","90","","100.97","0.002","90","","3338.1","0.3","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H28 F12 N6 Ni P2 -","- C26 H28 F12 N6 Ni P2 -","- C104 H112 F48 N24 Ni4 P8 -","4","1","","Lieske, Lauren E.; Rheingold, Arnold L.; Machan, Charles W.","Electrochemical reduction of carbon dioxide with a molecular polypyridyl nickel complex","Sustainable Energy & Fuels","2018","2","6","1269","","10.1039/C8SE00027A","","x-ray","0.71073","MoKα","","0.0902","0.0471","","","0.0906","0.1046","","","","","","1.011","","","","has coordinates","237418","2020-10-21","18:00:00",""
"1554611","11.2628","0.0009","12.4158","0.0009","21.9828","0.0019","83.055","0.004","78.448","0.004","87.667","0.003","2989.2","0.4","130","2","130","2","","","","","","","","7","P -1","-P 1","2","","compound 2","","- C63 H46 Cu F6 N4 O P3 -","- C63 H46 Cu F6 N4 O P3 -","- C126 H92 Cu2 F12 N8 O2 P6 -","2","1","","Giereth, Robin; Reim, Immanuel; Frey, Wolfgang; Junge, Henrik; Tschierlei, Stefanie; Karnahl, Michael","Remarkably long-lived excited states of copper photosensitizers containing an extended π-system based on an anthracene moiety","Sustainable Energy & Fuels","2019","3","3","692","","10.1039/C8SE00521D","","","0.71073","MoKα","","0.0686","0.0405","","","0.0918","0.0984","","","","","","1.038","","","","has coordinates","237420","2020-10-21","18:00:00",""
"1554612","8.1362","0.0005","10.6863","0.0007","22.4625","0.0013","86.186","0.004","81.28","0.004","87.085","0.005","1924.5","0.2","130","2","130","2","","","","","","","","6","P -1","-P 1","2","","'compound 2''","","- C48 H28 Cu F6 N8 P -","- C48 H28 Cu F6 N8 P -","- C96 H56 Cu2 F12 N16 P2 -","2","1","","Giereth, Robin; Reim, Immanuel; Frey, Wolfgang; Junge, Henrik; Tschierlei, Stefanie; Karnahl, Michael","Remarkably long-lived excited states of copper photosensitizers containing an extended π-system based on an anthracene moiety","Sustainable Energy & Fuels","2019","3","3","692","","10.1039/C8SE00521D","","","1.54178","CuKα","","0.0589","0.0423","","","0.1077","0.1159","","","","","","1.031","","","","has coordinates","237420","2020-10-21","18:00:00",""
"1554613","12.9939","0.0011","13.5751","0.0015","14.0727","0.0015","78.667","0.005","85.315","0.005","77.907","0.005","2377.8","0.4","173","","173","","","","","","","","","6","P -1","-P 1","2","[K(crypt)][Ni(TAPPy)2]","","","- C22.5 H28 K0.5 N6 Ni0.5 O3 -","- C22.5 H28 K0.5 N6 Ni0.5 O3 -","- C90 H112 K2 N24 Ni2 O12 -","4","2","","Dubrawski, Zachary; Heidebrecht, Joshua; Puerta Lombardi, Braulio M.; Hyla, Alexander S.; Willkomm, Janina; Radford, Chase L.; Lin, Jian-Bin; Welch, Gregory C.; Ponnurangam, Sathish; Roesler, Roland; Prokopchuk, Demyan E.; Piers, Warren E.","Ligand-centered electrochemical processes enable CO2 reduction with a nickel bis(triazapentadienyl) complex","Sustainable Energy & Fuels","2019","3","5","1172","","10.1039/C8SE00623G","","","0.71073","MoKα","","0.0967","0.0558","","","0.1059","0.1227","","","","","","1.072","","","","has coordinates,has disorder","237422","2020-10-21","18:00:00",""
"1554614","23.3268","0.0009","7.362","0.0003","22.2054","0.0009","90","","94.794","0.002","90","","3800","0.3","173.15","","173.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","KTAPPy","","","- C36 H44 K2 N10 O3 -","- C36 H44 K2 N10 O3 -","- C144 H176 K8 N40 O12 -","4","1","","Dubrawski, Zachary; Heidebrecht, Joshua; Puerta Lombardi, Braulio M.; Hyla, Alexander S.; Willkomm, Janina; Radford, Chase L.; Lin, Jian-Bin; Welch, Gregory C.; Ponnurangam, Sathish; Roesler, Roland; Prokopchuk, Demyan E.; Piers, Warren E.","Ligand-centered electrochemical processes enable CO2 reduction with a nickel bis(triazapentadienyl) complex","Sustainable Energy & Fuels","2019","3","5","1172","","10.1039/C8SE00623G","","","1.54178","CuKα","","0.0698","0.0608","","","0.1677","0.1765","","","","","","1.07","","","","has coordinates","237422","2020-10-21","18:00:00",""
"1554615","7.7492","0.0013","16.392","0.002","8.8505","0.0014","90","","101.096","0.006","90","","1103.2","0.3","173","","173","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Ni(TAPPy)2","","","- C24 H20 N10 Ni -","- C24 H20 N10 Ni -","- C48 H40 N20 Ni2 -","2","0.5","","Dubrawski, Zachary; Heidebrecht, Joshua; Puerta Lombardi, Braulio M.; Hyla, Alexander S.; Willkomm, Janina; Radford, Chase L.; Lin, Jian-Bin; Welch, Gregory C.; Ponnurangam, Sathish; Roesler, Roland; Prokopchuk, Demyan E.; Piers, Warren E.","Ligand-centered electrochemical processes enable CO2 reduction with a nickel bis(triazapentadienyl) complex","Sustainable Energy & Fuels","2019","3","5","1172","","10.1039/C8SE00623G","","","0.71073","MoKα","","0.0734","0.0394","","","0.0746","0.0878","","","","","","1.051","","","","has coordinates","237422","2020-10-21","18:00:00",""
"1555295","8.0816","0.0008","12.3906","0.0012","12.9013","0.0011","97.876","0.004","106.389","0.004","104.083","0.004","1172.4","0.2","193","2","193","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H21 I3 N3 O2 Pb -","- C12 H21 I3 N3 O2 Pb -","- C24 H42 I6 N6 O4 Pb2 -","2","1","","Peng, Yong; Albero, Josep; Álvarez, Eleuterio; García, Hermenegildo","Hybrid benzidinium lead iodide perovskites with a 1D structure as photoinduced electron transfer photocatalysts","Sustainable Energy & Fuels","2019","3","9","2356","","10.1039/C9SE00182D","","","0.71073","MoKα","","0.0415","0.0374","","","0.1253","0.1303","","","","","","1.07","","","","has coordinates,has disorder","238442","2020-10-21","18:00:00",""
"1555297","14.9558","0.0003","15.4562","0.0004","19.3998","0.0005","90","","90","","90","","4484.45","0.19","100","2","100","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C20 H35 B N3 O P Ru -","- C20 H35 B N3 O P Ru -","- C160 H280 B8 N24 O8 P8 Ru8 -","8","1","","Luconi, Lapo; Demirci, Umit B.; Peruzzini, Maurizio; Giambastiani, Giuliano; Rossin, Andrea","Ammonia borane and hydrazine bis(borane) dehydrogenation mediated by an unsymmetrical (PNN) ruthenium pincer hydride: metal‒ligand cooperation for hydrogen production","Sustainable Energy & Fuels","2019","3","10","2583","","10.1039/C9SE00241C","","x-ray","0.71073","MoKα","","0.0372","0.0265","","","0.0538","0.0586","","","","","","1.017","","","","has coordinates","238444","2020-10-21","18:00:00",""
"1555298","10.512","0.005","12.577","0.006","16.003","0.006","90","","108.396","0.005","90","","2007.6","1.5","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C45 H53 N3 O P2 Ru -","- C45 H53 N3 O P2 Ru -","- C90 H106 N6 O2 P4 Ru2 -","2","1","","Luconi, Lapo; Demirci, Umit B.; Peruzzini, Maurizio; Giambastiani, Giuliano; Rossin, Andrea","Ammonia borane and hydrazine bis(borane) dehydrogenation mediated by an unsymmetrical (PNN) ruthenium pincer hydride: metal‒ligand cooperation for hydrogen production","Sustainable Energy & Fuels","2019","3","10","2583","","10.1039/C9SE00241C","","x-ray","1.5418","CuKα","","0.0715","0.0586","","","0.1488","0.1681","","","","","","1.043","","","","has coordinates","238444","2020-10-21","18:00:00",""
"1555299","8.4345","0.0003","14.1852","0.0003","20.2401","0.0005","79.305","0.002","86.313","0.002","81.975","0.002","2354.42","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C22 H33 N4 O P Ru -","- C22 H33 N4 O P Ru -","- C88 H132 N16 O4 P4 Ru4 -","4","2","","Luconi, Lapo; Demirci, Umit B.; Peruzzini, Maurizio; Giambastiani, Giuliano; Rossin, Andrea","Ammonia borane and hydrazine bis(borane) dehydrogenation mediated by an unsymmetrical (PNN) ruthenium pincer hydride: metal‒ligand cooperation for hydrogen production","Sustainable Energy & Fuels","2019","3","10","2583","","10.1039/C9SE00241C","","x-ray","1.54184","CuKα","","0.0479","0.0347","","","0.0786","0.085","","","","","","1.002","","","","has coordinates","238444","2020-10-21","18:00:00",""
"1555302","16.8658","0.0008","24.1932","0.0007","9.164","0.0005","90","","100.116","0.005","90","","3681.1","0.3","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C76 H92 S14 -","- C76 H92 S14 -","- C152 H184 S28 -","2","0.5","","Krishnan Jagadamma, Lethy; Taylor, Rupert G. D.; Kanibolotsky, Alexander L.; Sajjad, Muhammad Tariq; Wright, Iain A.; Horton, Peter N.; Coles, Simon J.; Samuel, Ifor D. W.; Skabara, Peter J.","Highly efficient fullerene and non-fullerene based ternary organic solar cells incorporating a new tetrathiocin-cored semiconductor","Sustainable Energy & Fuels","2019","3","8","2087","","10.1039/C9SE00343F","","x-ray","0.71073","MoKα","","0.1299","0.0688","","","0.1716","0.2043","","","","","","1.017","","","","has coordinates,has disorder","238447","2020-10-21","18:00:00",""