# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-01-20T17:46:22+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 'Faraday discussions') AND volume = 234 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
"1564950","19.3571","0.0011","9.1791","0.0005","20.0178","0.0012","90","","93.921","0.002","90","","3548.5","0.4","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","[CuI(14-S~4~)]OTf","","","- C11 H20 Cu F3 O3 S5 -","- C11 H20 Cu F3 O3 S5 -","- C88 H160 Cu8 F24 O24 S40 -","8","2","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.039","0.0276","","","0.0576","0.0613","","","","","","1.032","","","","has coordinates","275781","2022-06-06","01:45:18",""
"1564951","9.4758","0.0015","10.1782","0.0017","15.084","0.003","90","","99.132","0.01","90","","1436.4","0.4","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[CuII(14-S~4~)]OTf2","","","- C14 H24 Cl4 Cu F6 O6 S6 -","- C14 H24 Cl4 Cu F6 O6 S6 -","- C28 H48 Cl8 Cu2 F12 O12 S12 -","2","0.5","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0638","0.0395","","","0.0807","0.0911","","","","","","1.039","","","","has coordinates,has disorder","275781","2022-06-06","01:45:22",""
"1564952","21.553","0.004","8.7583","0.0018","9.884","0.002","90","","98.733","0.012","90","","1844.1","0.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","{[CoII(14-S~4~)(MeCN)(Cl2)]}n","","","- C12 H23 Cl2 Co N S4 -","- C12 H23 Cl2 Co N S4 -","- C48 H92 Cl8 Co4 N4 S16 -","4","0.5","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0533","0.0327","","","0.0664","0.0736","","","","","","1.014","","","","has coordinates","275781","2022-06-06","01:45:25",""
"1564953","8.9013","0.0013","10.1583","0.0015","12.8933","0.0018","71.697","0.005","70.925","0.005","67.975","0.005","996.7","0.3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","{[CuI(14-S~4~)(MeCN)PF6]}n","","","- C12 H23 Cu F6 N P S4 -","- C12 H23 Cu F6 N P S4 -","- C24 H46 Cu2 F12 N2 P2 S8 -","2","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.033","0.0266","","","0.0625","0.0654","","","","","","1.063","","","","has coordinates,has disorder","275781","2022-06-06","01:45:28",""
"1564954","9.7818","0.0008","17.6403","0.0013","8.0039","0.0006","90","","91.436","0.003","90","","1380.67","0.18","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","[CoII(14-S~4~)(OTf)2]","","","- C16 H26 Co F6 N2 O6 S6 -","- C16 H26 Co F6 N2 O6 S6 -","- C32 H52 Co2 F12 N4 O12 S12 -","2","0.5","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0532","0.0334","","","0.0715","0.0788","","","","","","1.036","","","","has coordinates","275781","2022-06-06","01:45:31",""
"1564955","12.2236","0.0006","12.9921","0.0006","14.746","0.0007","74.5207","0.0016","87.2647","0.0016","66.8668","0.0015","2071.09","0.17","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[FeII(14-S~4~)(MeCN)2](BArF4)2","","","- C78 H50 B2 F48 Fe N2 S4 -","- C78 H50 B2 F48 Fe N2 S4 -","- C78 H50 B2 F48 Fe N2 S4 -","1","0.5","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0411","0.0342","","","0.0811","0.0852","","","","","","1.034","","","","has coordinates,has disorder","275781","2022-06-06","01:45:35",""
"1564956","8.7939","0.0006","14.9481","0.0011","13.6317","0.001","90","","102.586","0.004","90","","1748.9","0.2","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[CuI(14-N~2~S~2~)]OTf","","","- C11 H22 Cu F3 N2 O3 S3 -","- C11 H22 Cu F3 N2 O3 S3 -","- C44 H88 Cu4 F12 N8 O12 S12 -","4","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0462","0.0345","","","0.0801","0.0858","","","","","","1.035","","","","has coordinates","275781","2022-06-06","01:45:45",""
"1564957","24.959","0.003","9.584","0.0012","20.849","0.004","90","","126.366","0.003","90","","4015.9","1.1","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","[CuI(14-S~4~)]PF6","","","- C11 H22 Cl2 Cu F6 P S4 -","- C11 H22 Cl2 Cu F6 P S4 -","- C88 H176 Cl16 Cu8 F48 P8 S32 -","8","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0927","0.0794","","","0.2029","0.2129","","","","","","1.048","","","","has coordinates,has disorder","275781","2022-06-06","01:45:46",""
"1564958","13.5519","0.0008","19.3693","0.001","22.7518","0.0013","90","","90","","90","","5972.1","0.6","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","[FeII(14-S~4~)(MeCN)2]FeI4","","","- C16 H29 Fe2 I4 N3 S4 -","- C16 H29 Fe2 I4 N3 S4 -","- C128 H232 Fe16 I32 N24 S32 -","8","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0381","0.0259","","","0.0507","0.0541","","","","","","1.066","","","","has coordinates","275781","2022-06-06","01:45:46",""
"1564959","17.8349","0.0013","19.1835","0.0012","15.1569","0.0011","90","","101.373","0.002","90","","5083.9","0.6","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","[FeII(14-S~4~)(MeCN)2][(FeI3)2(14-S~4~)]","","","- C28 H52 Fe3 I6 N4 S8 -","- C28 H52 Fe3 I6 N4 S8 -","- C112 H208 Fe12 I24 N16 S32 -","4","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0581","0.0395","","","0.0867","0.0951","","","","","","1.015","","","","has coordinates,has disorder","275781","2022-06-06","01:45:46",""
"1564960","10.7164","0.0011","10.7164","0.0011","47.139","0.007","90","","90","","120","","4688.2","1","100","2","100","2","","","","","","","","5","P 61","P 61","169","[CuI(14-S~4~)]BPh4","","","- C34 H40 B Cu S4 -","- C33.99 H39.98 B Cu S3.996 -","- C203.94 H239.88 B6 Cu6 S23.976 -","6","1","","Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried","Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.","Faraday discussions","2022","234","0","70","85","10.1039/d1fd00062d","","","0.71073","MoKα","","0.0507","0.04","","","0.0994","0.1076","","","","","","1.037","","","","has coordinates,has disorder","275781","2022-06-06","01:45:46",""
"1565133","8.0718","0.0009","26.641","0.003","36.191","0.004","90","","95.657","0.004","90","","7744.6","1.5","110.17","","110.17","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","FeTEsP","","- C88 H76 Cl2 Fe2 N12 O13 -","- C88 H72 Fe2 N8 O17 -","- C352 H288 Fe8 N32 O68 -","4","1","","Amanullah, Sk; Saha, Paramita; Dey, Abhishek","O<sub>2</sub> reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale.","Faraday discussions","2022","234","0","143","158","10.1039/d1fd00076d","","","0.71073","MoKα","","0.1025","0.068","","","0.1423","0.1574","","","","","","1.081","","","","has coordinates","275780","2022-06-06","01:44:52",""
"1566366","11.684","0.0013","13.345","0.0015","25.013","0.003","75.152","0.001","84.913","0.001","87.753","0.001","3754.5","0.7","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C62 H87.79 Cl4 Fe2 N12 O24.9 -","- C62 H87.792 Cl4 Fe2 N12 O24.896 -","- C124 H175.584 Cl8 Fe4 N24 O49.792 -","2","1","","Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence","Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)<sub>2</sub>] diamond core relevant to the chemistry of sMMOH.","Faraday discussions","2022","234","0","109","128","10.1039/d1fd00066g","","","0.71073","MoKα","","0.1018","0.0575","","","0.1354","0.158","","","","","","1.023","","","","has coordinates,has disorder","275782","2022-06-06","01:46:15",""
"1566367","14.2183","0.0009","15.72","0.001","21.5627","0.0013","86.579","0.004","71.452","0.004","72.753","0.004","4360.5","0.5","123","2","123","2","","","","","","","","7","P -1","-P 1","2","","","","- C152 H197 Cl8 D24 Fe4 N27 O48 -","- C152 H197 Cl8 D24 Fe4 N27 O48 -","- C152 H197 Cl8 D24 Fe4 N27 O48 -","1","0.5","","Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence","Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)<sub>2</sub>] diamond core relevant to the chemistry of sMMOH.","Faraday discussions","2022","234","0","109","128","10.1039/d1fd00066g","","","1.54178","CuKα","","0.1626","0.0927","","","0.222","0.2686","","","","","","1.025","","","","has coordinates,has disorder","275782","2022-06-06","01:46:21",""
"1566368","27.9262","0.0012","11.108","0.0004","22.8446","0.001","90","","105.11","0.003","90","","6841.5","0.5","123","2","123","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C62 H90 Cl3 Fe2 N10 O22 -","- C62 H90 Cl3 Fe2 N10 O22 -","- C248 H360 Cl12 Fe8 N40 O88 -","4","0.5","","Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence","Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)<sub>2</sub>] diamond core relevant to the chemistry of sMMOH.","Faraday discussions","2022","234","0","109","128","10.1039/d1fd00066g","","","1.54178","CuKα","","0.1486","0.087","","","0.225","0.2707","","","","","","1.03","","","","has coordinates,has disorder","275782","2022-06-06","01:46:33",""