# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-21T19:24:56+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 'Inorganics') AND volume = 12 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
"1571117","10.6791","0.0003","12.5175","0.0004","13.817","0.0004","81.202","0.002","84.247","0.002","82.229","0.002","1802.52","0.09","149.99","0.1","149.99","","","","","","","","","7","P -1","-P 1","2","","","","- C34 H32 F6 Ir N4 O2 P -","- C34 H32 F6 Ir N4 O2 P -","- C68 H64 F12 Ir2 N8 O4 P2 -","2","1","","Fan, Jing-Yan; Yao, Su-Yang; Ye, Bao-Hui","In Situ Synthesis of Hexadentate Cyclometalated Ir(III) Complexes as Photocatalysts for the Oxidation of Sulfides into Sulfoxides in Water","Inorganics","2024","12","3","73","","10.3390/inorganics12030073","","","1.54184","CuKα","","0.0362","0.0329","","","0.0783","0.0807","","","","","","1.037","","","","has coordinates","290299","2024-03-05","04:53:08",""
"1571118","10.5816","0.0001","18.5399","0.0002","17.3118","0.0002","90","","90.374","0.001","90","","3396.19","0.06","149.98","0.1","149.98","0.1","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C34 H28 F6 Ir N4 O2 P -","- C34 H28 F6 Ir N4 O2 P -","- C136 H112 F24 Ir4 N16 O8 P4 -","4","1","","Fan, Jing-Yan; Yao, Su-Yang; Ye, Bao-Hui","In Situ Synthesis of Hexadentate Cyclometalated Ir(III) Complexes as Photocatalysts for the Oxidation of Sulfides into Sulfoxides in Water","Inorganics","2024","12","3","73","","10.3390/inorganics12030073","","x-ray","1.54184","CuKα","","0.0533","0.0392","","","0.0958","0.1009","","","","","","1.062","","","","has coordinates","290300","2024-03-05","04:53:33",""
"1571119","8.3615","0.0003","10.698","0.0005","19.256","0.0007","76.136","0.004","84.487","0.003","77.048","0.003","1628.11","0.12","149.98","0.1","149.98","0.1","","","","","","","","6","P -1","-P 1","2","","F-yea","","- C32 H26 F8 Ir N4 P -","- C32 H26 F8 Ir N4 P -","- C64 H52 F16 Ir2 N8 P2 -","2","1","","Fan, Jing-Yan; Yao, Su-Yang; Ye, Bao-Hui","In Situ Synthesis of Hexadentate Cyclometalated Ir(III) Complexes as Photocatalysts for the Oxidation of Sulfides into Sulfoxides in Water","Inorganics","2024","12","3","73","","10.3390/inorganics12030073","","x-ray","1.54184","CuKα","","0.0395","0.0365","","","0.0902","0.093","","","","","","1.055","","","","has coordinates","290301","2024-03-05","04:53:46",""
"1572299","4.6654","0.0018","16.142","0.006","18.874","0.007","90","","90","","90","","1421.4","0.9","293","2","293","2","","","","","","","","4","C m c m","-C 2c 2","63","","","","- Ag3 Ce2 Rb Te5 -","- Ag3 Ce2 Rb Te5 -","- Ag12 Ce8 Rb4 Te20 -","4","0.25","","Weinelt, Leander; Steinberg, Simon","Exploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)","Inorganics","2024","12","7","192","","10.3390/inorganics12070192","","","0.71073","MoKα","","0.0548","0.0386","","","0.0762","0.0832","","","","","","0.995","","","","has coordinates","293970","2024-08-06","05:04:08",""
"1572520","9.6754","0.0002","16.7781","0.0003","9.1677","0.0002","90","","92.68","0.002","90","","1486.61","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H32 B10 N4 O20 -","- C14 H32 B10 N4 O20 -","- C28 H64 B20 N8 O40 -","2","0.5","","Al-Dulayymi, Ahmad R.; Beckett, Michael A.; Braganca, Radek; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.","Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization and XRD Studies","Inorganics","2024","12","8","220","","10.3390/inorganics12080220","","x-ray","0.71075","MoKα","","0.0414","0.0335","","","0.0809","0.0851","","","","","","1.031","","","","has coordinates","294650","2024-09-06","12:43:26",""
"1572521","9.7545","0.0003","15.4363","0.0004","17.0325","0.0005","90","","101.851","0.003","90","","2509.98","0.13","100","2","100","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C22 H66 B14 N2 O32 -","- C22 H66 B14 N2 O32 -","- C44 H132 B28 N4 O64 -","2","0.5","","Al-Dulayymi, Ahmad R.; Beckett, Michael A.; Braganca, Radek; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.","Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization and XRD Studies","Inorganics","2024","12","8","220","","10.3390/inorganics12080220","","x-ray","0.71075","MoKα","","0.0607","0.0532","","","0.1443","0.1483","","","","","","1.052","","","","has coordinates,has disorder","294651","2024-09-06","12:43:46",""
"1572522","10.0823","0.0005","11.695","0.0004","15.7836","0.0006","90","","105.717","0.005","90","","1791.5","0.13","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H46 B10 N2 O20 -","- C20 H46 B10 N2 O20 -","- C40 H92 B20 N4 O40 -","2","0.5","","Al-Dulayymi, Ahmad R.; Beckett, Michael A.; Braganca, Radek; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.","Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization and XRD Studies","Inorganics","2024","12","8","220","","10.3390/inorganics12080220","","x-ray","0.71075","MoKα","","0.0611","0.0449","","","0.1219","0.1324","","","","","","1.039","","","","has coordinates","294652","2024-09-06","12:44:00",""
"1572523","10.0642","0.0001","11.5551","0.0001","15.7004","0.0002","90","","107.629","0.001","90","","1740.1","0.03","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H46 B10 N2 O20 -","- C18 H46 B10 N2 O20 -","- C36 H92 B20 N4 O40 -","2","0.5","","Al-Dulayymi, Ahmad R.; Beckett, Michael A.; Braganca, Radek; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.","Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization and XRD Studies","Inorganics","2024","12","8","220","","10.3390/inorganics12080220","","x-ray","1.54184","CuKα","","0.0439","0.0417","","","0.1259","0.129","","","","","","1.067","","","","has coordinates","294653","2024-09-06","12:44:14",""
"1572524","9.6641","0.0004","12.7484","0.0004","13.0913","0.0004","84.415","0.003","84.541","0.003","75.872","0.003","1552.4","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H42 B10 N2 O20 -","- C16 H42 B10 N2 O20 -","- C32 H84 B20 N4 O40 -","2","1","","Al-Dulayymi, Ahmad R.; Beckett, Michael A.; Braganca, Radek; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.","Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization and XRD Studies","Inorganics","2024","12","8","220","","10.3390/inorganics12080220","","x-ray","0.71075","MoKα","","0.0444","0.0358","","","0.0888","0.0929","","","","","","1.018","","","","has coordinates,has disorder","294654","2024-09-06","12:44:28",""
"1572525","9.4616","0.0004","9.478","0.0003","19.8856","0.0008","86.483","0.003","81.244","0.003","75.624","0.003","1706.79","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H42 B10 N4 O23 -","- C16 H42 B10 N4 O23 -","- C32 H84 B20 N8 O46 -","2","1","","Al-Dulayymi, Ahmad R.; Beckett, Michael A.; Braganca, Radek; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.","Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization and XRD Studies","Inorganics","2024","12","8","220","","10.3390/inorganics12080220","","x-ray","0.71075","MoKα","","0.0664","0.0457","","","0.1276","0.1431","","","","","","0.97","","","","has coordinates,has disorder","294655","2024-09-06","12:44:42",""
"1572526","9.0501","0.0002","9.1652","0.0002","9.5476","0.0002","104.254","0.002","94.968","0.002","103.538","0.002","737.43","0.03","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H28 B10 N4 O20 -","- C16 H28 B10 N4 O20 -","- C16 H28 B10 N4 O20 -","1","0.5","","Al-Dulayymi, Ahmad R.; Beckett, Michael A.; Braganca, Radek; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.","Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization and XRD Studies","Inorganics","2024","12","8","220","","10.3390/inorganics12080220","","x-ray","0.71075","MoKα","","0.0326","0.0312","","","0.088","0.089","","","","","","1.061","","","","has coordinates","294656","2024-09-06","12:45:01",""
"1572527","9.0534","0.0001","11.9367","0.0002","14.5824","0.0002","94.195","0.001","104.156","0.001","94.855","0.001","1515.35","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H42 B10 N2 O20 -","- C16 H42 B10 N2 O20 -","- C32 H84 B20 N4 O40 -","2","1","","Al-Dulayymi, Ahmad R.; Beckett, Michael A.; Braganca, Radek; Coles, Simon J.; Horton, Peter N.; Rixon, Thomas A.","Tetrahydroxidohexaoxidopentaborate(1-) Salts of C6-Linked Substituted Diimidazolium and Dipyrrolidinium Cations: Synthesis, Characterization and XRD Studies","Inorganics","2024","12","8","220","","10.3390/inorganics12080220","","x-ray","0.71075","MoKα","","0.0337","0.0314","","","0.0889","0.0906","","","","","","1.044","","","","has coordinates","294657","2024-09-06","12:45:16",""
"1573426","38.356","0.002","9.525","0.001","34.782","0.002","90","","110.67","0.02","90","","11889","2","203.15","","203.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C40 H65 N11 O15 S2 U3 -","- C40 H65 N11 O15 S2 U3 -","- C320 H520 N88 O120 S16 U24 -","8","1","","Noufele, Christelle Njiki; Roca Jungfer, Maximilian; Hagenbach, Adelheid; Nguyen, Hung Huy; Abram, Ulrich","Uranium-Mediated Thiourea/Urea Conversion on Chelating Ligands","Inorganics","2024","12","11","295","","10.3390/inorganics12110295","","","0.71073","MoKα","","0.0946","0.0501","","","0.0949","0.1063","","","","","","0.886","","","","has coordinates","296741","2024-12-07","06:20:00",""
"1573427","23.754","0.005","19.292","0.004","13.997","0.003","90","","90","","90","","6414","2","100","","100","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C42 H68 N11 O15 S2 U3 -","- C42 H66 N11 O14 S2 U3 -","- C168 H264 N44 O56 S8 U12 -","4","0.5","","Noufele, Christelle Njiki; Roca Jungfer, Maximilian; Hagenbach, Adelheid; Nguyen, Hung Huy; Abram, Ulrich","Uranium-Mediated Thiourea/Urea Conversion on Chelating Ligands","Inorganics","2024","12","11","295","","10.3390/inorganics12110295","","","0.71073","MoKα","","0.0912","0.0709","","","0.1554","0.1704","","","","","","1.111","","","","has coordinates,has disorder","296741","2024-12-07","06:20:01",""
"1573428","12.752","0.001","18.341","0.001","28.125","0.002","90","","103.02","0.003","90","","6408.9","0.8","203.15","","203.15","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C55 H69 N10 O14 P S2 U3 -","- C55 H69 N10 O14 P S2 U3 -","- C220 H276 N40 O56 P4 S8 U12 -","4","1","","Noufele, Christelle Njiki; Roca Jungfer, Maximilian; Hagenbach, Adelheid; Nguyen, Hung Huy; Abram, Ulrich","Uranium-Mediated Thiourea/Urea Conversion on Chelating Ligands","Inorganics","2024","12","11","295","","10.3390/inorganics12110295","","","0.71073","MoKα","","0.0682","0.0355","","","0.06","0.0661","","","","","","0.864","","","","has coordinates","296741","2024-12-07","06:20:01",""