# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-01-03T00:30:55+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 'Acta crystallographica. Section C, Structural chemistry') AND volume = 81 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
"2312720","10.6953","0.0002","12.8703","0.0003","15.4917","0.0003","95.157","0.0017","107.466","0.002","97.8737","0.0018","1995.51","0.08","99.9","0.4","99.9","0.4","","","","","","","","4","P -1","-P 1","2","","4-(4-Phenylpiperazin-1-yl)-<i>N</i>'-(pyrrolidine-1-carbonothioyl)picolinohydrazonamide","","- C21 H27 N7 S -","- C21 H27 N7 S -","- C84 H108 N28 S4 -","4","2","WV3017","Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata","Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011549","","x-ray","1.54184","CuKα","","0.0362","0.0336","","","0.0899","0.0916","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","296733","2024-12-07","02:41:09",""
"2312721","16.45775","0.00012","11.96434","0.00009","23.87725","0.00016","90","","90","","90","","4701.58","0.06","100","0.1","100","0.1","","","","","","","","5","P c a 21","P 2c -2ac","29","","<i>N</i>'-(Morpholine-4-carbonothioyl)-4-(4-phenylpiperazin-1-yl)picolinohydrazonamide 2-methyltetrahydrofuran hemisolvate","","- C47 H64 N14 O3 S2 -","- C47 H64 N14 O3 S2 -","- C188 H256 N56 O12 S8 -","4","1","WV3017","Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata","Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011549","","x-ray","1.54184","CuKα","","0.0388","0.037","","","0.0949","0.0963","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","296733","2024-12-07","02:41:10",""
"2312722","13.1063","0.0003","12.8414","0.0002","15.6327","0.0003","90","","98.255","0.002","90","","2603.77","0.09","99.9","0.4","99.9","0.4","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-(4-Phenylpiperazin-1-yl)-<i>N</i>'-(piperidine-1-carbonothioyl)picolinohydrazonamide–dimethylformamide–water (1/1/0.285)","","- C25 H36.57 N8 O1.29 S -","- C25 H36.57 N8 O1.285 S -","- C100 H146.28 N32 O5.14 S4 -","4","1","WV3017","Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata","Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011549","","x-ray","1.54184","CuKα","","0.0417","0.035","","","0.0928","0.0964","","","","","","1.05","","","","has coordinates,has Fobs","296733","2024-12-07","02:41:10",""
"2312723","18.634","0.008","18.788","0.004","6.8361","0.0015","90","","90","","90","","2393.3","1.3","293","2","293","2","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al8 H16 Na8 O48 Si12 -","- Al8 H16 Na8 O48 Si12 -","- Al16 H32 Na16 O96 Si24 -","2","0.125","YP3238","Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey","How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011148","","","0.0251","electrons","","0.1586","0.1387","","","0.3572","0.3791","","","","","","1.17","","","","has coordinates","296734","2024-12-07","02:41:46",""
"2312724","6.7936","0.0003","8.8294","0.0004","15.1621","0.001","90","","90","","90","","909.47","0.08","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Histidine monochloride monohydrate","","","- C6 H12 Cl N3 O3 -","- C6 H12 Cl N3 O3 -","- C24 H48 Cl4 N12 O12 -","4","1","YP3238","Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey","How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011148","","","0.0251","electrons","","0.1484","0.1231","","","0.3116","0.3221","","","","","","1.121","","","","has coordinates","296734","2024-12-07","02:41:47",""
"2312725","7.5893","0.0004","19.7154","0.0006","11.2305","0.0004","90","","90","","90","","1680.38","0.12","293","2","293","2","","","","","","","","2","P n a 21","P 2c -2n","33","","","","- C24 H18 -","- C24 H18 -","- C96 H72 -","4","1","YP3238","Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey","How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011148","","","0.02851","electrons","","0.1685","0.1087","","","0.2511","0.2796","","","","","","0.889","","","","has coordinates","296734","2024-12-07","02:41:47",""
"2312730","3.8409","0.0005","15.593","0.002","7.6149","0.001","90","","99.91","0.012","90","","449.26","0.1","111","2","111","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Methyl prop-2-ynoate","","- C4 H4 O2 -","- C4 H4 O2 -","- C16 H16 O8 -","4","1","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.0431","0.0358","","","0.092","0.0986","","","","","","1.053","","","","has coordinates","296811","2024-12-10","02:51:26",""
"2312731","6.9609","0.0005","8.9319","0.0007","13.7189","0.0009","90","","91.664","0.007","90","","852.6","0.11","111","2","111","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(1-Methoxyprop-2-yn-1-ylidene)oxidanium hexafluoroarsenate","","- C4 H5 As F6 O2 -","- C4 H5 As F6 O2 -","- C16 H20 As4 F24 O8 -","4","1","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.0501","0.0388","","","0.0895","0.0986","","","","","","1.051","","","","has coordinates","296811","2024-12-10","02:51:29",""
"2312732","3.8726","0.0011","5.6546","0.001","8.3778","0.0018","100.642","0.016","100.42","0.02","105.73","0.02","168.3","0.07","112","2","112","2","","","","","","","","3","P -1","-P 1","2","","Dimethyl (<i>E</i>)-but-2-enedioate","","- C6 H8 O4 -","- C6 H8 O4 -","- C6 H8 O4 -","1","0.5","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.054","0.0475","","","0.1338","0.1441","","","","","","1.04","","","","has coordinates","296811","2024-12-10","02:51:29",""
"2312733","12.8759","0.0005","11.8899","0.0004","14.6252","0.0007","90","","90","","90","","2239.02","0.16","101","2","101","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","1,4-Dimethoxy-4-oxobut-2-en-1-ylidene]oxidanium tetrafluoroborate–hydrogen fluoride (1/2)","","- C6 H11 B F6 O4 -","- C6 H11 B F6 O4 -","- C48 H88 B8 F48 O32 -","8","1","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.0473","0.0396","","","0.095","0.0999","","","","","","1.047","","","","has coordinates","296811","2024-12-10","02:51:30",""
"2312734","7.8461","0.0006","15.1531","0.0011","19.5536","0.0017","90","","90","","90","","2324.8","0.3","101","2","101","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Hemi{[1,4-dimethoxy-4-oxidaniumylidenebut-2-en-1-ylidene]oxidanium} undecafluorodiarsenate","","- C3 H5 F11 O2 Sb2 -","- C3 H5 F11 O2 Sb2 -","- C24 H40 F88 O16 Sb16 -","8","1","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.0568","0.0362","","","0.0633","0.0706","","","","","","1.04","","","","has coordinates","296811","2024-12-10","02:51:31",""
"2312735","10.67269","0.00015","15.8882","0.0002","16.099","0.0002","90","","104.633","0.0015","90","","2641.36","0.06","300.2","0.7","300.2","0.7","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","3,4-Difluoroanilinium–di(methanesulfonyl)amidate–18-crown-6 (1/1)","3,4-Difluoroanilinium di(methanesulfonyl)amidate–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C20 H36 F2 N2 O10 S2 -","- C20 H36 F2 N2 O10 S2 -","- C80 H144 F8 N8 O40 S8 -","4","1","DG3066","Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang","Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011872","","x-ray","1.54184","CuKα","","0.0541","0.0439","","","0.1177","0.1242","","","","","","1.045","","","","has coordinates,has Fobs","296910","2024-12-18","03:01:33",""
"2312736","10.57046","0.00014","15.7746","0.0002","15.8622","0.0002","90","","104.483","0.0014","90","","2560.89","0.06","100","0.3","100","0.3","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","3,4-Difluoroanilinium–di(methanesulfonyl)amidate–18-crown-6 (1/1)","3,4-Difluoroanilinium di(methanesulfonyl)amidate–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C20 H36 F2 N2 O10 S2 -","- C20 H36 F2 N2 O10 S2 -","- C80 H144 F8 N8 O40 S8 -","4","1","DG3066","Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang","Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011872","","x-ray","1.54184","CuKα","","0.0399","0.0324","","","0.0811","0.0846","","","","","","1.046","","","","has coordinates,has Fobs","296910","2024-12-18","03:01:44",""