# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-30T16:53:46+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 = 80 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
"2022996","15.1466","0.0008","4.5782","0.0003","10.606","0.0007","90","","116.956","0.002","90","","655.56","0.07","298","2","298","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Barium yttrium manganese telluride","","- Ba2 Mn1.71 Te5 Y0.87 -","- Ba2 Mn1.704 Te5 Y0.872 -","- Ba4 Mn3.408 Te10 Y1.744 -","2","0.25","YD3036","Yadav, Sweta; Prakash, Jai","Synthesis and crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5","Acta Crystallographica Section C Structural Chemistry","2024","80","1","","","10.1107/S2053229623011099","","","0.71073","MoKα","","0.0418","0.026","","","0.0459","0.0484","","","","","","1.065","","","","has coordinates,has Fobs","288598","2024-01-02","02:22:56",""
"2022997","7.9846","0.0006","9.1982","0.0006","19.3636","0.0016","90","","90","","90","","1422.14","0.18","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(4a<i>R</i>,8a<i>R</i>)-3-Phenyl-4a,5,6,7,8,8a-hexahydrobenzo[4,5]imidazo[2,1-<i>b</i>]thiazol-9-ium bromide","","- C15 H17 Br N2 S -","- C15 H17 Br N2 S -","- C60 H68 Br4 N8 S4 -","4","1","ZO3043","Savin, J. Alejandro; Ávila-Ortíz, C. Gabriela; Leyva-Ramírez, Marco Antonio; Juaristi, Eusebio","X-ray crystallographic structure of a novel enantiopure chiral isothiourea with potential applications in enantioselective synthesis","Acta Crystallographica Section C Structural Chemistry","2024","80","1","15","20","10.1107/S2053229623010781","","x-ray","0.71073","MoKα","","0.0407","0.0313","","","0.0735","0.0775","","","","","","1.097","","","","has coordinates,has Fobs","288698","2024-01-05","02:47:30",""
"2023017","14.0021","0.0003","14.0021","0.0003","63.523","0.003","90","","90","","120","","10785.7","0.6","296","2","296","2","","","","","","","","6","R -3 c :H","-R 3 2""c","167","","","","- C66 H44 Cu3 Eu2 N18 O31 -","- C66 H42 Cu3 Eu2 N18 O30 -","- C396 H252 Cu18 Eu12 N108 O180 -","6","0.166667","OC3022","Yang, Ke; Yang, Yuting; Yao, Ziqin; Cheng, Sisi; Cui, Xue; Wang, Xingyi; Han, Yi; Yi, Feiyan; Mo, Guang","High-pressure study of a 3d–4f heterometallic CuEu–organic skeleton","Acta Crystallographica Section C Structural Chemistry","2024","80","2","49","55","10.1107/S205322962400010X","","","0.71073","MoKα","","0.0377","0.0296","","","0.0856","0.0912","","","","","","1.075","","","","has coordinates","289254","2024-02-01","03:03:25",""
"2023076","12.407","0.0009","17.425","0.0014","17.5276","0.0012","90","","90","","90","","3789.3","0.5","296","2","296","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","4-Bromo-2-{<i>N</i>-[2-(piperidine-1-sulfonyl)phenyl]carboximidoyl}phenol","","- C18 H19 Br N2 O3 S -","- C18 H19 Br N2 O3 S -","- C144 H152 Br8 N16 O24 S8 -","8","1","EF3052","Kolade, Sherif O.; Aina, Oluwafemi S.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.","Synthesis, crystal structure and in-silico evaluation of arylsulfonamide Schiff bases for potential activity against colon cancer.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 4","129","142","10.1107/S205322962400233X","","","0.71073","MoKα","","0.097","0.0624","","","0.1513","0.1724","","","","","","1.087","","","","has coordinates","291714","2024-05-06","04:18:56",""
"2023209","8.711","0.0002","19.5857","0.0004","18.9372","0.0004","90","","90.857","0.001","90","","3230.53","0.12","296","","296","","","","","","","","","3","P 1 21 1","P 2yb","4","","(3<i>R</i>)-3-Cyclopentyl-3-[4-(7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-yl)-1<i>H</i>-pyrazol-1-yl]propanenitrile","","- C17 H18 N6 -","- C17 H18 N6 -","- C136 H144 N48 -","8","4","OJ3020","Peng, Ziyu; Ye, Long","Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib and its hydrate and phosphate","Acta Crystallographica Section C Structural Chemistry","2024","80","8","","","10.1107/S2053229624006740","","","1.54178","CuKα","","0.0473","0.0442","","","0.1208","0.1245","","","","","","1.03","","","","has coordinates,has Fobs","293536","2024-07-25","01:55:59",""
"2023210","9.9563","0.0007","15.1596","0.001","23.6491","0.0016","90","","90","","90","","3569.4","0.4","296","","296","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(3<i>R</i>)-3-Cyclopentyl-3-[4-(7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-yl)-1<i>H</i>-pyrazol-1-yl]propanenitrile dihydrate","","- C17 H22 N6 O2 -","- C17 H22 N6 O2 -","- C136 H176 N48 O16 -","8","2","OJ3020","Peng, Ziyu; Ye, Long","Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib and its hydrate and phosphate","Acta Crystallographica Section C Structural Chemistry","2024","80","8","","","10.1107/S2053229624006740","","","1.54178","CuKα","","0.0487","0.0477","","","0.1311","0.1323","","","","","","1.047","","","","has coordinates,has Fobs","293536","2024-07-25","01:56:00",""
"2023211","7.1398","0.0004","12.0894","0.0006","43.818","0.002","90","","90","","90","","3782.2","0.3","296","","296","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","4-{1-[(1<i>R</i>)-2-Cyano-1-cyclopentylethyl]-1<i>H</i>-pyrazol-4-yl}-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-3-ium dihydrogen phosphate","","- C17 H21 N6 O4 P -","- C17 H21 N6 O4 P -","- C136 H168 N48 O32 P8 -","8","2","OJ3020","Peng, Ziyu; Ye, Long","Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib and its hydrate and phosphate","Acta Crystallographica Section C Structural Chemistry","2024","80","8","","","10.1107/S2053229624006740","","","1.34139","GaKα","","0.0541","0.0418","","","0.1074","0.113","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","293536","2024-07-25","01:56:00",""
"2023274","3.6374","0.0001","11.3412","0.0004","26.751","0.0008","90","","92.162","0.003","90","","1102.76","0.06","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","6-Amino-2-oxo-2,3-dihydropyrimidin-1-ium 3-carboxypyridine-2-carboxylate","","- C11 H10 N4 O5 -","- C11 H10 N4 O5 -","- C44 H40 N16 O20 -","4","1","WV3015","Książkiewicz, Olga","A salt from biologically active compounds pyridine-2,3-dicarboxylic (quinolinic) acid and cytosine.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","742","747","10.1107/S2053229624009598","","x-ray","1.54184","CuKα","","0.0532","0.0499","","","0.1251","0.1268","","","","","","1.137","","","","has coordinates,has Fobs","296764","2024-12-07","17:07:12",""
"2312365","7.734","0.0008","19.01","0.002","10.6154","0.0011","90","","96.106","0.002","90","","1551.9","0.3","125","2","125","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')dioxidouranium(VI)","","- C14 H14 N2 O6 U -","- C14 H14 N2 O6 U -","- C56 H56 N8 O24 U4 -","4","1","EQ3014","Whittington, Abigail A.; Keimowitz, Alison R.; Tanski, Joseph M.","Crystal structures of three uranyl-acetate-bipyridine complexes crystallized from hydraulic fracking fluid.","Acta crystallographica. Section C, Structural chemistry","2024","80","1","","","10.1107/S2053229623010288","","x-ray","0.71073","MoKα","","0.0193","0.0157","","","0.0337","0.0346","","","","","","1.077","","","","has coordinates,has Fobs","288111","2023-12-07","02:52:36",""
"2312366","13.809","0.0013","12.6324","0.0012","23.699","0.002","90","","103.412","0.001","90","","4021.3","0.6","125","2","125","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[bis(2,3'-bipyridinium) [di-μ-acetato-μ~3~-hydroxido-μ-hydroxido-di-μ~3~-oxido-hexaoxidotriuranium(VI)]–2,3'-bipyridine–water (1/1/1)]","","- C34 H36 N6 O15 U3 -","- C34 H36 N6 O15 U3 -","- C136 H144 N24 O60 U12 -","4","1","EQ3014","Whittington, Abigail A.; Keimowitz, Alison R.; Tanski, Joseph M.","Crystal structures of three uranyl-acetate-bipyridine complexes crystallized from hydraulic fracking fluid.","Acta crystallographica. Section C, Structural chemistry","2024","80","1","","","10.1107/S2053229623010288","","x-ray","0.71073","MoKα","","0.0659","0.0347","","","0.0592","0.0679","","","","","","1.003","","","","has coordinates,has Fobs","288111","2023-12-07","02:52:37",""
"2312367","8.006","0.003","8.786","0.003","8.833","0.003","78.274","0.005","84.648","0.005","74.814","0.005","586.6","0.4","125","2","125","2","","","","","","","","5","P -1","-P 1","2","","Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(2,4'-bipyridine-\ κ<i>N</i>^1'^)dioxidouranium(VI)","","- C24 H22 N4 O6 U -","- C24 H22 N4 O6 U -","- C24 H22 N4 O6 U -","1","0.5","EQ3014","Whittington, Abigail A.; Keimowitz, Alison R.; Tanski, Joseph M.","Crystal structures of three uranyl-acetate-bipyridine complexes crystallized from hydraulic fracking fluid.","Acta crystallographica. Section C, Structural chemistry","2024","80","1","","","10.1107/S2053229623010288","","x-ray","0.71073","MoKα","","0.0266","0.0266","","","0.0613","0.0613","","","","","","1.082","","","","has coordinates,has Fobs","288111","2023-12-07","02:52:37",""
"2312385","5.2027","0.0002","8.9738","0.0003","12.3715","0.0004","78.249","0.001","83.171","0.001","76.338","0.001","547.97","0.03","100","2","100","2","","","","","","","","4","P 1","P 1","1","","α-<i>D</i>-2'-Deoxyadenosine","","- C10 H13 N5 O3 -","- C10 H13 N5 O3 -","- C20 H26 N10 O6 -","2","2","OV3171","Leonard, Peter; Zhang, Aigui; Budow-Busse, Simone; Daniliuc, Constantin; Seela, Frank","α-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 2","21","29","10.1107/S2053229624000457","","x-ray","1.54178","CuKα","","0.0282","0.027","","","0.064","0.0649","","","","","","1.075","","","","has coordinates,has Fobs","290322","2024-03-05","20:41:27",""
"2312393","12.5755","0.0003","12.6649","0.0003","14.4336","0.0002","68.909","0.002","82.733","0.002","75.557","0.002","2075.3","0.08","199.99","0.1","200.15","","","","","","","","","7","P -1","-P 1","2","Vandetanib–bumetanide–acetonitrile (1/1/1)","4-({4-[(4-Bromo-2-fluorophenyl)amino]-6-methoxyquinazolin-7-yl}methoxy)-1-methylpiperazin-1-ium 2-(butylamino)-4-phenoxy-6-sulfamoylbenzoate acetonitrile monosolvate","","- C41 H47 Br F N7 O7 S -","- C41 H47 Br F N7 O7 S -","- C82 H94 Br2 F2 N14 O14 S2 -","2","1","DG3049","Yang, Haiwu; Liang, Minyi; Tian, Fang","Crystal structure and Hirshfeld surface analysis of a salt of antineoplastic kinase inhibitor vandetanib.","Acta crystallographica. Section C, Structural chemistry","2024","80","3","","","10.1107/S2053229624000676","","x-ray","1.54184","CuKα","","0.0654","0.0534","","","0.1413","0.1556","","","","","","1.045","","","","has coordinates,has Fobs","289751","2024-02-08","03:14:38",""
"2312394","4.8791","0.001","22.049","0.005","28.256","0.006","90","","90","","90","","3039.8","1.1","100","2","100","2","","","","","","","","6","C 2 2 21","C 2c 2","20","","Bis(6-methylmercaptopurine riboside-κ<i>N</i>^7^)(nitrato-κ^2^<i>O</i>,<i>O</i>')silver(I) 2.32-hydrate","","- C22 H32.64 Ag N9 O13.32 S2 -","- C22 H32 Ag N9 O13.314 S2 -","- C88 H128 Ag4 N36 O53.256 S8 -","4","0.5","VP3034","Al-Mahamad, Lamia L G; Clegg, William","Synthesis and crystal structure of a silver(I) 6-methylmercaptopurine riboside complex.","Acta crystallographica. Section C, Structural chemistry","2024","80","3","","","10.1107/S2053229624001670","","","0.6889","synchrotron","","0.0329","0.0292","","","0.0671","0.0683","","","","","","1.097","","","","has coordinates,has disorder,has Fobs","289936","2024-02-23","03:06:00",""
"2312395","17.1883","0.0013","17.1883","0.0013","9.1123","0.0009","90","","90","","90","","2692.1","0.4","100","2","100","2","","","","","","","","5","I 4/m","-I 4","87","","[5,10,15,20-Tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II)","","- C52 H40 F4 N4 Pt -","- C52 H40 F4 N4 Pt -","- C104 H80 F8 N8 Pt2 -","2","0.125","YD3039","Dash, Zane S.; Huang, Raymond Q.; Kimber, Ana N.; Olubajo, Opeyemi T.; Polk, Mark; Rancu, Oliver P.; Zhang, Lauren L.; Fu, Jane; Nagelj, Nejc; Reynolds, Kristopher G.; Zheng, Shao Liang; Dogutan, Dilek K.","Oxygen quenching of structurally characterized [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II).","Acta crystallographica. Section C, Structural chemistry","2024","80","3","","","10.1107/S2053229624001621","","","0.71073","MoKα","","0.0336","0.033","","","0.0715","0.0723","","","","","","1.047","","","","has coordinates,has Fobs","289963","2024-02-27","02:59:30",""
"2312396","40.2744","0.0004","5.0976","0.0005","27.698","0.004","90","","105.729","0.006","90","","5473.5","1","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","Beauveriolide I","(3<i>R</i>,6<i>S</i>,9<i>S</i>,13<i>S</i>)-9-Benzyl-13-[(2<i>S</i>)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone","","- C27 H41 N3 O5 -","- C27 H41 N3 O5 -","- C216 H328 N24 O40 -","8","2","NH3001","Gurung, Kshitij; Šimek, Petr; Jegorov, Jr, Alexandr; Palatinus, Lukáš","Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","56","61","10.1107/S2053229624001359","","electron","0.0251","electrons200keV","","0.1423","0.1098","","","0.1153","0.1199","","","","0","0","1.9083","","","","has coordinates","291108","2024-04-05","23:40:47",""
"2312397","33.5486","0.0009","26.4223","0.0006","5.36515","0.0001","90","","90","","90","","4755.84","0.19","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Carbamazepine–<i>S</i>-naproxen (1/1)","2-Azatricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,9,12,14-heptaene-2-carboxamide; (2<i>S</i>)-2-(6-methoxynaphthalen-2-yl)propanoic acid","","- C58 H52 N4 O8 -","- C58 H52 N4 O8 -","- C232 H208 N16 O32 -","4","1","OJ3014","Guerain, Mathieu; Correia, Natalia T.; Roca-Paixão, Luisa; Chevreau, Hubert; Affouard, Frederic","Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 2","37","42","10.1107/S2053229624000639","powder diffraction","x-ray","0.67132","synchrotron","","0.0605","0.0597","","0.0777","0.0775","","","","3.4864","","","","","","","has coordinates","290310","2024-03-05","20:13:46",""
"2312416","13.8926","0.0001","11.9663","0.0001","19.3872","0.0001","90","","100.384","0.001","90","","3170.2","0.04","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","1-(2-Oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride hemihydrate","","- C36 H42 Cl2 N2 O3 -","- C36 H42 Cl2 N2 O3 -","- C144 H168 Cl8 N8 O12 -","4","0.5","EQ3015","Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.","Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 4","91","97","10.1107/S2053229624000561","","x-ray","1.54184","CuKα","","0.0319","0.0305","","","0.0811","0.0821","","","","","","1.093","","","","has coordinates","291715","2024-05-06","04:19:10",""
"2312417","6.61708","0.00006","12.0474","0.0001","18.88721","0.00019","90","","93.9791","0.0008","90","","1502.03","0.02","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Myo-inositol","Cyclohexane-1,2,3,4,5,6-hexol","","- C6 H12 O6 -","- C6 H12 O6 -","- C48 H96 O48 -","8","2","EQ3015","Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.","Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 4","91","97","10.1107/S2053229624000561","","x-ray","1.54184","CuKα","","0.0436","0.0378","","","0.1047","0.1095","","","","","","1.062","","","","has coordinates","291715","2024-05-06","04:19:10",""
"2312418","9.73","0.005","16.52","0.009","17.649","0.01","90","","103.19","0.02","90","","2762","3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[{μ~2~-bis[4-(2-methyl-1<i>H</i>-imidazol-1-yl)phenyl]methanone-κ^2^<i>N</i>^3^:<i>N</i>^3'^}(μ~2~-5-bromobenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^)zinc(II)]","","- C29 H21 Br N4 O5 Zn -","- C29 H21 Br N4 O5 Zn -","- C116 H84 Br4 N16 O20 Zn4 -","4","1","DG3050","Wang, Yan; Cheng, Wei Wei; Mou, Yi; Wen, Shuai; Wang, Dongkai; Xue, Yun Shan","A twofold interpenetrated two-dimensional zinc(II) coordination polymer for the highly sensitive detection of nitrofurantoin in aqueous medium.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002171","","","0.71073","MoKα","","0.0436","0.0362","","","0.0971","0.1004","","","","","","1.021","","","","has coordinates,has Fobs","290474","2024-03-13","03:07:07",""
"2312419","9.455","0.008","9.628","0.008","12.023","0.01","69.506","0.01","79.904","0.012","66.215","0.011","937.4","1.4","293.15","","293.15","","","","","","","","","4","P -1","-P 1","2","","4-(4-Methylphenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole ethanol monosolvate","","- C20 H20 N6 O -","- C20 H20 N6 O -","- C40 H40 N12 O2 -","2","1","VP3032","Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru","Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002018","","","0.71073","MoKα","","0.1087","0.0627","","","0.1754","0.1974","","","","","","1.051","","","","has coordinates,has Fobs","290475","2024-03-13","03:08:09",""
"2312420","8.5626","0.0016","18.701","0.004","19.024","0.004","90","","90","","90","","3046.3","1.1","293.15","","293.15","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","4-Phenyl-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole","","- C17 H12 N6 -","- C17 H12 N6 -","- C136 H96 N48 -","8","1","VP3032","Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru","Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002018","","","0.71073","MoKα","","0.1252","0.05","","","0.1115","0.1349","","","","","","0.918","","","","has coordinates,has Fobs","290475","2024-03-13","03:08:11",""
"2312421","8.551","0.0013","9.4214","0.0015","11.5813","0.0018","85.894","0.002","70.776","0.002","65.64","0.002","800.3","0.2","293.15","","293.15","","","","","","","","","4","P -1","-P 1","2","","4-(4-Bromophenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole","","- C17 H11 Br N6 -","- C17 H11 Br N6 -","- C34 H22 Br2 N12 -","2","1","VP3032","Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru","Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002018","","","0.71073","MoKα","","0.051","0.0388","","","0.0958","0.1005","","","","","","1.08","","","","has coordinates,has Fobs","290475","2024-03-13","03:08:13",""
"2312422","8.5105","0.0013","9.3681","0.0014","10.8959","0.0016","81.355","0.002","82.482","0.002","67.388","0.002","790.3","0.2","293.15","","293.15","","","","","","","","","4","P -1","-P 1","2","","4-(4-Chlorophenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole","","- C17 H11 Cl N6 -","- C17 H11 Cl N6 -","- C34 H22 Cl2 N12 -","2","1","VP3032","Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru","Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002018","","","0.71073","MoKα","","0.0456","0.0387","","","0.0984","0.1021","","","","","","1.069","","","","has coordinates,has Fobs","290475","2024-03-13","03:08:15",""
"2312423","8.624","0.002","9.503","0.002","10.471","0.003","80.312","0.003","81.512","0.004","64.78","0.003","762.5","0.3","293.15","","293.15","","","","","","","","","4","P -1","-P 1","2","","4-(4-Fluorophenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole","","- C17 H11 F N6 -","- C17 H11 F N6 -","- C34 H22 F2 N12 -","2","1","VP3032","Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru","Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002018","","","0.71073","MoKα","","0.0813","0.0515","","","0.1256","0.1377","","","","","","1.021","","","","has coordinates,has Fobs","290475","2024-03-13","03:08:16",""
"2312424","15.7069","0.001","11.8266","0.0011","17.5763","0.0012","90","","90","","90","","3265","0.4","293.15","","293.15","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","4-(4-Methylphenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole","","- C18 H14 N6 -","- C18 H14 N6 -","- C144 H112 N48 -","8","1","VP3032","Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru","Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002018","","","0.71073","MoKα","","0.0843","0.0542","","","0.1435","0.157","","","","","","0.977","","","","has coordinates,has disorder,has Fobs","290475","2024-03-13","03:08:16",""
"2312429","7.6186","0.0002","9.4985","0.0002","11.9173","0.0003","105.38","0.001","95.005","0.001","93.78","0.001","824.78","0.03","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","Acridin-10-ium 4-nitrobenzoate","","- C20 H14 N2 O4 -","- C20 H14 N2 O4 -","- C40 H28 N4 O8 -","2","1","EF3054","Balasubramanian, Hemalatha; Mariappan, Petchi Raman; Poomani, Kumaradhas","Crystal structure, intermolecular interactions, charge-density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002250","","x-ray","0.71073","MoKα","","0.0578","0.0495","","","0.158","0.1659","","","","","","1.081","","","","has coordinates,has Fobs","290543","2024-03-20","02:57:49",""
"2312430","8.2555","0.0006","6.752","0.0005","11.8096","0.0009","90","","90.573","0.003","90","","658.25","0.08","296","2","296","2","","","","","","","","4","P 1 21 1","P 2yb","4","","2-Amino-3-methylpyridinium 4-nitrobenzoate","","- C13 H13 N3 O4 -","- C13 H13 N3 O4 -","- C26 H26 N6 O8 -","2","1","EF3054","Balasubramanian, Hemalatha; Mariappan, Petchi Raman; Poomani, Kumaradhas","Crystal structure, intermolecular interactions, charge-density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002250","","","0.71073","MoKα","","0.0539","0.0517","","","0.1306","0.1323","","","","","","1.143","","","","has coordinates,has Fobs","290543","2024-03-20","02:57:50",""
"2312458","12.8456","0.0002","5.5803","0.0001","16.7446","0.0003","90","","132.566","0.001","90","","884.01","0.03","223.15","","223.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-Propyl-3-(1-propyl-1,2-dihydro-2-oxo-3<i>H</i>-indol-3-ylidene)-1,3-dihydro-2<i>H</i>-indol-2-one","","- C22 H22 N2 O2 -","- C22 H22 N2 O2 -","- C44 H44 N4 O4 -","2","0.5","VP3033","Jozuka, Wataru; Kim, Sung Hoon; Matsumoto, Shinya","Three polymorphs of a new N,N'-dipropylated isoindigo derivative.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002481","","x-ray","1.54184","CuKα","","0.054","0.0505","","","0.1545","0.1591","","","","","","1.097","","","","has coordinates,has Fobs","290609","2024-03-23","03:05:48",""
"2312459","35.4947","0.0009","5.5238","0.0001","18.9927","0.0004","90","","109.151","0.002","90","","3517.73","0.14","223.15","","223.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-Propyl-3-(1-propyl-1,2-dihydro-2-oxo-3<i>H</i>-indol-3-ylidene)-1,3-dihydro-2<i>H</i>-indol-2-one","","- C22 H22 N2 O2 -","- C22 H22 N2 O2 -","- C176 H176 N16 O16 -","8","1","VP3033","Jozuka, Wataru; Kim, Sung Hoon; Matsumoto, Shinya","Three polymorphs of a new N,N'-dipropylated isoindigo derivative.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002481","","x-ray","1.54184","CuKα","","0.0547","0.0513","","","0.1479","0.1523","","","","","","1.051","","","","has coordinates,has Fobs","290609","2024-03-23","03:05:49",""
"2312460","15.0486","0.0002","9.1347","0.0001","18.5227","0.0002","90","","136.112","0.001","90","","1765.16","0.05","223.15","","223.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-Propyl-3-(1-propyl-1,2-dihydro-2-oxo-3<i>H</i>-indol-3-ylidene)-1,3-dihydro-2<i>H</i>-indol-2-one","","- C22 H22 N2 O2 -","- C22 H22 N2 O2 -","- C88 H88 N8 O8 -","4","1","VP3033","Jozuka, Wataru; Kim, Sung Hoon; Matsumoto, Shinya","Three polymorphs of a new N,N'-dipropylated isoindigo derivative.","Acta crystallographica. Section C, Structural chemistry","2024","80","4","","","10.1107/S2053229624002481","","x-ray","1.54184","CuKα","","0.054","0.0481","","","0.1299","0.1357","","","","","","1.094","","","","has coordinates,has disorder,has Fobs","290609","2024-03-23","03:05:49",""
"2312461","5.8163","0.0001","6.9218","0.0001","15.6295","0.0002","90","","93.354","0.001","90","","628.154","0.016","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Ammonium 4-[2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonate","","- C12 H13 N3 O4 S -","- C12 H13 N3 O4 S -","- C24 H26 N6 O8 S2 -","2","1","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","1.54184","CuKα","","0.0293","0.0289","","","0.0791","0.0837","","","","","","1.084","","","","has coordinates","291105","2024-04-05","23:15:09",""
"2312462","8.2876","0.0001","10.6404","0.0001","17.4834","0.0003","89.734","0.001","84.793","0.001","86.146","0.001","1531.91","0.04","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","Ammonium 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonate dihydrate","","- C12 H17 N3 O7 S -","- C12 H17 N3 O7 S -","- C48 H68 N12 O28 S4 -","4","2","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","0.71073","MoKα","","0.0492","0.036","","","0.0878","0.0943","","","","","","1.017","","","","has coordinates","291105","2024-04-05","23:15:10",""
"2312463","35.1636","0.0015","7.8905","0.0003","10.4972","0.0005","90","","100.091","0.002","90","","2867.5","0.2","123","2","123","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Ammonium 4-[2-(4-aminophenyl)diazen-1-yl]benzenesulfonate sesquihydrate","","- C12 H17 N4 O4.5 S -","- C12 H17 N4 O4.5 S -","- C96 H136 N32 O36 S8 -","8","1","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","0.7107","MoKα","","0.1183","0.0493","","","0.0878","0.105","","","","","","1.016","","","","has coordinates","291105","2024-04-05","23:15:10",""
"2312464","8.4933","0.0001","13.0977","0.0002","17.1657","0.0003","90.97","0.001","103.18","0.001","95.132","0.001","1850.43","0.05","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","Ammonium 4-(2-{4-[bis(2-hydroxyethyl)amino]phenyl}diazen-1-yl)benzenesulfonate monohydrate","","- C16 H24 N4 O6 S -","- C16 H24 N4 O6 S -","- C64 H96 N16 O24 S4 -","4","2","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","0.71073","MoKα","","0.0865","0.0466","","","0.1047","0.1182","","","","","","1.042","","","","has coordinates,has disorder","291105","2024-04-05","23:15:10",""
"2312465","12.6592","0.0003","28.3597","0.0007","7.1268","0.0002","90","","90","","90","","2558.6","0.11","123","2","123","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","Ammonium 3-{2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonate","","- C12 H13 N3 O4 S -","- C12 H13 N3 O4 S -","- C96 H104 N24 O32 S8 -","8","1","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","0.71073","MoKα","","0.1043","0.0512","","","0.0983","0.1176","","","","","","1.029","","","","has coordinates","291105","2024-04-05","23:15:11",""
"2312466","5.962","0.0007","7.2033","0.0011","31.929","0.005","83.852","0.014","86.361","0.015","88.868","0.015","1360.5","0.3","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Poly[aqua{4-[2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonato}potassium]","","- C12 H11 K N2 O5 S -","- C12 H11 K N2 O5 S -","- C48 H44 K4 N8 O20 S4 -","4","2","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","0.689","synchrotron","","0.0746","0.0598","","","0.1712","0.1795","","","","","","1.021","","","","has coordinates","291105","2024-04-05","23:15:11",""
"2312467","13.3058","0.0002","13.6247","0.0002","18.4664","0.0003","88.373","0.001","73.971","0.001","66.313","0.001","2933.52","0.08","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","Poly[diaqua{4-[2-(4-aminophenyl)diazen-1-yl]benzenesulfonato}potassium]","","- C12 H14 K N3 O5 S -","- C12 H14 K N3 O5 S -","- C96 H112 K8 N24 O40 S8 -","8","4","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","0.71073","MoKα","","0.0498","0.0358","","","0.0902","0.0976","","","","","","1.029","","","","has coordinates,has disorder","291105","2024-04-05","23:15:11",""
"2312468","9.4006","0.0002","12.1583","0.0003","34.4743","0.0009","90","","95.496","0.001","90","","3922.14","0.16","123","2","123","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Poly[diaqua[4-(2-{4-[bis(2-hydroxyethyl)amino]phenyl}diazen-1-yl)benzenesulfonato]potassium]","","- C16 H22 K N3 O7 S -","- C16 H22 K N3 O7 S -","- C128 H176 K8 N24 O56 S8 -","8","2","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","0.71073","MoKα","","0.145","0.0599","","","0.0827","0.1024","","","","","","1.014","","","","has coordinates,has disorder","291105","2024-04-05","23:15:11",""
"2312469","12.5535","0.0002","27.9698","0.0005","6.9982","0.0001","90","","90","","90","","2457.2","0.07","123","2","123","2","","","","","","","","6","P c c n","-P 2ab 2ac","56","","Poly[(3-{2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonato)potassium]","","- C12 H9 K N2 O4 S -","- C12 H9 K N2 O4 S -","- C96 H72 K8 N16 O32 S8 -","8","1","DG3051","Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier","Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","66","79","10.1107/S2053229624001293","","","0.71073","MoKα","","0.0776","0.0421","","","0.0809","0.0919","","","","","","1.05","","","","has coordinates","291105","2024-04-05","23:15:12",""
"2312470","4.9524","0.0002","11.0302","0.0004","20.9007","0.0007","90","","90","","90","","1141.72","0.07","100","","100","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Berkecoumarin","(<i>S</i>)-8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-2<i>H</i>-chromen-2-one","","- C13 H14 O5 -","- C13 H14 O5 -","- C52 H56 O20 -","4","1","YP3233","Decato, Daniel; Palatinus, Lukáš; Stierle, Andrea; Stierle, Donald","Absolute structure determination of Berkecoumarin by X-ray and electron diffraction.","Acta crystallographica. Section C, Structural chemistry","2024","80","5","","","10.1107/S2053229624003061","","x-ray","1.54178","CuKα","","0.0322","0.0272","","","0.0639","0.0671","","","","","","1.065","","","","has coordinates","291175","2024-04-11","02:02:58",""
"2312471","8.9568","0.0003","12.8555","0.0004","12.8951","0.0005","116.349","0.004","91.178","0.003","91.622","0.003","1329.09","0.09","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","Bis(acetonitrile)tetrakis(1-benzyl-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^)iron(II) μ-oxido-bis[trichloridoferrate(III)] acetonitrile disolvate","","- C44 H48 Cl6 Fe3 N16 O -","- C44 H48 Cl6 Fe3 N16 O -","- C44 H48 Cl6 Fe3 N16 O -","1","0.5","OJ3018","Pacholski, Roman; Durka, Krzysztof; Buchalski, Piotr","Synthesis and crystal structure of an iron triazole complex resulting from the unexpected ligand cleavage of a triazolium carbene precursor.","Acta crystallographica. Section C, Structural chemistry","2024","80","5","","","10.1107/S2053229624002973","","x-ray","1.54184","CuKα","","0.0854","0.0795","","","0.2298","0.2377","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","291224","2024-04-16","02:09:23",""
"2312472","11.2742","0.0005","27.1355","0.0013","21.3644","0.001","90","","90.166","0.002","90","","6536","0.5","100","","100","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Bis{hydrotris[3-(furan-2-yl)pyrazol-1-yl]borato}cerium(III) tetraphenylborate dichloromethane disolvate","","- C68 H56 B3 Ce Cl4 N12 O6 -","- C68 H56 B3 Ce Cl4 N12 O6 -","- C272 H224 B12 Ce4 Cl16 N48 O24 -","4","1","UX3004","Thomas, Jarrod R.; Sulway, Scott A.","Borotropic shifting of the [hydrotris(2'-furyl)pyrazol-1-yl]borate ligand in high-coordinate lanthanide complexes.","Acta crystallographica. Section C, Structural chemistry","2024","80","5","","","10.1107/S2053229624003115","","","0.71073","MoKα","","0.0364","0.0316","","","0.0806","0.0851","","","","","","1.064","","","","has coordinates","291251","2024-04-17","02:14:19",""
"2312473","12.1461","0.0007","16.1883","0.0008","17.1795","0.001","102.659","0.002","103.322","0.002","95.948","0.002","3164.6","0.3","100","","100","","","","","","","","","7","P -1","-P 1","2","","Bis{hydrotris[3-(furan-2-yl)pyrazol-1-yl]borato}dysprosium(III) tetraphenylborate dichloromethane monosolvate","","- C67 H54 B3 Cl2 Dy N12 O6 -","- C67 H54 B3 Cl2 Dy N12 O6 -","- C134 H108 B6 Cl4 Dy2 N24 O12 -","2","1","UX3004","Thomas, Jarrod R.; Sulway, Scott A.","Borotropic shifting of the [hydrotris(2'-furyl)pyrazol-1-yl]borate ligand in high-coordinate lanthanide complexes.","Acta crystallographica. Section C, Structural chemistry","2024","80","5","","","10.1107/S2053229624003115","","","0.71073","MoKα","","0.0521","0.0444","","","0.0977","0.1049","","","","","","1.079","","","","has coordinates,has disorder","291251","2024-04-17","02:14:42",""
"2312474","11.72","0.0004","11.9389","0.0005","21.9139","0.0009","75.579","0.002","76.715","0.001","86.477","0.001","2890.2","0.2","100","","100","","","","","","","","","6","P -1","-P 1","2","","Bis{hydrobis[3-(furan-2-yl)pyrazol-1-yl][5-(furan-2-yl)pyrazol-1-yl]borato}dysprosium(III) tetraphenylborate","","- C66 H52 B3 Dy N12 O6 -","- C66 H52 B3 Dy N12 O6 -","- C132 H104 B6 Dy2 N24 O12 -","2","1","UX3004","Thomas, Jarrod R.; Sulway, Scott A.","Borotropic shifting of the [hydrotris(2'-furyl)pyrazol-1-yl]borate ligand in high-coordinate lanthanide complexes.","Acta crystallographica. Section C, Structural chemistry","2024","80","5","","","10.1107/S2053229624003115","","","0.71073","MoKα","","0.0362","0.0284","","","0.0586","0.0657","","","","","","1.175","","","","has coordinates","291251","2024-04-17","02:14:47",""
"2312475","11.5036","0.0006","11.5036","0.0006","11.5036","0.0006","90","","90","","90","","1522.3","0.14","293","2","293","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Magnesium nickel germanide","","- Ge29.7 Mg22.3 Ni64 -","- Ge29.704 Mg22.296 Ni64 -","- Ge29.704 Mg22.296 Ni64 -","1","0.00520833","YP3234","Pavlyuk, Nazar; Dmytriv, Grygoriy; Bondaruk, Alina; Ciesielski, Wojciech; Pavlyuk, Volodymyr","Crystal, electronic structure and hydrogenation properties of the Mg<sub>5.57</sub>Ni<sub>16</sub>Ge<sub>7.43</sub> cluster phase with a new type of polyhedron.","Acta crystallographica. Section C, Structural chemistry","2024","80","5","","","10.1107/S2053229624003140","","","0.71073","MoKα","","0.0151","0.0125","","","0.0266","0.0282","","","","","","1.247","","","","has coordinates,has Fobs","291350","2024-04-25","01:59:50",""
"2312476","21.4196","0.0008","6.1927","0.0002","21.9265","0.0008","90","","90","","90","","2908.44","0.18","183","2","183","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","3,3',5,5'-Tetranitro-4,4'-bipyrazole tetrahydrate","","- C6 H10 N8 O12 -","- C6 H10 N8 O12 -","- C48 H80 N64 O96 -","8","1","VP3035","Domasevitch, Kostiantyn V.; Krautscheid, Harald","Two metastable high hydrates of energetic material 3,3',5,5'-tetranitro-4,4'-bipyrazole.","Acta crystallographica. Section C, Structural chemistry","2024","80","5","","","10.1107/S2053229624003346","","x-ray","1.54186","CuKα","","0.049","0.0352","","","0.0857","0.0923","","","","","","0.903","","","","has coordinates,has Fobs","291377","2024-04-27","01:47:08",""
"2312477","11.2164","0.0005","20.8114","0.0006","6.6646","0.0003","90","","90.435","0.004","90","","1555.67","0.11","183","2","183","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,3',5,5'-Tetranitro-4,4'-bipyrazole pentahydrate","","- C6 H12 N8 O13 -","- C6 H12 N8 O13 -","- C24 H48 N32 O52 -","4","1","VP3035","Domasevitch, Kostiantyn V.; Krautscheid, Harald","Two metastable high hydrates of energetic material 3,3',5,5'-tetranitro-4,4'-bipyrazole.","Acta crystallographica. Section C, Structural chemistry","2024","80","5","","","10.1107/S2053229624003346","","x-ray","1.54186","CuKα","","0.0566","0.046","","","0.1194","0.1276","","","","","","0.998","","","","has coordinates,has Fobs","291377","2024-04-27","01:47:08",""
"2312478","9.6829","0.0004","8.2557","0.0004","21.4992","0.001","90","","95.212","0.003","90","","1711.52","0.14","295","1","295","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[bis(μ-3-aminopropanolato)tetra-μ-cyanido-dicopper(I)dicopper(II)]","","- C10 H16 Cu4 N6 O2 -","- C10 H16 Cu4 N6 O2 -","- C40 H64 Cu16 N24 O8 -","4","0.5","DG3052","Corfield, Peter W. R.; Elsayed, Ahmed; DaCunha, Tristan; Bender, Christopher","Crystal structures, electron spin resonance, and thermogravimetric analysis of three mixed-valence copper cyanide polymers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624003371","","","0.7107","MoKα","","0.0453","0.0249","","","0.0637","0.0742","","","","","","1.091","","","","has coordinates,has disorder","291489","2024-05-04","01:49:48",""
"2312479","9.3903","0.0004","8.9608","0.0004","9.7986","0.0004","90","","112.134","0.003","90","","763.74","0.06","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[bis(2-aminopropanol)tetra-μ-cyanido-tricopper(I,II)]","","- C10 H18 Cu3 N6 O2 -","- C10 H18 Cu3 N6 O2 -","- C20 H36 Cu6 N12 O4 -","2","0.5","DG3052","Corfield, Peter W. R.; Elsayed, Ahmed; DaCunha, Tristan; Bender, Christopher","Crystal structures, electron spin resonance, and thermogravimetric analysis of three mixed-valence copper cyanide polymers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624003371","","","0.7107","MoKα","","0.0951","0.0335","","","0.0813","0.1133","","","","","","1.155","","","","has coordinates,has disorder","291489","2024-05-04","01:49:50",""
"2312480","9.5158","0.0002","8.8022","0.0002","9.3589","0.0002","90","","117.358","0.001","90","","696.22","0.03","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[bis(2-aminoethanol)tetra-μ-cyanido-tricopper(II)]","","- C8 H14 Cu3 N6 O2 -","- C8 H14 Cu3 N6 O2 -","- C16 H28 Cu6 N12 O4 -","2","0.5","DG3052","Corfield, Peter W. R.; Elsayed, Ahmed; DaCunha, Tristan; Bender, Christopher","Crystal structures, electron spin resonance, and thermogravimetric analysis of three mixed-valence copper cyanide polymers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624003371","","","0.7107","MoKα","","0.057","0.0236","","","0.0541","0.0769","","","","","","1.156","","","","has coordinates,has disorder","291489","2024-05-04","01:49:50",""
"2312483","11.1312","0.0013","11.1312","0.0013","10.894","0.003","90","","90","","90","","1349.8","0.4","298","2","298","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","Diethyl <i>N</i>,<i>N</i>'-(1,3-phenylene)dicarbamate","","- C12 H16 N2 O4 -","- C12 H16 N2 O4 -","- C48 H64 N8 O16 -","4","0.5","ZO3045","González-González, Juan Saulo; Martínez-Santos, Alfonso; Emparán-Legaspi, María José; Pineda-Contreras, Armando; Martínez-Martínez, Francisco Javier; Flores-Alamo, Marcos; García-Ortega, Hector","Molecular structure and selective theophylline complexation by conformational change of diethyl N,N'-(1,3-phenylene)dicarbamate.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624003358","","","0.71073","MoKα","","0.0747","0.0474","","","0.1103","0.1276","","","","","","1.048","","","","has coordinates","291770","2024-05-08","01:54:26",""
"2312484","7.5284","0.0014","11.2362","0.0018","12.2606","0.0012","85.742","0.01","76.887","0.012","79.803","0.015","993.5","0.3","130","2","130","2","","","","","","","","4","P -1","-P 1","2","","Diethyl <i>N</i>,<i>N</i>'-(1,3-phenylene)dicarbamate–theophylline (1/1)","","- C19 H24 N6 O6 -","- C19 H24 N6 O6 -","- C38 H48 N12 O12 -","2","1","ZO3045","González-González, Juan Saulo; Martínez-Santos, Alfonso; Emparán-Legaspi, María José; Pineda-Contreras, Armando; Martínez-Martínez, Francisco Javier; Flores-Alamo, Marcos; García-Ortega, Hector","Molecular structure and selective theophylline complexation by conformational change of diethyl N,N'-(1,3-phenylene)dicarbamate.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624003358","","","0.71073","MoKα","","0.1109","0.0619","","","0.1239","0.1566","","","","","","1.048","","","","has coordinates","291770","2024-05-08","01:54:27",""
"2312485","14.6803","0.0003","8.8743","0.0002","6.9537","0.0007","106.922","0.0001","96.304","0.001","97.55","0.01","848.64","0.09","293","","293","","","","","","","","","4","P -1","-P 1","2","Caffeine–citric acid (1/1)","1,3,7-Trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione–2-hydroxypropane-1,2,3-tricarboxylic acid","","- C14 H18 N4 O9 -","- C14 H18 N4 O9 -","- C28 H36 N8 O18 -","2","1","FP3096","Guerain, Mathieu; Chevreau, Hubert; Guinet, Yannick; Paccou, Laurent; Elkaïm, Erik; Hédoux, Alain","Relationship between synthesis method-crystal structure-melting properties in cocrystals: the case of caffeine-citric acid.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S205322962400319X","powder diffraction","x-ray","0.7289","synchrotron","","0.145","0.1266","","0.1366","0.1318","","","","5.3094","","","","","","","has coordinates","291771","2024-05-08","01:54:41",""
"2312503","8.93282","0.0001","12.32698","0.00013","18.86081","0.00019","89.8757","0.0008","85.6122","0.0008","83.5667","0.0009","2057.68","0.04","99.99","0.11","99.99","0.11","","","","","","","","6","P -1","-P 1","2","","Bis[4'-(4-methoxyphenyl)-2,2':6',2''-terpyridine]manganese(II) bis(perchlorate)","","- C44 H34 Cl2 Mn N6 O10 -","- C44 H34 Cl2 Mn N6 O10 -","- C88 H68 Cl4 Mn2 N12 O20 -","2","1","ZO3044","Fajardo, Daniel A.; Arteaga, Danny; Ellena, Javier; Santiago, Pedro H. O.; D'Vries, Richard F; Lenis, Luis Alberto","Synthesis, characterization and structural analysis of complexes from 2,2':6',2''-terpyridine derivatives with transition metals.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004224","","x-ray","0.71073","MoKα","","0.0358","0.0307","","","0.0798","0.0826","","","","","","1.07","","","","has coordinates,has Fobs","291899","2024-05-17","02:01:41",""
"2312504","9.51026","0.00018","12.5149","0.0002","31.2962","0.0006","90","","96.878","0.0018","90","","3698.07","0.12","100","2","99.99","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis(4'-phenyl-2,2':6',2''-terpyridine)manganese(II) bis(perchlorate)","","- C42 H30 Cl2 Mn N6 O8 -","- C42 H30 Cl2 Mn N6 O8 -","- C168 H120 Cl8 Mn4 N24 O32 -","4","1","ZO3044","Fajardo, Daniel A.; Arteaga, Danny; Ellena, Javier; Santiago, Pedro H. O.; D'Vries, Richard F; Lenis, Luis Alberto","Synthesis, characterization and structural analysis of complexes from 2,2':6',2''-terpyridine derivatives with transition metals.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004224","","x-ray","0.71073","MoKα","","0.0384","0.0309","","","0.0793","0.0837","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","291899","2024-05-17","02:01:43",""
"2312505","9.3581","0.0002","12.6255","0.0003","31.4046","0.0008","90","","97.038","0.002","90","","3682.52","0.15","99.99","0.14","99.99","0.14","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bis(4'-phenyl-2,2':6',2''-terpyridine)nickel(II) bis(perchlorate)","","- C42 H30 Cl2 N6 Ni O8 -","- C42 H30 Cl2 N6 Ni O8 -","- C168 H120 Cl8 N24 Ni4 O32 -","4","1","ZO3044","Fajardo, Daniel A.; Arteaga, Danny; Ellena, Javier; Santiago, Pedro H. O.; D'Vries, Richard F; Lenis, Luis Alberto","Synthesis, characterization and structural analysis of complexes from 2,2':6',2''-terpyridine derivatives with transition metals.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004224","","x-ray","0.71073","MoKα","","0.058","0.0373","","","0.0844","0.0937","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","291899","2024-05-17","02:01:43",""
"2312506","17.848","0.002","20.106","0.002","6.5975","0.0008","90","","97.997","0.004","90","","2344.5","0.5","296","","296","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[[tetraaquazinc(II)]-μ-5-carboxybenzene-1,3-dicarboxylato-[tetraaquacalcium(II)]-μ-5-carboxybenzene-1,3-dicarboxylato]","","- C18 H24 Ca O20 Zn -","- C18 H24 Ca O20 Zn -","- C72 H96 Ca4 O80 Zn4 -","4","0.5","JX3081","Chinchan, Kunlanit; Jiajaroen, Suwadee; Theppitak, Chatphorn; Laksee, Sakchai; Sukwattanasinitt, Mongkol; Chainok, Kittipong","Synthesis, structure and photoluminescence properties of heterometallic-based coordination polymers of trimesic acid.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624003528","","x-ray","0.71073","MoKα","","0.0554","0.0443","","","0.1188","0.1305","","","","","","1.094","","","","has coordinates,has Fobs","291900","2024-05-17","02:02:22",""
"2312507","17.875","0.005","20.192","0.004","6.5339","0.0016","90","","98.557","0.009","90","","2332","1","296","","296","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[[tetraaquacobalt(II)]-μ-5-carboxybenzene-1,3-dicarboxylato-[tetraaquacalcium(II)]-μ-5-carboxybenzene-1,3-dicarboxylato]","","- C18 H24 Ca Co O20 -","- C18 H24 Ca Co O20 -","- C72 H96 Ca4 Co4 O80 -","4","0.5","JX3081","Chinchan, Kunlanit; Jiajaroen, Suwadee; Theppitak, Chatphorn; Laksee, Sakchai; Sukwattanasinitt, Mongkol; Chainok, Kittipong","Synthesis, structure and photoluminescence properties of heterometallic-based coordination polymers of trimesic acid.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624003528","","x-ray","0.71073","MoKα","","0.041","0.0278","","","0.0623","0.0684","","","","","","1.047","","","","has coordinates,has Fobs","291900","2024-05-17","02:02:23",""
"2312508","6.9927","0.0009","18.934","0.002","20.808","0.002","90","","90","","90","","2755","0.5","296","","296","","","","","","","","","5","C c c a :2","-C 2a 2ac","68","","Poly[[decaaquabis(μ~3~-benzene-1,3,5-tricarboxylato)calcium(II)dizinc(II)] dihydrate]","","- C18 H30 Ca O24 Zn2 -","- C18 H30 Ca O24 Zn2 -","- C72 H120 Ca4 O96 Zn8 -","4","0.25","JX3081","Chinchan, Kunlanit; Jiajaroen, Suwadee; Theppitak, Chatphorn; Laksee, Sakchai; Sukwattanasinitt, Mongkol; Chainok, Kittipong","Synthesis, structure and photoluminescence properties of heterometallic-based coordination polymers of trimesic acid.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624003528","","x-ray","0.71073","MoKα","","0.0743","0.0398","","","0.0904","0.1117","","","","","","1.059","","","","has coordinates,has Fobs","291900","2024-05-17","02:02:23",""
"2312509","27.7701","0.0008","21.2278","0.0004","9.3888","0.0001","90","","90","","90","","5534.7","0.2","100.01","0.1","100.01","0.1","","","","","","","","4","P c c n","-P 2ab 2ac","56","","Tetrakis(μ-4-hydroxybenzoato)bis[(dioxane)copper(II)] dioxane tetrasolvate","","- C52 H68 Cu2 O24 -","- C52 H68 Cu2 O24 -","- C208 H272 Cu8 O96 -","4","0.5","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.0833","0.0626","","","0.1698","0.1865","","","","","","1.038","","","","has coordinates","292001","2024-05-23","01:50:25",""
"2312510","10.1659","0.0004","10.7383","0.0006","12.9878","0.0004","76.132","0.004","69.646","0.003","75.304","0.004","1267.74","0.1","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","Tetraethylammonium aquatris(μ-4-hydroxybenzoato)methanol(μ-4-oxidobenzoato)dicopper(II) dioxane disolvate","","- C45 H61 Cu2 N O18 -","- C45 H61 Cu2 N O18 -","- C45 H61 Cu2 N O18 -","1","0.5","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","","1.54184","CuKα","","0.0727","0.0679","","","0.1951","0.1999","","","","","","1.064","","","","has coordinates,has disorder","292001","2024-05-23","01:50:26",""
"2312511","9.7711","0.0008","10.1924","0.0006","12.5863","0.0007","73.615","0.005","79.528","0.006","83.412","0.006","1179.87","0.14","100","0.11","100","0.11","","","","","","","","5","P -1","-P 1","2","","Triaqua(dioxane)lithium tris(μ-4-hydroxybenzoato)(μ-4-oxidobenzoato)bis[aquacopper(II)] dioxane disolvate monohydrate","","- C40 H49 Cu2 Li O24 -","- C40 H49 Cu2 Li O24 -","- C40 H49 Cu2 Li O24 -","1","0.5","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.1141","0.0893","","","0.2416","0.2608","","","","","","1.093","","","","has coordinates,has disorder","292001","2024-05-23","01:50:27",""
"2312512","8.886","0.0018","10.702","0.002","12.36","0.003","73.13","0.03","73.07","0.03","81.68","0.03","1073.8","0.5","100","0.2","100","0.2","","","","","","","","5","P -1","-P 1","2","","(1-Aza-4-azoniabicyclo[2.2.2]octane)(1,4-diazabicyclo[2.2.2]octane)tris(μ-4-hydroxybenzoato)(μ-4-oxidobenzoato)dicopper(II) methanol trisolvate","","- C43 H56 Cu2 N4 O15 -","- C20 H22 Cu N2 O6 -","- C40 H44 Cu2 N4 O12 -","2","1","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","","0.7108","Synchrotron","","0.1071","0.089","","","0.2433","0.2626","","","","","","1.05","","","","has coordinates,has disorder","292001","2024-05-23","01:50:28",""
"2312513","12.833","0.003","54.548","0.011","12.119","0.002","90","","90","","90","","8483","3","100","0.2","100","0.2","","","","","","","","5","P n m a","-P 2ac 2n","62","","Bis(tetraethylammonium) bis(μ-4-hydroxybenzoato)bis(μ-4-oxidobenzoato)bis[(dioxane)copper(II)] aqua(dioxane)tetrakis(μ-4-hydroxybenzoato)dicopper(II) methanol monosolvate","","- C85 H108 Cu4 N2 O32 -","- C85 H108 Cu4 N2 O32 -","- C340 H432 Cu16 N8 O128 -","4","0.5","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","","0.7108","Synchrotron","","0.0592","0.0497","","","0.1405","0.1484","","","","","","1.023","","","","has coordinates,has disorder","292001","2024-05-23","01:50:28",""
"2312514","10.4964","0.0003","10.6595","0.0002","12.3226","0.0003","97.271","0.002","101.042","0.002","108.13","0.002","1260.15","0.06","99.99","0.1","99.99","0.1","","","","","","","","5","P -1","-P 1","2","","Bis(tetraethylammonium) tetrakis(μ-4-hydroxybenzoato)bis[aquacopper(II)] dinitrate","","- C44 H64 Cu2 N4 O20 -","- C44 H64 Cu2 N4 O20 -","- C44 H64 Cu2 N4 O20 -","1","0.5","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.0414","0.0379","","","0.0983","0.1007","","","","","","1.082","","","","has coordinates,has disorder","292001","2024-05-23","01:50:29",""
"2312515","10.2155","0.0002","12.0897","0.0003","15.7111","0.0004","69.581","0.003","75.988","0.002","79.651","0.002","1754.64","0.08","100.01","0.1","100.01","0.1","","","","","","","","5","P -1","-P 1","2","","Bis[8-(dimethylamino)-<i>N</i>,<i>N</i>-dimethylnaphthalen-1-aminium] bis(μ-4-hydroxybenzoato)bis(μ-4-oxidobenzoato)bis[aquacopper(II)] dioxane trisolvate monohydrate","","- C68 H84 Cu2 N4 O21 -","- C56 H60 Cu2 N4 O15 -","- C56 H60 Cu2 N4 O15 -","1","0.5","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.0693","0.064","","","0.1831","0.1894","","","","","","1.051","","","","has coordinates","292001","2024-05-23","01:50:30",""
"2312516","11.9851","0.0008","17.7472","0.0011","17.1294","0.001","90","","92.637","0.005","90","","3639.6","0.4","130","0.1","130","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[[tetrakis(μ-4-hydroxybenzoato)dicopper(II)]-μ-(4,4-bipyridine <i>N</i>,<i>N</i>'-dioxide)]","","- C38 H30 Cu2 N2 O15 -","- C38 H30 Cu2 N2 O15 -","- C152 H120 Cu8 N8 O60 -","4","0.5","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.0365","0.0341","","","0.096","0.0983","","","","","","1.054","","","","has coordinates","292001","2024-05-23","01:50:30",""
"2312517","17.5993","0.0003","16.4583","0.0002","19.7389","0.0002","90","","90","","90","","5717.46","0.13","99.99","0.1","99.99","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Tetrakis(μ-4-hydroxybenzoato)bis[(4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide)copper(II)] dioxane disolvate","","- C56 H52 Cu2 N4 O20 -","- C56 H52 Cu2 N4 O20 -","- C224 H208 Cu8 N16 O80 -","4","0.5","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.0568","0.0444","","","0.121","0.1294","","","","","","1.061","","","","has coordinates,has disorder","292001","2024-05-23","01:50:31",""
"2312518","19.4801","0.0002","13.0774","0.0002","34.5443","0.0005","90","","97.702","0.001","90","","8720.7","0.2","100","0.1","100","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","(μ-Acetato)(dioxane)tris(μ-4-hydroxybenzoato)dicopper(II) dioxane 3.5-solvate","","- C41 H54 Cu2 O20 -","- C31 H34 Cu2 O15 -","- C248 H272 Cu16 O120 -","8","1","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.0789","0.0649","","","0.1813","0.1913","","","","","","1.091","","","","has coordinates","292001","2024-05-23","01:50:31",""
"2312519","9.7404","0.0003","20.3001","0.0004","22.9088","0.0007","90","","118.494","0.004","90","","3981.1","0.2","99.99","0.1","99.99","0.1","","","","","","","","5","P 1 c 1","P -2yc","7","","Bis(μ-acetato)bis(μ-4-hydroxybenzoato)bis[(1,4-diazabicyclo[2.2.2]octane)\ copper(II)] dioxane decasolvate","","- C70 H120 Cu2 N4 O30 -","- C70 H120 Cu2 N4 O30 -","- C140 H240 Cu4 N8 O60 -","2","1","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.1096","0.0978","","","0.2704","0.2874","","","","","","1.208","","","","has coordinates,has disorder","292001","2024-05-23","01:50:32",""
"2312520","15.3994","0.0005","10.6592","0.0003","16.9261","0.0006","90","","110.424","0.004","90","","2603.68","0.16","130","0.1","130","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Aza-4-azoniabicyclo[2.2.2]octane 4-hydroxybenzoate","","- C13 H18 N2 O3 -","- C13 H18 N2 O3 -","- C104 H144 N16 O24 -","8","2","JX3083","Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin","Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.","Acta crystallographica. Section C, Structural chemistry","2024","80","6","","","10.1107/S2053229624004534","","x-ray","1.54184","CuKα","","0.0688","0.0441","","","0.1053","0.1201","","","","","","1.011","","","","has coordinates","292001","2024-05-23","01:50:38",""
"2312521","10.036","0.004","10.664","0.003","11.276","0.004","83.54","0.009","64.178","0.009","89.593","0.009","1078.2","0.7","100","2","100","2","","","","","","","","5","P -1","-P 1","2","Ethylene bis(triflate)","Ethane-1,2-diyl bis(trifluoromethanesulfonate)","","- C4 H4 F6 O6 S2 -","- C4 H4 F6 O6 S2 -","- C16 H16 F24 O24 S8 -","4","2","OJ3019","Pickl, Thomas; Zuber, Julian; Stephan, Johannes; Pöthig, Alexander","Crystal structure elucidation of a geminal and vicinal bis(trifluoromethanesulfonate) ester.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","278","283","10.1107/S2053229624005230","","x-ray","0.71073","MoKα","","0.0941","0.0658","","","0.149","0.1657","","","","","","1.073","","","","has coordinates","293983","2024-08-06","22:02:58",""
"2312522","8.9822","0.0012","4.9413","0.0006","10.94","0.0014","90","","102.406","0.005","90","","474.22","0.11","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","Methylene bis(triflate)","Methanediyl bis(trifluoromethanesulfonate)","","- C3 H2 F6 O6 S2 -","- C3 H2 F6 O6 S2 -","- C6 H4 F12 O12 S4 -","2","1","OJ3019","Pickl, Thomas; Zuber, Julian; Stephan, Johannes; Pöthig, Alexander","Crystal structure elucidation of a geminal and vicinal bis(trifluoromethanesulfonate) ester.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","278","283","10.1107/S2053229624005230","","x-ray","0.71073","MoKα","","0.0289","0.0271","","","0.069","0.0719","","","","","","1.054","","","","has coordinates","293983","2024-08-06","22:02:58",""
"2312523","6.316","0.0002","9.6925","0.0002","13.7463","0.0002","97.336","0.001","99.662","0.002","93.52","0.002","819.83","0.03","120","2","120","2","","","","","","","","4","P -1","-P 1","2","(±)-Pinenyllithium tetramethylethylenediamine","(Tetramethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')(η^3^-2,6,6-\ trimethylbicyclo[3.1.1]heptyl)lithium","","- C16 H31 Li N2 -","- C16 H31 Li N2 -","- C32 H62 Li2 N4 -","2","1","OJ3017","Erickson, Alexander N.; Haltiwanger, Curtis; Rahim, Masoumeh; Garner, Charles M.","Preferential crystallization of (±)-pinenyllithium·TMEDA.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","297","301","10.1107/S2053229624004662","","x-ray","1.54184","CuKα","","0.0402","0.0387","","","0.1062","0.1075","","","","","","1.089","","","","has coordinates,has Fobs","293981","2024-08-06","22:02:44",""
"2312524","9.9714","0.0004","9.8671","0.0003","11.1884","0.0004","90","","90","","90","","1100.81","0.07","101","2","101","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Ammonium 2-amminomalonate","Ammonium 2-azaniumylpropanedioate","","- C3 H8 N2 O4 -","- C3 H8 N2 O4 -","- C24 H64 N16 O32 -","8","1","WV3014","Hollenwäger, Dirk; Nitzer, Alexander; Bockmair, Valentin; Kornath, Andreas J.","The crystal structure of the ammonium salt of 2-aminomalonic acid.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","291","296","10.1107/S2053229624005576","","","0.71073","MoKα","","0.0404","0.0386","","","0.1113","0.1126","","","","","","1.203","","","","has coordinates","293982","2024-08-06","22:02:51",""
"2312525","6.8383","0.0002","7.2272","0.0002","9.7427","0.0002","82.921","0.001","76.809","0.001","82.043","0.001","462.18","0.02","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Bis(2-amino-3-methylpyridinium) fumarate dihydrate","Bis(2-amino-3-methylpyridin-1-ium) (2<i>E</i>)-but-2-enedioate dihydrate","","- C16 H24 N4 O6 -","- C16 H24 N4 O6 -","- C16 H24 N4 O6 -","1","0.5","EF3056","Balasubramanian, Hemalatha; Ashraf, Aarifa Muhammed; Karuppannan, Srikanth; Poomani, Kumaradhas","Synthesis and structural investigation of salts of 2-amino-3-methylpyridine with carboxylic acid derivatives: an experimental and theoretical study.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","302","310","10.1107/S2053229624005473","","x-ray","0.71073","MoKα","","0.0429","0.0406","","","0.1235","0.1267","","","","","","1.076","","","","has coordinates,has Fobs","293984","2024-08-06","22:03:06",""
"2312526","11.7399","0.0002","8.3731","0.0001","13.6779","0.0002","90","","106.782","0.001","90","","1287.27","0.03","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-Amino-3-methylpyridinium 5-chlorosalicylate","2-Amino-3-methylpyridin-1-ium 5-chloro-2-hydroxybenzoate","","- C13 H13 Cl N2 O3 -","- C13 H13 Cl N2 O3 -","- C52 H52 Cl4 N8 O12 -","4","1","EF3056","Balasubramanian, Hemalatha; Ashraf, Aarifa Muhammed; Karuppannan, Srikanth; Poomani, Kumaradhas","Synthesis and structural investigation of salts of 2-amino-3-methylpyridine with carboxylic acid derivatives: an experimental and theoretical study.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","302","310","10.1107/S2053229624005473","","x-ray","0.71073","MoKα","","0.0389","0.0353","","","0.1038","0.1067","","","","","","1.045","","","","has coordinates,has Fobs","293984","2024-08-06","22:03:06",""
"2312527","10.5442","0.0006","21.1741","0.0013","21.9326","0.0013","90","","97.528","0.005","90","","4854.6","0.5","298","2","298","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Carbonylhydrido(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>)bis(triphenylphosphane-κ<i>P</i>)ruthenium(II) hexafluoridophosphate","","- C49 H39 F6 N2 O P3 Ru -","- C49 H39 F6 N2 O P3 Ru -","- C196 H156 F24 N8 O4 P12 Ru4 -","4","1","YD3043","Wysocki, Waldemar; Kamecka, Anna; Karczmarzyk, Zbigniew","Synthesis and structural characterizations of three carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II) complexes with derivatives of 1,10-phenanthroline.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","319","330","10.1107/S2053229624005898","","","0.71073","MoKα","","0.1197","0.0596","","","0.1175","0.146","","","","","","1.022","","","","has coordinates,has Fobs","293980","2024-08-06","22:02:36",""
"2312528","11.7657","0.0015","14.1033","0.0016","14.9728","0.0016","94.141","0.009","97.381","0.01","111.957","0.011","2265.6","0.5","298","2","298","2","","","","","","","","7","P -1","-P 1","2","","Carbonylhydrido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>)bis(triphenylphosphane-κ<i>P</i>)ruthenium(II) hexafluoridophosphate","","- C51 H43 F6 N2 O P3 Ru -","- C51 H37 F6 N2 O P3 Ru -","- C102 H74 F12 N4 O2 P6 Ru2 -","2","1","YD3043","Wysocki, Waldemar; Kamecka, Anna; Karczmarzyk, Zbigniew","Synthesis and structural characterizations of three carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II) complexes with derivatives of 1,10-phenanthroline.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","319","330","10.1107/S2053229624005898","","","0.71073","MoKα","","0.132","0.0856","","","0.2088","0.2609","","","","","","0.991","","","","has coordinates,has disorder,has Fobs","293980","2024-08-06","22:02:36",""
"2312529","14.9624","0.0008","21.9572","0.0007","17.1148","0.0009","90","","109.266","0.006","90","","5307.9","0.5","298","2","298","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Carbonylhydrido(4,7-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>)bis(triphenylphosphane-κ<i>P</i>)ruthenium(II) hexafluoridophosphate","","- C51 H43 F6 N2 O P3 Ru -","- C51 H43 F6 N2 O P3 Ru -","- C204 H172 F24 N8 O4 P12 Ru4 -","4","1","YD3043","Wysocki, Waldemar; Kamecka, Anna; Karczmarzyk, Zbigniew","Synthesis and structural characterizations of three carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II) complexes with derivatives of 1,10-phenanthroline.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","319","330","10.1107/S2053229624005898","","","0.71073","MoKα","","0.0709","0.0473","","","0.1105","0.1253","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","293980","2024-08-06","22:02:36",""
"2312530","21.609","0.004","8.198","0.003","24.151","0.003","90","","100.17","0.013","90","","4211.1","1.8","220","2","220","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(μ-1,4,10,13-Tetrathia-7,16-diazacyclooctadecane)bis[iodidopalladium(II)] diiodide penta(diiodine)","","- C12 H26 I14 N2 Pd2 S4 -","- C12 H26 I14 N2 Pd2 S4 -","- C48 H104 I56 N8 Pd8 S16 -","4","0.5","VP3036","Blake, Alexander J.; Castellano, Carlo; Lippolis, Vito; Podda, Enrico; Schröder, Martin","Formation of extended polyiodides at large cation templates.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","311","318","10.1107/S2053229624004194","","","0.71073","MoKα","","0.0634","0.0506","","","0.1239","0.1361","","","","","","1.079","","","","has coordinates,has disorder","293985","2024-08-06","22:03:14",""
"2312531","13.831","0.002","14.82","0.002","20.266","0.003","90","","96.7","0.01","90","","4125.7","1","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","4,7,13,16,21,24-Hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane triiodide iodide hemipenta(diiodine) dichloromethane monosolvate","","- C19 H40 Cl2 I9 N2 O6 -","- C19 H40 Cl2 I9 N2 O6 -","- C76 H160 Cl8 I36 N8 O24 -","4","1","VP3036","Blake, Alexander J.; Castellano, Carlo; Lippolis, Vito; Podda, Enrico; Schröder, Martin","Formation of extended polyiodides at large cation templates.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","311","318","10.1107/S2053229624004194","","","0.71073","MoKα","","0.0621","0.0328","","","0.0757","0.0878","","","","","","1.003","","","","has coordinates","293985","2024-08-06","22:03:14",""
"2312532","4.7599","0.0001","14.3223","0.0005","16.6515","0.0005","90","","90.022","0.002","90","","1135.18","0.06","260","2","260","2","","","","","","","","4","P 1 21 1","P 2yb","4","Methyl β-chitobioside methanol monosolvate","Methyl 2-acetamido-2-deoxy-β-<i>D</i>-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-β-<i>D</i>-glucopyranoside methanol monosolvate","","- C18 H34 N2 O12 -","- C18 H34 N2 O12 -","- C36 H68 N4 O24 -","2","1","DG3055","Shit, Pradip; Tetrault, Timothy; Zhang, Wenhui; Yoon, Mi Kyung; Oliver, Allen G.; Serianni, Anthony S.","Conformational disorder in the crystal structure of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranoside (methyl β-chitobioside) methanol monosolvate.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","331","336","10.1107/S2053229624005199","","x-ray","1.54178","CuKα","","0.0316","0.0312","","","0.0796","0.0801","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","293986","2024-08-06","22:03:20",""
"2312536","7.7281","0.0003","16.8523","0.0006","18.0339","0.0007","90","","96.696","0.001","90","","2332.65","0.15","297","2","297","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Dicarbonyl[η^5^-1-(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese","","- C26 H22 Mn O2 P S -","- C26 H22 Mn O2 P S -","- C104 H88 Mn4 O8 P4 S4 -","4","1","QF3063","Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz","Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S205322962400603X","","","0.71073","MoKα","","0.0344","0.0276","","","0.0757","0.081","","","","","","1.051","","","","has coordinates","293324","2024-07-09","02:02:29",""
"2312537","16.5563","0.0007","16.2392","0.0007","19.3372","0.0009","90","","90","","90","","5199","0.4","108","2","108","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","Dicarbonyl[η^5^-2-bromo-1,3-bis(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese","","- C27 H23 Br Mn O2 P S2 -","- C27 H23 Br Mn O2 P S2 -","- C216 H184 Br8 Mn8 O16 P8 S16 -","8","1","QF3063","Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz","Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S205322962400603X","","","0.71073","MoKα","","0.0488","0.0348","","","0.0792","0.0878","","","","","","1.072","","","","has coordinates","293324","2024-07-09","02:02:29",""
"2312538","8.7717","0.0004","13.2135","0.0006","23.9428","0.0012","90","","92.884","0.002","90","","2771.6","0.2","108","2","108","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Dicarbonyl[η^5^-2-bromo-1,3,4-tris(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese","","- C28 H25 Br Mn O2 P S3 -","- C28 H25 Br Mn O2 P S3 -","- C112 H100 Br4 Mn4 O8 P4 S12 -","4","1","QF3063","Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz","Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S205322962400603X","","","0.71073","MoKα","","0.0448","0.0329","","","0.0671","0.0712","","","","","","1.104","","","","has coordinates,has disorder","293324","2024-07-09","02:02:29",""
"2312539","12.5274","0.0005","13.6748","0.0005","17.9841","0.0007","90","","107.934","0.001","90","","2931.2","0.2","107","2","107","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Dicarbonyl[η^5^-1,2,3,4,5-pentakis(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese","","- C30 H30 Mn O2 P S5 -","- C30 H30 Mn O2 P S5 -","- C120 H120 Mn4 O8 P4 S20 -","4","1","QF3063","Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz","Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S205322962400603X","","","0.71073","MoKα","","0.0408","0.03","","","0.0695","0.0757","","","","","","1.041","","","","has coordinates","293324","2024-07-09","02:02:30",""
"2312540","10.3309","0.0005","10.7727","0.0005","13.0821","0.0006","87.692","0.002","82.138","0.002","62.507","0.002","1278.93","0.11","108","","108","2","","","","","","","","7","P -1","-P 1","2","","Dicarbonyl[η^5^-1-bromo-2-(methylsulfanyl)cyclopentadienyl](triphenylphosphane-κ<i>P</i>)manganese cyclohexane 0.75-solvate","","- C56.5 H51 Br2 Mn2 O4 P2 S2 -","- C56.5 H51 Br2 Mn2 O4 P2 S2 -","- C56.5 H51 Br2 Mn2 O4 P2 S2 -","1","0.5","QF3063","Klein-Hessling, Christian; Blockhaus, Tobias; Sünkel, Karlheinz","Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C<sub>5</sub>H<sub>x</sub>Br<sub>y</sub>(SMe)<sub>z</sub>}(PPh<sub>3</sub>)(CO)<sub>2</sub>].","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S205322962400603X","","","0.71073","MoKα","","0.0765","0.0662","","","0.1635","0.1701","","","","","","1.031","","","","has coordinates,has disorder","293324","2024-07-09","02:02:30",""
"2312541","10.792","0.0002","18.713","0.0004","23.299","0.0005","90","","90","","90","","4705.25","0.17","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","Etoricoxib–benzoic acid (1/1)","5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine–\ benzoic acid","","- C25 H21 Cl N2 O4 S -","- C25 H21 Cl N2 O4 S -","- C200 H168 Cl8 N16 O32 S8 -","8","1","YP3237","Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing","Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006193","","","0.71073","MoKα","","0.1591","0.0681","","","0.1426","0.1922","","","","","","1.015","","","","has coordinates,has Fobs","293325","2024-07-09","02:03:10",""
"2312542","10.536","0.002","19.246","0.004","23.343","0.005","90","","90","","90","","4733.4","1.7","293","2","293","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","Etoricoxib–4-fluorobenzoic acid (1/1)","5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine–\ 4-fluorobenzoic acid","","- C25 H20 Cl F N2 O4 S -","- C25 H20 Cl F N2 O4 S -","- C200 H160 Cl8 F8 N16 O32 S8 -","8","1","YP3237","Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing","Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006193","","","0.71073","MoKα","","0.159","0.0733","","","0.1528","0.1909","","","","","","1.02","","","","has coordinates,has Fobs","293325","2024-07-09","02:03:19",""
"2312543","7.489","0.0015","8.302","0.0017","21.384","0.004","93.03","0.03","91.61","0.03","111.17","0.03","1236.5","0.5","293","2","293","2","","","","","","","","6","P -1","-P 1","2","Etoricoxib–4-nitrobenzoic acid (1/1)","5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine–4-nitrobenzoic acid (1/1)","","- C25 H20 Cl N3 O6 S -","- C25 H20 Cl N3 O6 S -","- C50 H40 Cl2 N6 O12 S2 -","2","1","YP3237","Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing","Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006193","","","0.71073","MoKα","","0.0865","0.0577","","","0.1381","0.158","","","","","","1.04","","","","has coordinates,has Fobs","293325","2024-07-09","02:03:21",""
"2312544","3.8047","0.0001","11.0101","0.0004","15.4968","0.0006","79.535","0.001","89.223","0.001","82.88","0.001","633.42","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(<i>E</i>)-<i>N</i>-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine; acetic acid","","- C14 H12 F2 N2 O2 -","- C14 H12 F2 N2 O2 -","- C28 H24 F4 N4 O4 -","2","1","DG3053","Sánchez-Pacheco, Addi Dana; Huerta, Eduardo H.; Espinosa-Camargo, Josué Benjamín; Rodríguez-Nájera, Evelyn Valeria; Martínez-Otero, Diego; Hernández-Ortega, Simón; Valdés-Martínez, Jesús","Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624005187","","","0.71073","MoKα","","0.0417","0.0375","","","0.106","0.1096","","","","","","1.06","","","","has coordinates","293326","2024-07-09","02:03:40",""
"2312545","13.0541","0.0007","13.4304","0.0007","13.1257","0.0007","90","","115.354","0.002","90","","2079.57","0.19","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione","","- C12 H9 N O5 -","- C12 H9 N O5 -","- C96 H72 N8 O40 -","8","2","VP3038","Palme, Paul R.; Goddard, Richard; Richter, Adrian; Imming, Peter; Seidel, Rüdiger W","3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006211","","","0.71073","Mo-Kα","","0.0468","0.0303","","","0.0665","0.0801","","","","","","1.1119","","","","has coordinates","293327","2024-07-09","02:04:00",""
"2312546","3.7001","0.0004","12.4583","0.0015","22.846","0.003","89.55","0.008","86.967","0.006","81.46","0.006","1040","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione","","- C12 H9 N O5 -","- C12 H9 N O5 -","- C48 H36 N4 O20 -","4","2","VP3038","Palme, Paul R.; Goddard, Richard; Richter, Adrian; Imming, Peter; Seidel, Rüdiger W","3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006211","","","0.71073","MoKα","","0.0903","0.0643","","","0.1551","0.1699","","","","","","1.036","","","","has coordinates","293327","2024-07-09","02:04:00",""
"2312547","15.3967","0.0001","30.6741","0.0002","16.0612","0.0001","90","","90.172","0.001","90","","7585.35","0.08","220","2","220","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Tetrabutylammonium aqua[<i>N</i>-(2,4,6-trimethylphenyl)oxamato]erbium(III)–dimethylsulfoxide–water (1/3/1.5)","","- C66 H106 Er N5 O17.5 S3 -","- C66 H106 Er N5 O17.524 S3 -","- C264 H424 Er4 N20 O70.096 S12 -","4","1","DG3058","Araujo Junior, Cleber R.; Oliveira, Willian X. C.; Pinheiro, Carlos B.; Pedroso, Emerson F.; Nunes, Wallace C.; Almeida, Adriele A de; Knobel, Marcelo; Julve, Miguel; Pereira, Cynthia L. M.","Crystal structure and cryomagnetic study of a mononuclear erbium(III) oxamate inclusion complex.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624005977","","","1.54184","CuKα","","0.0424","0.0372","","","0.0962","0.1005","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","293365","2024-07-11","01:50:07",""
"2312548","16.5337","0.0009","13.2578","0.0007","13.4575","0.0007","90","","90","","90","","2949.9","0.3","294","2","294","2","","","","","","","","7","P c a 21","P 2c -2ac","29","","<i>catena</i>-Poly[[[4-bromo-2-((<i>Z</i>)-{[2-(thiophen-2-yl)ethyl]imino}methyl)phenolato-κ^2^<i>N</i>,<i>O</i>]cobalt(III)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]","","- C27 H22 Br2 Co N3 O2 S3 -","- C27 H22 Br2 Co N3 O2 S3 -","- C108 H88 Br8 Co4 N12 O8 S12 -","4","1","VX3004","Mandal, Uttam; Rizzoli, Corrado; Chakraborty, Bikash; Bandyopadhyay, Debasis; Mandal, Santanu","A novel one-dimensional thiocyanate-bridged cobalt(III) complex: synthesis, crystal structure characterization and Hirshfeld surface analysis.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006375","","","0.71073","MoKα","","0.0358","0.0332","","","0.094","0.0956","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","293366","2024-07-11","01:50:33",""
"2312549","12.3786","0.0003","7.2189","0.0002","11.4969","0.0003","90","","90","","90","","1027.36","0.05","117","2","117","2","","","","","","","","4","P c a 21","P 2c -2ac","29","Sodium fluorogermanate dihydrogenfluoride","Sodium <i>trans</i>-pentafluorogermanate(IV) bis(hydrogen fluoride)","","- F7 Ge H2 Na -","- F7 Ge H2 Na -","- F56 Ge8 H16 Na8 -","8","2","YD3042","Bockmair, Valentin; Hoch, Constantin; Schusterbauer, Irina; Kornath, Andreas J.","Na[GeF<sub>5</sub>]·2HF: the first quarternary phase in the H-Na-Ge-F system.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006338","","","0.71073","MoKα","","0.018","0.0158","","","0.0401","0.0412","","","","","","1.063","","","","has coordinates","293367","2024-07-11","01:50:58",""
"2312550","9.2707","0.0004","15.2236","0.0006","20.0806","0.0008","90","","90","","90","","2834","0.2","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Isororidin A","","","- C29 H40 O9 -","- C29 H40 O9 -","- C116 H160 O36 -","4","1","UX3006","Asmaey, Mostafa A.; Kalofolias, Dimitris A.; Charavgi, Maria Despoina; Abdel-Rahim, Ismail R; Chrysina, Evangelia D.; Abatis, Dennis","Crystal structure of the cytotoxic macrocyclic trichothecene Isororidin A.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006144","","x-ray","1.54178","CuKα","","0.0422","0.0407","","","0.1079","0.1091","","","","","","1.066","","","","has coordinates","293368","2024-07-11","01:51:20",""
"2312551","9.302","0.003","15.412","0.006","20.191","0.008","90","","90","","90","","2894.6","1.9","293","2","293","2","","","","","","","Myrothesium verrucaria","3","P 21 21 21","P 2ac 2ab","19","","Isororidin A","","- C29 H40 O9 -","- C29 H40 O9 -","- C116 H160 O36 -","4","1","UX3006","Asmaey, Mostafa A.; Kalofolias, Dimitris A.; Charavgi, Maria Despoina; Abdel-Rahim, Ismail R; Chrysina, Evangelia D.; Abatis, Dennis","Crystal structure of the cytotoxic macrocyclic trichothecene Isororidin A.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006144","","","1.5418","CuKα","","0.0929","0.0856","","","0.2506","0.2653","","","","","","1.048","","","","has coordinates","293368","2024-07-11","01:51:22",""
"2312552","21.0944","0.0003","21.0944","0.0003","12.0785","0.0002","90","","90","","90","","5374.61","0.14","100","0.1","100","0.1","","","","","","","","6","I 41/a :2","-I 4ad","88","","Diaquatetrakis(methyldiphenylphosphine oxide)manganese(II) tetrachloridomanganate(II)","","- C52 H56 Cl4 Mn2 O6 P4 -","- C52 H56 Cl4 Mn2 O6 P4 -","- C208 H224 Cl16 Mn8 O24 P16 -","4","0.25","QF3064","Li, Jia Wei; Niu, Mengyuan; Feng, Wei; Dong, Wenke; Liu, Yanjie; Yang, Jingjing; Wang, Chunjie; Zhang, Hui; Song, Wei Wu","Synthesis, structure and red-light emission of a manganese halide directed by a methyldiphenylphosphine oxide complex.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006405","","x-ray","1.34135","GaKα","","0.0357","0.0308","","","0.081","0.0834","","","","","","1.051","","","","has coordinates,has Fobs","293405","2024-07-13","01:57:14",""
"2312553","8.7734","0.0004","7.0554","0.0003","19.7544","0.001","90","","90","","90","","1222.79","0.1","150","","150","","","","","","","","","4","P n m a","-P 2ac 2n","62","","4-Cyano-<i>N</i>-(4-cyanobenzyl)pyridinium bromide","","- C14 H10 Br N3 -","- C14 H10 Br N3 -","- C56 H40 Br4 N12 -","4","0.5","JX3084","Qin, Qiaoqi; Liu, Jiamin; Luan, Xinyu; Xu, Jianqiao; Jiang, Long","Crystal structure and Hirshfeld surface analysis of two iHOFs based on CH...NC hydrogen bonding.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624005850","","","1.34138","GaKα","","0.0375","0.0282","","","0.0652","0.0687","","","","","","1.088","","","","has coordinates,has Fobs","293406","2024-07-13","01:57:42",""
"2312554","23.8054","0.0012","23.8054","0.0012","7.3222","0.0004","90","","90","","90","","4149.5","0.4","150","","150","","","","","","","","","5","I 4/m","-I 4","87","","Bis[4-cyano-<i>N</i>-(4-cyanobenzyl)pyridinium] antimony(III) pentabromide","","- C28 H20 Br5 N6 Sb -","- C28 H20 Br4.975 N6 Sb -","- C112 H80 Br19.9 N24 Sb4 -","4","0.25","JX3084","Qin, Qiaoqi; Liu, Jiamin; Luan, Xinyu; Xu, Jianqiao; Jiang, Long","Crystal structure and Hirshfeld surface analysis of two iHOFs based on CH...NC hydrogen bonding.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624005850","","","1.34138","GaKα","","0.0745","0.073","","","0.2187","0.2203","","","","","","1.103","","","","has coordinates,has disorder,has Fobs","293406","2024-07-13","01:57:42",""
"2312555","9.5521","0.0003","13.9524","0.0004","9.9961","0.0003","90","","117.12","0.004","90","","1185.75","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Thiourea–pyrazine <i>N</i>-oxide (2/1)","","- C6 H12 N6 O S2 -","- C6 H12 N6 O S2 -","- C24 H48 N24 O4 S8 -","4","1","DG3054","Wzgarda-Raj, Kinga; Olszewski, Adrian; Palusiak, Marcin","The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006259","","x-ray","1.54184","CuKα","","0.0767","0.0703","","","0.2098","0.2172","","","","","","1.097","","","","has coordinates,has disorder,has Fobs","293486","2024-07-20","01:54:12",""
"2312556","25.5771","0.0009","11.7896","0.0004","13.6126","0.0005","90","","92.484","0.003","90","","4100.9","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Thiourea–phenazine (6/7)","","- C45 H40 N13 S3 -","- C45 H40 N13 S3 -","- C180 H160 N52 S12 -","4","1","DG3054","Wzgarda-Raj, Kinga; Olszewski, Adrian; Palusiak, Marcin","The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies.","Acta crystallographica. Section C, Structural chemistry","2024","80","8","","","10.1107/S2053229624006259","","","1.54184","CuKα","","0.0778","0.0693","","","0.203","0.2114","","","","","","1.08","","","","has coordinates,has Fobs","293486","2024-07-20","01:54:13",""
"2312557","5.89","0.07","5.99","0.11","12.22","0.08","90","","90","","90","","431","10","81","","81","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","<i>L</i>-Alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","EQ3017","Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria","TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","264","277","10.1107/S2053229624005357","","electron","0.0251","electron","","0.1907","0.1388","","","0.3712","0.4199","","","","","","1.1919","","","","has coordinates","293973","2024-08-06","21:33:14",""
"2312558","5.89","0.07","5.99","0.11","12.22","0.08","90","","90","","90","","431","10","81","","81","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","L-Alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","EQ3017","Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria","TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","264","277","10.1107/S2053229624005357","","electron","0.0251","electron","","0.1844","0.1313","","","0.3658","0.4138","","","","","","1.1725","","","","has coordinates","293973","2024-08-06","21:33:15",""
"2312559","5.11","0.1","11.81","0.1","5.44","0.08","90","","113.1","1.3","90","","302","8","81","","81","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","α-Glycine","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","EQ3017","Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria","TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","264","277","10.1107/S2053229624005357","","electron","0.0251","electron","","0.2027","0.1596","","","0.3578","0.3931","","","","","","1.1566","","","","has coordinates","293973","2024-08-06","21:33:15",""
"2312560","5.11","0.1","11.81","0.1","5.44","0.08","90","","113.1","1.3","90","","302","8","81","","81","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","α-Glycine","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","EQ3017","Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria","TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","264","277","10.1107/S2053229624005357","","electron","0.0251","electron","","0.1917","0.1471","","","0.3425","0.3792","","","","","","1.1116","","","","has coordinates","293973","2024-08-06","21:33:16",""
"2312561","5.596","0.003","5.596","0.003","4.7164","0.0017","90","","90","","90","","147.7","0.12","81","","81","","","","","","","","","4","P -4 21 m","P -4 2ab","113","","Urea","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","EQ3017","Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria","TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","264","277","10.1107/S2053229624005357","","electron","0.0251","electron","","0.1917","0.1756","","","0.3856","0.4002","","","","","","1.389","","","","has coordinates","293973","2024-08-06","21:33:16",""
"2312562","5.596","0.003","5.596","0.003","4.7164","0.0017","90","","90","","90","","147.7","0.12","81","","81","","","","","","","","","4","P -4 21 m","P -4 2ab","113","","Urea","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","EQ3017","Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria","TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 7","264","277","10.1107/S2053229624005357","","electron","0.0251","electron","","0.1801","0.1628","","","0.3709","0.3866","","","","","","1.3349","","","","has coordinates","293973","2024-08-06","21:33:16",""
"2312563","25.562","0.002","17.0373","0.0015","14.8998","0.0012","90","","112.112","0.003","90","","6011.7","0.9","100","2","100","2","","","","","","","see text","6","C 1 2/c 1","-C 2yc","15","","μ-Cyanido-κ^2^<i>C</i>:<i>N</i>-bis[(acetonitrile-κ<i>N</i>)[3,3'-bis(pyridin-2-yl)-1,1'-(methylidene)bis(benzimidazol-2-ylidene)]iron(II) tris(hexafluorophosphate),","","- C55 H42 F18 Fe2 N15 P3 -","- C55 H42 F18 Fe2 N15 P3 -","- C220 H168 F72 Fe8 N60 P12 -","4","0.5","JX3087","Schlachta, Tim P.; Sauer, Michael J.; Richter, Leon F.; Kühn, Fritz E","Formation of a diiron-(μ-η<sup>1</sup>:η<sup>1</sup>-CN) complex from acetonitrile solution.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007058","","x-ray","0.71073","MoKα","","0.0389","0.0311","","","0.0781","0.0829","","","","","","1.109","","","","has coordinates,has disorder","294064","2024-08-09","01:45:14",""
"2312564","7.7936","0.0001","18.3639","0.0002","16.3922","0.0001","90","","102.245","0.001","90","","2292.69","0.04","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>N</i>-(1-Hydroxyethylidene)anilinium chloride–<i>N</i>-phenylacetamide (1/1)","","- C16 H19 Cl N2 O2 -","- C16 H19 Cl N2 O2 -","- C96 H114 Cl6 N12 O12 -","6","1.5","EF3058","Jaconelli, Harry S.; Kennedy, Alan R.","Salt forms of amides: protonation of acetanilide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007332","","","1.54184","CuKα","","0.0332","0.0308","","","0.0862","0.0882","","","","","","1.041","","","","has coordinates,has disorder","294065","2024-08-09","01:46:29",""
"2312565","7.8794","0.0002","9.7748","0.0003","16.272","0.0004","104.385","0.003","98.342","0.002","96.386","0.002","1186.86","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","<i>N</i>-(1-Hydroxyethylidene)anilinium bromide–<i>N</i>-phenylacetamide (1/1)","","- C16 H19 Br N2 O2 -","- C16 H19 Br N2 O2 -","- C48 H57 Br3 N6 O6 -","3","1.5","EF3058","Jaconelli, Harry S.; Kennedy, Alan R.","Salt forms of amides: protonation of acetanilide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007332","","","1.54184","CuKα","","0.0614","0.0544","","","0.1558","0.1642","","","","","","1.114","","","","has coordinates,has disorder","294065","2024-08-09","01:46:31",""
"2312566","7.3766","0.0002","8.8131","0.0003","9.3226","0.0002","113.612","0.002","103.144","0.002","104.263","0.003","500.61","0.03","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","<i>N</i>-(1-Hydroxyethylidene)anilinium triiodide–<i>N</i>-phenylacetamide (1/1)","","- C16 H19 I3 N2 O2 -","- C16 H19 I3 N2 O2 -","- C16 H19 I3 N2 O2 -","1","0.5","EF3058","Jaconelli, Harry S.; Kennedy, Alan R.","Salt forms of amides: protonation of acetanilide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007332","","","1.54184","CuKα","","0.0381","0.0375","","","0.1061","0.1071","","","","","","1.103","","","","has coordinates,has disorder","294065","2024-08-09","01:46:32",""
"2312567","7.107","0.0001","9.5381","0.0001","13.3592","0.0001","98.765","0.001","98.034","0.001","105.977","0.001","844.555","0.017","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","<i>N</i>-(1-Hydroxyethylidene)anilinium tetrafluoroborate–<i>N</i>-phenylacetamide (1/1)","","- C16 H19 B F4 N2 O2 -","- C16 H19 B F4 N2 O2 -","- C32 H38 B2 F8 N4 O4 -","2","1","EF3058","Jaconelli, Harry S.; Kennedy, Alan R.","Salt forms of amides: protonation of acetanilide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007332","","","1.54184","CuKα","","0.0365","0.0361","","","0.0991","0.0994","","","","","","1.038","","","","has coordinates","294065","2024-08-09","01:46:34",""
"2312568","5.8956","0.0001","18.6224","0.0004","19.9632","0.0004","90","","91.97","0.002","90","","2190.47","0.07","100","2","100","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","<i>N</i>-(1-Hydroxyethylidene)anilinium diiodobromide–\ <i>N</i>-phenylacetamide–diiodine (2/2/1)","","- C16 H19 Br0.93 I3.07 N2 O2 -","- C16 H19 Br0.931 I3.069 N2 O2 -","- C64 H76 Br3.724 I12.276 N8 O8 -","4","1","EF3058","Jaconelli, Harry S.; Kennedy, Alan R.","Salt forms of amides: protonation of acetanilide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007332","","","1.54184","CuKα","","0.0564","0.0516","","","0.1466","0.1508","","","","","","1.077","","","","has coordinates,has disorder","294065","2024-08-09","01:46:36",""
"2312569","5.3263","0.0002","7.3743","0.0004","9.3688","0.0004","109.863","0.004","104.606","0.004","93.344","0.004","330.69","0.03","298.15","","298.15","","","","","","","","","4","P -1","-P 1","2","","Tetraaquabis(3-carboxypropionato)manganese(II)","","- C8 H14 Mn O12 -","- C8 H14 Mn O12 -","- C8 H14 Mn O12 -","1","0.5","DG3057","Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007125","","x-ray","0.71073","MoKα","","0.027","0.0221","","","0.0419","0.044","","","","","","1.1693","","","","has coordinates,has Fobs","294066","2024-08-09","01:47:07",""
"2312570","5.2222","0.0002","7.3322","0.0002","9.2293","0.0003","109.125","0.003","104.376","0.003","93.224","0.003","319.76","0.02","298.15","","298.15","","","","","","","","","4","P -1","-P 1","2","","Tetraaquabis(3-carboxypropionato)cobalt(II)","","- C8 H14 Co O12 -","- C8 H14 Co O12 -","- C8 H14 Co O12 -","1","0.5","DG3057","Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007125","","x-ray","0.71073","MoKα","","0.0194","0.0179","","","0.0385","0.0393","","","","","","1.127","","","","has coordinates,has Fobs","294066","2024-08-09","01:47:08",""
"2312571","5.178","0.0002","7.3254","0.0002","9.1449","0.0004","108.423","0.003","104.583","0.003","92.929","0.003","315.25","0.02","298.15","","298.15","","","","","","","","","4","P -1","-P 1","2","","Tetraaquabis(3-carboxypropionato)nickel(II)","","- C8 H14 Ni O12 -","- C8 H14 Ni O12 -","- C8 H14 Ni O12 -","1","0.5","DG3057","Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007125","","x-ray","0.71073","MoKα","","0.0209","0.0194","","","0.0429","0.0438","","","","","","1.1641","","","","has coordinates,has Fobs","294066","2024-08-09","01:47:08",""
"2312572","5.2307","0.0002","7.3259","0.0003","9.2246","0.0003","108.753","0.003","104.626","0.003","93.202","0.003","320.23","0.02","298.15","","298.15","","","","","","","","","4","P -1","-P 1","2","","Tetraaquabis(3-carboxypropionato)zinc(II)","","- C8 H14 O12 Zn -","- C8 H14 O12 Zn -","- C8 H14 O12 Zn -","1","0.5","DG3057","Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007125","","x-ray","0.71073","MoKα","","0.0205","0.019","","","0.0445","0.0454","","","","","","1.2217","","","","has coordinates,has Fobs","294066","2024-08-09","01:47:08",""
"2312573","14.4614","0.0002","14.1299","0.0002","10.1503","0.0002","90","","90","","90","","2074.09","0.06","299.14","0.1","299.14","0.1","","","","","","","","6","P n m a","-P 2ac 2n","62","","Aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) dibromide","","- C18 H14 Br2 N6 O Zn -","- C18 H14 Br2 N6 O Zn -","- C72 H56 Br8 N24 O4 Zn4 -","4","0.5","ZO3049","Dailey, Maegan; Jackson, Eric W.; Ramadhar, Timothy R.","Crystal structures, phase transition, and Hirshfeld surface analyses of the bromide and chloride congeners of aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) halide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S205322962400737X","","x-ray","1.54184","CuKα","","0.0379","0.0318","","","0.0839","0.0939","","","","","","1.083","","","","has coordinates,has Fobs","294093","2024-08-13","01:58:10",""
"2312574","9.9449","0.0003","14.1246","0.0004","14.3921","0.0004","90","","93.216","0.002","90","","2018.44","0.1","100.01","0.1","100.01","0.1","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","Aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) dibromide","","- C18 H14 Br2 N6 O Zn -","- C18 H14 Br2 N6 O Zn -","- C72 H56 Br8 N24 O4 Zn4 -","4","1","ZO3049","Dailey, Maegan; Jackson, Eric W.; Ramadhar, Timothy R.","Crystal structures, phase transition, and Hirshfeld surface analyses of the bromide and chloride congeners of aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) halide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S205322962400737X","","x-ray","1.54184","CuKα","","0.0873","0.0748","","","0.236","0.249","","","","","","1.066","","","","has coordinates,has Fobs","294093","2024-08-13","01:58:11",""
"2312575","14.1507","0.0005","14.0162","0.0005","9.8624","0.0005","90","","90","","90","","1956.1","0.14","100","0.1","100","0.1","","","","","","","","6","P n m a","-P 2ac 2n","62","","Aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) dichloride","","- C18 H14 Cl2 N6 O Zn -","- C18 H14 Cl2 N6 O Zn -","- C72 H56 Cl8 N24 O4 Zn4 -","4","0.5","ZO3049","Dailey, Maegan; Jackson, Eric W.; Ramadhar, Timothy R.","Crystal structures, phase transition, and Hirshfeld surface analyses of the bromide and chloride congeners of aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) halide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S205322962400737X","","x-ray","1.54184","CuKα","","0.082","0.0738","","","0.2117","0.2197","","","","","","1.111","","","","has coordinates,has Fobs","294093","2024-08-13","01:58:11",""
"2312576","8.168","0.0003","9.129","0.0004","9.8118","0.0003","103.727","0.003","107.165","0.003","112.18","0.004","594.91","0.05","99.9","0.7","99.9","0.7","","","","","","","","5","P -1","-P 1","2","","4-(Dimethylamino)pyridine–1,2,4,5-tetrachloro-3,6-diiodobenzene (2/1)","","- C20 H20 Cl4 I2 N4 -","- C20 H20 Cl4 I2 N4 -","- C20 H20 Cl4 I2 N4 -","1","0.5","VP3039","Bosch, Eric; Bowling, Nathan P.","Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S205322962400771X","","x-ray","1.54184","CuKα","","0.0386","0.0378","","","0.1055","0.1067","","","","","","1.0238","","","","has coordinates,has Fobs","294106","2024-08-14","01:52:58",""
"2312577","8.3361","0.0002","9.3089","0.0003","9.8204","0.0002","102.484","0.002","108.399","0.002","113.064","0.002","612.84","0.04","100","0.5","100","0.5","","","","","","","","5","P -1","-P 1","2","","4-(Dimethylamino)pyridine–1,2,4,5-tetrabromo-3,6-diiodobenzene (2/1)","","- C20 H20 Br4 I2 N4 -","- C20 H20 Br4 I2 N4 -","- C20 H20 Br4 I2 N4 -","1","0.5","VP3039","Bosch, Eric; Bowling, Nathan P.","Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S205322962400771X","","x-ray","1.54184","CuKα","","0.0393","0.0392","","","0.1102","0.1104","","","","","","1.0305","","","","has coordinates,has Fobs","294106","2024-08-14","01:52:59",""
"2312578","7.3898","0.0001","16.212","0.0002","9.4236","0.0001","90","","106.304","0.002","90","","1083.58","0.03","100.01","0.15","100.01","0.15","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","4-(Dimethylamino)pyridine–1-bromo-4-iodo-2,3,5,6-tetrafluorobenzene (2/1)","","- C20 H20 Br F4 I N4 -","- C20 H20 Br F4 I N4 -","- C40 H40 Br2 F8 I2 N8 -","2","0.5","VP3039","Bosch, Eric; Bowling, Nathan P.","Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S205322962400771X","","x-ray","1.54184","CuKα","","0.0348","0.0341","","","0.0797","0.08","","","","","","0.9978","","","","has coordinates,has disorder,has Fobs","294106","2024-08-14","01:52:59",""
"2312579","9.6158","0.0004","9.7518","0.0004","14.8423","0.0007","74.473","0.004","85.82","0.004","61.476","0.004","1175.73","0.1","99.9","0.4","99.9","0.4","","","","","","","","6","P -1","-P 1","2","","4-(Dimethylamino)pyridine–1,2-dibromo-4,5-difluoro-3,6-diiodobenzene (2/1)","","- C20 H20 Br2 F2 I2 N4 -","- C20 H20 Br2 F2 I2 N4 -","- C40 H40 Br4 F4 I4 N8 -","2","1","VP3039","Bosch, Eric; Bowling, Nathan P.","Role of secondary interactions in a series of 2:1 halogen-bonded cocrystals formed between 4-(dimethylamino)pyridine and ditopic halogen-bond donors.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S205322962400771X","","x-ray","1.54184","CuKα","","0.051","0.0494","","","0.1395","0.1417","","","","","","1.0304","","","","has coordinates,has Fobs","294106","2024-08-14","01:53:00",""
"2312580","14.05","0.004","10.701","0.003","18.692","0.005","90","","108.45","0.003","90","","2665.9","1.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Chloridotris(hexafluoroisopropoxido-κ<i>O</i>)bis(tetrahydrofuran-κ<i>O</i>)titanium(IV)","","- C17 H19 Cl F18 O5 Ti -","- C17 H19 Cl F18 O5 Ti -","- C68 H76 Cl4 F72 O20 Ti4 -","4","1","","Van Der Sluys, William G.","Concerning the structures of Lewis base adducts of titanium(IV) hexafluoroisopropoxide.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624006843","","","0.71073","MoKα","","0.0551","0.042","","","0.1162","0.1229","","","","","","0.984","","","","has coordinates","294107","2024-08-14","01:53:20",""
"2312581","8.7659","0.0002","12.9796","0.0003","19.1759","0.0005","90","","91.632","0.002","90","","2180.91","0.09","100","0.1","100","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Tris(hexafluoroacetylacetonato)iron(III)","Tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato)iron(III)","","- C15 H3 F18 Fe O6 -","- C15 H3 F18 Fe O6 -","- C60 H12 F72 Fe4 O24 -","4","1","VX3007","Chang, Joyce; Defeo, Julianna N.; Wei, Zheng; Dikarev, Evgeny V.","Two polymorph modifications of tris(hexafluoroacetylacetonato)iron(III) revealed: is that common for other trivalent metals?","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007575","","","0.71073","MoKα","","0.0368","0.032","","","0.078","0.0801","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","294174","2024-08-20","01:46:24",""
"2312582","18.1141","0.0004","18.1141","0.0004","11.7136","0.0003","90","","90","","120","","3328.55","0.13","100","2","100","2","","","","","","","","5","P -3","-P 3","147","Tris(hexafluoroacetylacetonato)iron(III)","Tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato)iron(III)","","- C15 H3 F18 Fe O6 -","- C15 H3 F18 Fe O6 -","- C90 H18 F108 Fe6 O36 -","6","1","VX3007","Chang, Joyce; Defeo, Julianna N.; Wei, Zheng; Dikarev, Evgeny V.","Two polymorph modifications of tris(hexafluoroacetylacetonato)iron(III) revealed: is that common for other trivalent metals?","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007575","","","0.41329","synchrotron","","0.0347","0.0324","","","0.082","0.0838","","","","","","1.094","","","","has coordinates,has disorder,has Fobs","294174","2024-08-20","01:46:25",""
"2312583","13.766","0.003","20.162","0.004","30.654","0.006","90","","90","","90","","8508","3","298","","298","","","","","","","","","6","C c c a :2","-C 2a 2ac","68","","Tetrakis(2,2'-biimidazole)-1κ^4^<i>N</i>,<i>N</i>';3κ^4^<i>N</i>,<i>N</i>'-di-μ-chlorido-1:2κ^2^<i>Cl</i>:<i>Cl</i>;2:3κ^2^<i>Cl</i>:<i>Cl</i>-dimalonato-2κ^4^<i>O</i>,<i>O</i>'-tricopper(II) pentahydrate","","- C30 H38 Cl2 Cu3 N16 O13 -","- C30 H28 Cl2 Cu3 N16 O8 -","- C240 H224 Cl16 Cu24 N128 O64 -","8","0.5","OJ3021","Atencio, Reinaldo; Linares, Marciel M.; González, Teresa; Briceño, Alexander","Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007897","","x-ray","0.71073","MoKα","","0.0715","0.0513","","","0.1395","0.1537","","","","","","1.04","","","","has coordinates,has Fobs","294175","2024-08-20","01:47:35",""
"2312584","7.0587","0.0004","20.3107","0.0012","18.9523","0.001","90","","91.77","0.004","90","","2715.8","0.3","298","0.3","298.3","0.3","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Aqua(2,2'-biimidazole-κ^2^<i>N</i>,<i>N</i>')(malonato-κ^2^<i>O</i>,<i>O</i>')copper(II) dihydrate","","- C9 H14 Cu N4 O7 -","- C9 H10 Cu N4 O5 -","- C72 H80 Cu8 N32 O40 -","8","2","OJ3021","Atencio, Reinaldo; Linares, Marciel M.; González, Teresa; Briceño, Alexander","Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007897","","x-ray","0.71073","MoKα","","0.0704","0.0397","","","0.0907","0.1079","","","","","","1.038","","","","has coordinates,has Fobs","294175","2024-08-20","01:47:36",""
"2312585","17.9569","0.0011","15.2466","0.0006","16.6781","0.001","90","","95.296","0.005","90","","4546.7","0.4","298","0.3","298","0.3","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis[aquabis(2,2'-biimidazole-κ^2^<i>N</i>,<i>N</i>')copper(II)] bis(malonato-κ^2^<i>O</i>,<i>O</i>')bis(perchlorato-κ<i>O</i>)copper(II) 2.2-hydrate","","- C30 H32.4 Cl2 Cu3 N16 O20.2 -","- C30 H32 Cl2 Cu3 N16 O20 -","- C120 H128 Cl8 Cu12 N64 O80 -","4","0.5","OJ3021","Atencio, Reinaldo; Linares, Marciel M.; González, Teresa; Briceño, Alexander","Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007897","","x-ray","0.71073","MoKα","","0.1057","0.0699","","","0.177","0.2043","","","","","","1.081","","","","has coordinates,has disorder,has Fobs","294175","2024-08-20","01:47:36",""
"2312586","7.7912","0.0006","12.5972","0.001","32.481","0.003","90","","96.802","0.002","90","","3165.5","0.5","298","0.3","298","0.3","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis(2,2'-biimidazole-κ^2^<i>N</i>,<i>N</i>')copper(II) bis[bis(2,2'-biimidazole-κ^2^<i>N</i>,<i>N</i>')(2-carboxyacetato-κ<i>O</i>^2^)(malonato-κ<i>O</i>)copper(II)] 13-hydrate","","- C48 H72 Cu3 N24 O29 -","- C48 H46 Cu3 N24 O16 -","- C96 H92 Cu6 N48 O32 -","2","0.5","OJ3021","Atencio, Reinaldo; Linares, Marciel M.; González, Teresa; Briceño, Alexander","Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007897","","","0.7107","MoKα","","0.1565","0.0699","","","0.1409","0.1794","","","","","","1.007","","","","has coordinates,has Fobs","294175","2024-08-20","01:47:37",""
"2312587","30.0416","0.0009","9.7018","0.0001","24.0984","0.0007","90","","129.744","0.005","90","","5400.6","0.5","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2,2,4-Trimethyl-8,9-bis(4-methylbenzenesulfonamido)-2,3-dihydro-5<i>H</i>-1,5-benzodiazepine","","- C26 H30 N4 O4 S2 -","- C26 H30 N4 O4 S2 -","- C208 H240 N32 O32 S16 -","8","1","EF3057","Dival, Bruno; Pitinato, Leonardo; Develly, Letícia; Oliveira, Willian X. C.","Crystal structures of two unexpected products of vicinal diamines left to crystallize in acetone.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007320","","","1.54184","CuKα","","0.0533","0.0425","","","0.1176","0.1262","","","","","","1.067","","","","has coordinates,has Fobs","294212","2024-08-24","02:18:58",""
"2312588","12.0993","0.0002","13.4307","0.0002","17.3586","0.0003","90","","103.667","0.002","90","","2740.94","0.08","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2,2,4-Trimethyl-8,9-bis(4-methylbenzenesulfonamido)-2,3-dihydro-5<i>H</i>-1,5-benzodiazepin-1-ium chloride 0.3-hydrate","","- C26 H31.6 Cl N4 O4.3 S2 -","- C26 H31.6 Cl N4 O4.3 S2 -","- C104 H126.4 Cl4 N16 O17.2 S8 -","4","1","EF3057","Dival, Bruno; Pitinato, Leonardo; Develly, Letícia; Oliveira, Willian X. C.","Crystal structures of two unexpected products of vicinal diamines left to crystallize in acetone.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007320","","","1.54184","CuKα","","0.0488","0.0407","","","0.1146","0.1212","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","294212","2024-08-24","02:18:59",""
"2312589","11.6292","0.0009","22.6611","0.0017","22.3631","0.0017","90","","93.857","0.001","90","","5880","0.8","100","","100.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Bis(dimethylammonium) tris(μ-5-phenyltetrazolato-κ^2^<i>N</i>^2^:<i>N</i>^3^)bis[bis(dimethylamido)(5-phenyltetrazolato-κ<i>N</i>^2^)titanium] benzene 1.45-solvate","","- C45 H57 N25 Ti2 -","- C45 H57 N25 Ti2 -","- C180 H228 N100 Ti8 -","4","1","EF3059","Bikzhanova, Galina A.; Guzei, Ilia A.","Coordination variety of phenyltetrazolato and dimethylamido ligands in dimeric Ti, Zr, and Ta complexes.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007411","","","0.71073","MoKα","","0.0668","0.0496","","","0.1367","0.1415","","","","","","1.087","","","","has coordinates,has disorder","294213","2024-08-24","02:19:51",""
"2312590","13.9631","0.0005","16.7619","0.0006","27.3054","0.0009","86.902","0.001","81.154","0.001","89.969","0.001","6305.3","0.4","100","","100","","","","","","","","","5","P -1","-P 1","2","","Bis(dimethylamido)-1κ<i>N</i>,2κ<i>N</i>-bis(dimethylamine)-1κ<i>N</i>,2κ<i>N</i>-tris(μ-5-phenyltetrazolato-1:2κ^2^<i>N</i>^2^:<i>N</i>^3^)tris(5-phenyltetrazolato)-1κ^2^<i>N</i>^2^;2κ^2^<i>N</i>^2^,<i>N</i>^3^- dizirconium(III)]–benzene–dichloromethane (1/1.12/0.38)","","- C57.09 H63.47 Cl0.76 N28 Zr2 -","- C57.0925 H63.474 Cl0.763 N28 Zr2 -","- C228.37 H253.896 Cl3.052 N112 Zr8 -","4","2","EF3059","Bikzhanova, Galina A.; Guzei, Ilia A.","Coordination variety of phenyltetrazolato and dimethylamido ligands in dimeric Ti, Zr, and Ta complexes.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007411","","","0.71073","MoKα","","0.052","0.0386","","","0.0958","0.1026","","","","","","1.009","","","","has coordinates,has disorder","294213","2024-08-24","02:19:53",""
"2312591","22.5131","0.0008","25.5101","0.0009","26.7165","0.0009","90","","101.383","0.0004","90","","15041.8","0.9","105","","105.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","μ-Oxido-bis(μ-5-phenyltetrazolato-κ^2^<i>N</i>^2^:<i>N</i>^3^)\ bis[(dimethylamido)tris(5-phenyltetrazolato-κ<i>N</i>^2^)tantalum(V)] toluene 0.25-solvate","","- C65.75 H70 N36 O Ta2 -","- C65.75 H70 N36 O Ta2 -","- C526 H560 N288 O8 Ta16 -","8","2","EF3059","Bikzhanova, Galina A.; Guzei, Ilia A.","Coordination variety of phenyltetrazolato and dimethylamido ligands in dimeric Ti, Zr, and Ta complexes.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007411","","","0.71073","MoKα","","0.0371","0.027","","","0.0634","0.0681","","","","","","1.089","","","","has coordinates,has disorder","294213","2024-08-24","02:19:54",""
"2312592","8.1778","0.0001","12.3323","0.0001","15.9879","0.0002","69.166","0.001","77.689","0.001","88.572","0.001","1470.03","0.03","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","(Acetato-κ<i>O</i>)(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) acetate hexahydrate","","- C26 H34 Cu N4 O10 -","- C26 H34 Cu N4 O10 -","- C52 H68 Cu2 N8 O20 -","2","1","ZO3050","Guimaraes, Samuel P.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","Coordination structure and intermolecular interactions in copper(II) acetate complexes with 1,10-phenanthroline and 2,2'-bipyridine.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007617","","","1.54184","CuKα","","0.0425","0.0403","","","0.132","0.1353","","","","","","0.857","","","","has coordinates,has disorder,has Fobs","294214","2024-08-24","02:20:26",""
"2312593","11.0826","0.0018","11.184","0.0019","12.188","0.0018","86.537","0.001","69.82","0.001","83.261","0.001","1407.8","0.4","150","2","293","2","","","","","","","","5","P -1","-P 1","2","","(Acetato-κ<i>O</i>)bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II) acetate–acetic acid–water (1/1/3)","","- C26 H32 Cu N4 O9 -","- C26 H32 Cu N4 O9 -","- C52 H64 Cu2 N8 O18 -","2","1","ZO3050","Guimaraes, Samuel P.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.","Coordination structure and intermolecular interactions in copper(II) acetate complexes with 1,10-phenanthroline and 2,2'-bipyridine.","Acta crystallographica. Section C, Structural chemistry","2024","80","9","","","10.1107/S2053229624007617","","","0.71073","MoKα","","0.0363","0.0296","","","0.079","0.0815","","","","","","1.053","","","","has coordinates,has Fobs","294214","2024-08-24","02:20:27",""
"2312596","7.3856","0.0002","8.408","0.0002","14.5603","0.0004","75.415","0.001","76.628","0.001","68.377","0.001","803.76","0.04","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaqua[μ~5~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)diacetato]barium(II)]","","- C14 H10 Ba N2 O10 -","- C14 H10 Ba N2 O10 -","- C28 H20 Ba2 N4 O20 -","2","1","YD3048","Ding, Xin Yu; Yu, Hai Yan; Zhang, Hong Tao; Wang, Xiao Long","A new three-dimensional barium(II) coordination polymer constructed from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structure, Hirshfeld surface analysis and properties.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008544","","","0.71073","MoKα","","0.0205","0.0177","","","0.0402","0.0414","","","","","","1.064","","","","has coordinates,has Fobs","294356","2024-09-04","02:01:17",""
"2312597","4.9317","0.0015","5.441","0.002","14.014","0.005","84.255","0.01","88.521","0.009","87.532","0.009","373.7","0.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaqua[μ~4~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)diacetato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']cadmium(II)]","","- C14 H10 Cd N2 O10 -","- C14 H10 Cd N2 O10 -","- C14 H10 Cd N2 O10 -","1","0.5","OP3031","Zhang, Zheng; Zhao, Lei; Yu, Hai Yan; Zhang, Hong Tao","2D coordination polymers of cadmium(II) and zinc(II) derived from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structures, spectroscopic properties and influence of metal-ion size.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008003","","","0.71073","MoKα","","0.0319","0.0301","","","0.0734","0.0745","","","","","","1.07","","","","has coordinates,has Fobs","294357","2024-09-04","02:01:46",""
"2312598","10.768","0.0012","5.0511","0.0005","29.334","0.003","90","","94.409","0.002","90","","1590.8","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[tetraaqua[μ~4~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)diacetato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] [μ~2~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)diacetato-κ^2^<i>O</i>:<i>O</i>']dizinc(II)] dihydrate]","","- C14 H12 N2 O11 Zn -","- C14 H12 N2 O11 Zn -","- C56 H48 N8 O44 Zn4 -","4","1","OP3031","Zhang, Zheng; Zhao, Lei; Yu, Hai Yan; Zhang, Hong Tao","2D coordination polymers of cadmium(II) and zinc(II) derived from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structures, spectroscopic properties and influence of metal-ion size.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008003","","","0.71073","MoKα","","0.0748","0.0433","","","0.1008","0.1152","","","","","","1.014","","","","has coordinates,has Fobs","294357","2024-09-04","02:01:48",""
"2312599","12.0315","0.001","14.8174","0.0013","10.3002","0.0008","90","","90","","90","","1836.3","0.3","150","2","150","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","Chlorido(subphthalocyaninato)boron","","- C24 H12 B Cl N6 -","- C24 H12 B Cl N6 -","- C96 H48 B4 Cl4 N24 -","4","0.5","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.0444","0.0354","","","0.0883","0.0965","","","","","","1.062","","","","has coordinates","294359","2024-09-04","02:05:01",""
"2312600","12.001","0.0006","15.0617","0.0008","10.3879","0.0005","90","","90","","90","","1877.67","0.16","150","2","150","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","Bromido(subphthalocyaninato)boron","","- C24 H12 B Br N6 -","- C24 H12 B Br N6 -","- C96 H48 B4 Br4 N24 -","4","0.5","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","0.71073","MoKα","","0.0262","0.0211","","","0.0546","0.0569","","","","","","1.093","","","","has coordinates","294359","2024-09-04","02:05:04",""
"2312601","12.3162","0.0011","15.2325","0.0019","10.4151","0.001","90","","90","","90","","1953.9","0.4","150","2","150","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","(Methanolato)(subphthalocyaninato)boron","","- C25 H15 B N6 O -","- C25 H15 B N6 O -","- C100 H60 B4 N24 O4 -","4","0.5","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.0374","0.0321","","","0.0749","0.0778","","","","","","1.078","","","","has coordinates","294359","2024-09-04","02:05:05",""
"2312602","9.0313","0.0014","14.22","0.002","16.474","0.002","90","","102.667","0.004","90","","2064.2","0.5","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(Ethanolato)(subphthalocyaninato)boron","","- C26 H17 B N6 O -","- C26 H17 B N6 O -","- C104 H68 B4 N24 O4 -","4","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","0.71073","MoKα","","0.082","0.0466","","","0.0871","0.0978","","","","","","1.037","","","","has coordinates","294359","2024-09-04","02:05:05",""
"2312603","9.0304","0.0005","14.2423","0.0008","16.4452","0.0009","90","","102.476","0.003","90","","2065.1","0.2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(Ethanolato)(subphthalocyaninato)boron","","- C26 H17 B N6 O -","- C26 H17 B N6 O -","- C104 H68 B4 N24 O4 -","4","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.0441","0.0388","","","0.0987","0.1021","","","","","","1.053","","","","has coordinates","294359","2024-09-04","02:05:07",""
"2312604","10.4664","0.0006","15.4986","0.0008","14.3171","0.0008","90","","110.221","0.003","90","","2179.3","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Subphthalocyaninato)(2,2,2-trifluoroethanolato)boron","","- C26 H14 B F3 N6 O -","- C26 H14 B F3 N6 O -","- C104 H56 B4 F12 N24 O4 -","4","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.052","0.039","","","0.0981","0.1072","","","","","","1.042","","","","has coordinates","294359","2024-09-04","02:05:08",""
"2312605","14.6398","0.0008","15.2842","0.0009","20.5313","0.0012","90","","90","","90","","4594","0.5","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(Butanolato)(subphthalocyaninato)boron","","- C28 H21 B N6 O -","- C28 H21 B N6 O -","- C224 H168 B8 N48 O8 -","8","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.0492","0.038","","","0.0888","0.0949","","","","","","1.067","","","","has coordinates","294359","2024-09-04","02:05:10",""
"2312606","14.3815","0.0007","8.2702","0.0004","19.866","0.0009","90","","102.074","0.002","90","","2310.55","0.19","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>tert</i>-Butanolato)(subphthalocyaninato)boron","","- C28 H21 B N6 O -","- C28 H21 B N6 O -","- C112 H84 B4 N24 O4 -","4","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.0443","0.035","","","0.0844","0.0887","","","","","","1.05","","","","has coordinates","294359","2024-09-04","02:05:11",""
"2312607","15.3028","0.0007","16.2278","0.0007","17.3604","0.0007","103.045","0.003","105.716","0.003","94.022","0.003","4003","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","(Octanolato)(subphthalocyaninato)boron","","- C192 H178 B6 N36 O7 -","- C192 H178 B6 N36 O7 -","- C192 H178 B6 N36 O7 -","1","0.5","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.0725","0.054","","","0.1367","0.1487","","","","","","1.048","","","","has coordinates,has disorder","294359","2024-09-04","02:05:20",""
"2312608","10.0268","0.001","10.7263","0.0012","11.809","0.0013","85.879","0.004","77.44","0.003","66.151","0.003","1133.6","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","(Phenolato)(subphthalocyaninato)boron","","- C30 H17 B N6 O -","- C30 H17 B N6 O -","- C60 H34 B2 N12 O2 -","2","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","0.71073","MoKα","","0.0628","0.0391","","","0.0871","0.0951","","","","","","1.032","","","","has coordinates","294359","2024-09-04","02:05:22",""
"2312609","17.133","0.003","13.929","0.002","10.3669","0.0016","90","","90","","90","","2474","0.7","150","2","150","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","(Naphthalen-2-olato)(subphthalocyaninato)boron","","- C34 H19 B N6 O -","- C34 H19 B N6 O -","- C136 H76 B4 N24 O4 -","4","0.5","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","0.71073","MoKα","","0.1033","0.0523","","","0.0997","0.1186","","","","","","1.045","","","","has coordinates,has disorder","294359","2024-09-04","02:05:35",""
"2312610","9.3432","0.0009","9.3548","0.0007","12.3322","0.0012","104.203","0.002","100.751","0.003","90.701","0.002","1024.69","0.16","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","(Acetato)(subphthalocyaninato)boron","","- C26 H15 B N6 O2 -","- C26 H15 B N6 O2 -","- C52 H30 B2 N12 O4 -","2","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","0.71073","MoKα","","0.0536","0.0378","","","0.09","0.0963","","","","","","1.029","","","","has coordinates","294359","2024-09-04","02:05:59",""
"2312611","15.671","0.002","11.192","0.0013","15.2363","0.0019","90","","115.386","0.004","90","","2414.3","0.5","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Benzoato)(subphthalocyaninato)boron","","- C31 H17 B N6 O2 -","- C31 H17 B N6 O2 -","- C124 H68 B4 N24 O8 -","4","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","0.71073","MoKα","","0.0662","0.0401","","","0.0852","0.0945","","","","","","1.026","","","","has coordinates","294359","2024-09-04","02:06:09",""
"2312612","16.343","0.003","11.9655","0.0016","12.5059","0.0019","90","","99.996","0.011","90","","2408.4","0.7","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Subphthalocyaninato)(trimethylsilanolato)boron","","- C27 H21 B N6 O Si -","- C27 H21 B N6 O Si -","- C108 H84 B4 N24 O4 Si4 -","4","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.087","0.054","","","0.1052","0.1233","","","","","","1.051","","","","has coordinates","294359","2024-09-04","02:06:22",""
"2312613","10.701","0.0005","11.8651","0.0006","22.4968","0.0013","95.863","0.002","92.861","0.002","115.433","0.002","2552.1","0.2","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","(2,3,4,5,6-Pentafluorobenzenethiolato)(subphthalocyaninato)boron","","- C30 H12 B F5 N6 S -","- C30 H12 B F5 N6 S -","- C120 H48 B4 F20 N24 S4 -","4","2","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","0.71073","MoKα","","0.0838","0.0434","","","0.0895","0.1022","","","","","","1.019","","","","has coordinates","294359","2024-09-04","02:06:24",""
"2312614","49.653","0.004","12.1268","0.001","27.559","0.002","90","","114.838","0.004","90","","15059","2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(4-Methylbenzenethiolato)(subphthalocyaninato)boron","","- C31 H19 B N6 S -","- C31 H19 B N6 S -","- C744 H456 B24 N144 S24 -","24","3","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.1172","0.0978","","","0.2329","0.2419","","","","","","1.092","","","","has coordinates","294359","2024-09-04","02:06:39",""
"2312615","11.4897","0.0005","11.7489","0.0005","19.3046","0.0008","73.348","0.002","81.941","0.002","76.167","0.002","2417.05","0.18","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","(<i>N</i>-Phenylbenzamido)(subphthalocyaninato)boron","","- C31 H20.28 B N7 O0.14 -","- C31 H20.281 B N7 O0.1405 -","- C124 H81.124 B4 N28 O0.562 -","4","2","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.0429","0.0366","","","0.0897","0.093","","","","","","1.062","","","","has coordinates","294359","2024-09-04","02:06:50",""
"2312616","10.3502","0.0004","20.7509","0.0008","12.2816","0.0005","90","","114.734","0.002","90","","2395.8","0.17","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(<i>N</i>-Phenylbenzamido)(subphthalocyaninato)boron","","- C31 H20 B N7 -","- C31 H20 B N7 -","- C124 H80 B4 N28 -","4","1","DG3059","Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.","The influence of the axial group on the crystal structures of boron subphthalocyanines.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624006934","","","1.54178","CuKα","","0.067","0.0554","","","0.1537","0.1646","","","","","","1.062","","","","has coordinates","294359","2024-09-04","02:07:00",""
"2312617","9.1587","0.0004","9.5551","0.0004","10.5041","0.0005","90","","90","","90","","919.24","0.07","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Calcium (2<i>R</i>,3<i>R</i>)-tartrate tetrahydrate","Poly[[diaqua[μ~4~-(2<i>R</i>,3<i>R</i>)-2,3-dihydroxybutanedioato]calcium(II)] dihydrate]","","- C4 H12 Ca O10 -","- C4 H12 Ca O10 -","- C16 H48 Ca4 O40 -","4","1","DG3060","Polo, Alvaro; Soriano, Alejandro; Rodríguez, Ricardo; Macías, Ramón; García-Orduña, Pilar; Sanz Miguel, Pablo J.","Revisiting a natural wine salt: calcium (2R,3R)-tartrate tetrahydrate.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008015","","","0.71073","MoKα","","0.0138","0.0137","","","0.0351","0.0352","","","","","","1.09","","","","has coordinates","294360","2024-09-04","02:07:59",""
"2312618","8.1508","0.0004","11.0066","0.0005","25.7084","0.0012","90","","90","","90","","2306.37","0.19","170","","170","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Matrine caffeinate sesquihydrate","(1<i>R</i>,2<i>R</i>,9<i>S</i>,17<i>S</i>)-6-Oxo-7,13-diazatetracyclo[7.7.1.0^2,7^.0^13,17^]heptadecan-13-ium (2<i>E</i>)-3-(3,4-dihydroxyphenyl)prop-2-enoate sesquihydrate","","- C24 H35 N2 O6.5 -","- C24 H35 N2 O6.5 -","- C96 H140 N8 O26 -","4","1","OP3032","Liu, Jiyong; Shi, Dier; Yu, Kaxi; Liu, Shuna; Chen, Linshen; Hu, Xiurong","Crystal structures and properties of derivatives of the alkaloid matrine: salts and hydrate forms.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008064","","","1.34139","GaKα","","0.0404","0.0372","","","0.0947","0.0968","","","","","","1.084","","","","has coordinates,has Fobs","294362","2024-09-04","02:09:04",""
"2312619","9.2999","0.0004","12.7329","0.0005","17.5349","0.0008","90","","90","","90","","2076.39","0.15","170","","170","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Matrine salicylate monohydrate","(1<i>R</i>,2<i>R</i>,9<i>S</i>,17<i>S</i>)-6-Oxo-7,13-diazatetracyclo[7.7.1.0^2,7^.0^13,17^]heptadecan-13-ium 2-hydroxybenzoate monohydrate","","- C22 H32 N2 O5 -","- C22 H32 N2 O5 -","- C88 H128 N8 O20 -","4","1","OP3032","Liu, Jiyong; Shi, Dier; Yu, Kaxi; Liu, Shuna; Chen, Linshen; Hu, Xiurong","Crystal structures and properties of derivatives of the alkaloid matrine: salts and hydrate forms.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008064","","","1.34139","GaKα","","0.0315","0.0308","","","0.0801","0.0806","","","","","","1.062","","","","has coordinates,has Fobs","294362","2024-09-04","02:09:05",""
"2312620","11.7364","0.0003","11.7364","0.0003","21.9295","0.0009","90","","90","","90","","3020.64","0.17","170","","170","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","Matrine 1.75-hydrate","(1<i>R</i>,2<i>R</i>,9<i>S</i>,17<i>S</i>)-7,13-Diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-6-one 1.75-hydrate","","- C15 H27.5 N2 O2.75 -","- C15 H27.5 N2 O2.75 -","- C120 H220 N16 O22 -","8","1","OP3032","Liu, Jiyong; Shi, Dier; Yu, Kaxi; Liu, Shuna; Chen, Linshen; Hu, Xiurong","Crystal structures and properties of derivatives of the alkaloid matrine: salts and hydrate forms.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008064","","","1.34139","GaKα","","0.0407","0.0366","","","0.0936","0.0952","","","","","","1.083","","","","has coordinates,has disorder,has Fobs","294362","2024-09-04","02:09:05",""
"2312621","13.3799","0.0008","13.7269","0.0012","21.7569","0.0013","83.135","0.006","81.967","0.005","86.064","0.006","3922.9","0.5","294","2","294","2","","","","","","","","4","P -1","-P 1","2","","Tetrakis(μ-3,4-diethoxybenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(ethanol-κ<i>O</i>)copper(II)]","","- C48 H64 Cu2 O18 -","- C48 H64 Cu2 O18 -","- C144 H192 Cu6 O54 -","3","1.5","ZO3055","Bermúdez, Mariano Marziali; Muller, Federico G.; Baggio, Ricardo; Cukiernik, Fabio D.","Synthesis, crystal structure, magnetic behaviour and thermal stability of a paddle-wheel copper(II) complex bearing equatorial 3,4-diethoxybenzoate ligands.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008465","","","0.71073","MoKα","","0.1044","0.0655","","","0.1533","0.1891","","","","","","0.958","","","","has coordinates,has Fobs","294387","2024-09-05","01:48:43",""
"2312622","44.4766","0.0003","21.3079","0.0001","10.3339","0.0001","90","","109.625","0.001","90","","9224.57","0.13","301","2","301","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[dodecaaquabis(μ-pyridine-4-carbohydrazide-κ^2^<i>N</i>:<i>O</i>)bis(μ~2~-4-sulfobenzoato-κ^2^<i>O</i>:<i>O</i>')bis(μ~3~-4-sulfobenzoato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'')trineodymium(III)] <i>catena</i>-poly[aquabis(μ-pyridine-4-carbohydrazide-κ^2^<i>N</i>:<i>O</i>)bis(μ~2~-4-sulfobenzoato-κ^2^<i>O</i>:<i>O</i>')neodymium(III)] 4.33-hydrate","","- C66 H86.67 N12 Nd4 O51.33 S6 -","- C66 H85.6666 N12 Nd4 O51.3333 S6 -","- C264 H342.666 N48 Nd16 O205.333 S24 -","4","0.5","ZO3051","Calisto, Victoria F. M.; De Abreu, Heitor A.; Diniz, Renata","Experimental and theoretical structural investigation of an ionic Nd coordination polymer.","Acta crystallographica. Section C, Structural chemistry","2024","80","10","","","10.1107/S2053229624008428","","x-ray","1.54184","CuKα","","0.0242","0.023","","","0.0592","0.0598","","","","","","1.063","","","","has coordinates,has Fobs","294388","2024-09-05","01:49:23",""
"2312649","5.6392","0.0003","13.4963","0.0007","31.968","0.002","90","","92.79","0.006","90","","2430.1","0.2","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,4,6-Triaminopyrimidinium 3-(indol-3-yl)propionate–3-(indol-3-yl)propionic acid (1/1)","","- C26 H29 N7 O4 -","- C26 H29 N7 O4 -","- C104 H116 N28 O16 -","4","1","OV3176","Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.","Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","734","741","10.1107/S2053229624008787","","","0.71073","MoKα","","0.0696","0.0473","","","0.0986","0.1146","","","","","","1.051","","","","has coordinates,has Fobs","296761","2024-12-07","17:06:09",""
"2312650","11.5487","0.0014","11.5859","0.001","11.9737","0.0015","69.595","0.009","73.659","0.011","74.862","0.009","1417","0.3","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2,4,6-Triaminopyrimidinium 2-(indol-3-yl)acetate","","- C14 H16 N6 O2 -","- C14 H16 N6 O2 -","- C56 H64 N24 O8 -","4","2","OV3176","Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.","Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","734","741","10.1107/S2053229624008787","","","0.71073","MoKα","","0.1097","0.062","","","0.1187","0.1448","","","","","","1.03","","","","has coordinates,has Fobs","296761","2024-12-07","17:06:18",""
"2312651","8.4348","0.0005","10.5501","0.0007","14.0931","0.0009","77.558","0.005","86.82","0.005","78.896","0.005","1201.61","0.14","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","2,4,6-Triaminopyrimidinium 5-bromothiophene-2-carboxylate","","- C9 H10 Br N5 O2 S -","- C9 H10 Br N5 O2 S -","- C36 H40 Br4 N20 O8 S4 -","4","2","OV3176","Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.","Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","734","741","10.1107/S2053229624008787","","","1.54184","CuKα","","0.0326","0.0309","","","0.0812","0.0828","","","","","","1.04","","","","has coordinates,has Fobs","296761","2024-12-07","17:06:19",""
"2312652","8.3306","0.0005","10.4403","0.0005","14.0361","0.0005","78.406","0.004","87.357","0.004","78.608","0.004","1172.28","0.1","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","2,4,6-Triaminopyrimidinium 5-chlorothiophene-2-carboxylate","","- C9 H10 Cl N5 O2 S -","- C9 H10 Cl N5 O2 S -","- C36 H40 Cl4 N20 O8 S4 -","4","2","OV3176","Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.","Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","734","741","10.1107/S2053229624008787","","","1.54184","CuKα","","0.042","0.0384","","","0.1035","0.1075","","","","","","1.047","","","","has coordinates,has Fobs","296761","2024-12-07","17:06:19",""
"2312653","7.8964","0.0002","12.9064","0.0003","11.0124","0.0003","90","","109.467","0.001","90","","1058.16","0.05","297","2","297","2","","","","","","","","5","P 1 21 1","P 2yb","4","","1,2-Bis[(4-methylbenzene)sulfinyl]ferrocene","","- C24 H22 Fe O2 S2 -","- C24 H22 Fe O2 S2 -","- C48 H44 Fe2 O4 S4 -","2","1","UX3008","Blockhaus, Tobias; Sünkel, Karlheinz","Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","716","727","10.1107/S2053229624009318","","","0.71073","MoKα","","0.0383","0.0337","","","0.0819","0.0844","","","","","","1.142","","","","has coordinates","296763","2024-12-07","17:07:03",""
"2312654","17.1882","0.001","6.0383","0.0004","20.4271","0.0012","90","","95.995","0.002","90","","2108.5","0.2","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","1,3-Bis[(4-methylbenzene)sulfinyl]ferrocene","","- C24 H22 Fe O2 S2 -","- C24 H22 Fe O2 S2 -","- C96 H88 Fe4 O8 S8 -","4","2","UX3008","Blockhaus, Tobias; Sünkel, Karlheinz","Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","716","727","10.1107/S2053229624009318","","","0.71073","MoKα","","0.0579","0.0418","","","0.0884","0.0948","","","","","","1.02","","","","has coordinates,has disorder","296763","2024-12-07","17:07:03",""
"2312655","7.8298","0.0005","9.8573","0.0006","17.4937","0.0011","93.379","0.002","91.12","0.002","98.051","0.002","1334.02","0.14","110","2","110","2","","","","","","","","5","P 1","P 1","1","","1,2,3-Tris[(4-methylbenzene)sulfinyl]ferrocene","","- C31 H28 Fe O3 S3 -","- C31 H28 Fe O3 S3 -","- C62 H56 Fe2 O6 S6 -","2","2","UX3008","Blockhaus, Tobias; Sünkel, Karlheinz","Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","716","727","10.1107/S2053229624009318","","","0.71073","MoKα","","0.0404","0.0339","","","0.0705","0.0731","","","","","","1.021","","","","has coordinates","296763","2024-12-07","17:07:03",""
"2312656","12.8893","0.0007","8.2225","0.0004","36.5","0.002","90","","97.106","0.002","90","","3838.6","0.4","107","2","107","2","","","","","","","","5","P 1 21 1","P 2yb","4","","1,2,3,4-Tetrakis[(4-methylbenzene)sulfinyl]ferrocene ethyl acetate 0.75-solvate","","- C41 H40 Fe O5.5 S4 -","- C41 H40 Fe O5.5 S4 -","- C164 H160 Fe4 O22 S16 -","4","2","UX3008","Blockhaus, Tobias; Sünkel, Karlheinz","Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","716","727","10.1107/S2053229624009318","","","0.71073","MoKα","","0.0771","0.0645","","","0.1363","0.1413","","","","","","1.118","","","","has coordinates,has disorder","296763","2024-12-07","17:07:03",""
"2312657","14.0977","0.0011","7.1607","0.0005","8.8504","0.0005","90","","90","","90","","893.44","0.11","110","2","110","2","","","","","","","","4","P m n 21","P 2ac -2","31","","1,2-Bis(phenylsulfanyl)ferrocene","","- C22 H18 Fe S2 -","- C22 H18 Fe S2 -","- C44 H36 Fe2 S4 -","2","0.5","UX3008","Blockhaus, Tobias; Sünkel, Karlheinz","Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","716","727","10.1107/S2053229624009318","","","0.71073","MoKα","","0.0276","0.025","","","0.058","0.0598","","","","","","1.053","","","","has coordinates","296763","2024-12-07","17:07:03",""
"2312658","8.4836","0.0004","10.3028","0.0005","16.721","0.0008","90.73","0.002","103.948","0.002","94.999","0.002","1412.15","0.12","110","2","110","2","","","","","","","","4","P -1","-P 1","2","","1,2,3,4-Tetrakis(phenylsulfanyl)ferrocene","","- C34 H26 Fe S4 -","- C34 H26 Fe S4 -","- C68 H52 Fe2 S8 -","2","1","UX3008","Blockhaus, Tobias; Sünkel, Karlheinz","Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","716","727","10.1107/S2053229624009318","","","0.71073","MoKα","","0.0446","0.0338","","","0.0811","0.0878","","","","","","1.036","","","","has coordinates","296763","2024-12-07","17:07:03",""
"2312659","8.3263","0.0007","9.011","0.0008","9.8712","0.0009","63.454","0.0016","84.9942","0.0018","80.5169","0.0018","653.41","0.1","100","2","99.99","","","","","","","","","6","P -1","-P 1","2","","Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>'-bis[({2-[(pyridin-2-ylmethylidene)amino]phenyl}sulfanido-κ^3^<i>N</i>,<i>N</i>',<i>S</i>)zinc(II)]","","- C28 H24 N4 O4 S2 Zn2 -","- C28 H24 N4 O4 S2 Zn2 -","- C28 H24 N4 O4 S2 Zn2 -","1","0.5","DG3062","Anaya-Avila, Odalys; Muñoz-Granados, Oscar; Andrade-López, Noemí; Alvarado-Rodríguez, José G; Martínez-Otero, Diego","Dinuclear zinc(II) acetate complexes derived from N,N',S-tridentate Schiff bases: synthesis, structural study and Hirshfeld surface analysis.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","698","706","10.1107/S205322962400946X","","","0.71073","MoKα","","0.031","0.0269","","","0.0628","0.0648","","","","","","1.069","","","","has coordinates,has Fobs","296765","2024-12-07","17:07:27",""
"2312660","11.745","0.0006","31.0516","0.0016","8.5857","0.0004","90","","108.777","0.001","90","","2964.6","0.3","100","2","99.98","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","μ-Acetato-1:2κ^2^<i>O</i>:<i>O</i>'-acatato-2κ<i>O</i>-[μ-(2-{[1-(pyridin-2-yl)ethylidene]amino}phenyl)sulfanido-1κ<i>S</i>:2κ^3^<i>N</i>,<i>N</i>',<i>S</i>][μ-(2-{[1-(pyridin-2-yl)ethylidene]amino}phenyl)sulfanido-1κ^3^<i>N</i>,<i>N</i>',<i>S</i>)dizinc(II)","","- C30 H28 N4 O4 S2 Zn2 -","- C30 H28 N4 O4 S2 Zn2 -","- C120 H112 N16 O16 S8 Zn8 -","4","1","DG3062","Anaya-Avila, Odalys; Muñoz-Granados, Oscar; Andrade-López, Noemí; Alvarado-Rodríguez, José G; Martínez-Otero, Diego","Dinuclear zinc(II) acetate complexes derived from N,N',S-tridentate Schiff bases: synthesis, structural study and Hirshfeld surface analysis.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","698","706","10.1107/S205322962400946X","","","0.71073","MoKα","","0.0326","0.0289","","","0.0713","0.0731","","","","","","1.069","","","","has coordinates,has Fobs","296765","2024-12-07","17:07:27",""
"2312661","10.7102","0.0004","13.1376","0.0005","17.1385","0.0006","100.87","0.003","101.489","0.003","110.186","0.004","2129.46","0.16","295","","295","","","","","","","","","6","P -1","-P 1","2","","μ-Acetato-1:2κ^2^<i>O</i>:<i>O</i>'-acatato-2κ<i>O</i>-[μ-(2-{[phenyl(pyridin-2-yl)methylidene]amino}phenyl)sulfanido-1κ<i>S</i>:2κ^3^<i>N</i>,<i>N</i>',<i>S</i>][μ-(2-{[phenyl(pyridin-2-yl)methylidene]amino}phenyl)sulfanido-1κ^3^<i>N</i>,<i>N</i>',<i>S</i>)dizinc(II)–bis(2-aminophenyl) disulfide (2/1)","","- C46 H38 N5 O4 S3 Zn2 -","- C46 H38 N5 O4 S3 Zn2 -","- C92 H76 N10 O8 S6 Zn4 -","2","1","DG3062","Anaya-Avila, Odalys; Muñoz-Granados, Oscar; Andrade-López, Noemí; Alvarado-Rodríguez, José G; Martínez-Otero, Diego","Dinuclear zinc(II) acetate complexes derived from N,N',S-tridentate Schiff bases: synthesis, structural study and Hirshfeld surface analysis.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","698","706","10.1107/S205322962400946X","","x-ray","0.71073","MoKα","","0.1272","0.0555","","","0.1039","0.1288","","","","","","1.011","","","","has coordinates,has disorder,has Fobs","296765","2024-12-07","17:07:27",""
"2312662","8.2507","0.0004","8.587","0.0004","10.6398","0.0005","105.438","0.002","109.18","0.002","94.887","0.002","673.83","0.06","120","2","120","2","","","","","","","","4","P -1","-P 1","2","2,4,6-Triaminopyrimidin-1-ium sorbate dihydrate","2,4,6-Triaminopyrimidin-1-ium 2,4-hexadienoate dihydrate","","- C10 H19 N5 O4 -","- C10 H19 N5 O4 -","- C20 H38 N10 O8 -","2","1","OV3175","Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.","Hydrogen-bonding interactions in the salts 2,4,6-triaminopyrimidin-1-ium sorbate dihydrate, 2,4,6-triaminopyrimidin-1-ium N-phenylantharanilate and 2,4,6-triaminopyrimidin-1-ium p-toluenesulfonate.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","728","733","10.1107/S2053229624008763","","","0.71073","MoKα","","0.0585","0.0485","","","0.1226","0.1322","","","","","","1.088","","","","has coordinates,has Fobs","296766","2024-12-07","17:07:39",""
"2312663","13.1498","0.0008","12.1582","0.0006","20.6224","0.001","90","","106.538","0.005","90","","3160.7","0.3","120","2","120","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","2,4,6-Triaminopyrimidin-1-ium <i>N</i>-phenylanthranilate","2,4,6-Triaminopyrimidin-1-ium 2-(phenylamino)benzoate","","- C17 H18 N6 O2 -","- C17 H18 N6 O2 -","- C136 H144 N48 O16 -","8","1","OV3175","Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.","Hydrogen-bonding interactions in the salts 2,4,6-triaminopyrimidin-1-ium sorbate dihydrate, 2,4,6-triaminopyrimidin-1-ium N-phenylantharanilate and 2,4,6-triaminopyrimidin-1-ium p-toluenesulfonate.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","728","733","10.1107/S2053229624008763","","","0.71073","MoKα","","0.0708","0.0464","","","0.0993","0.1322","","","","","","1.135","","","","has coordinates,has Fobs","296766","2024-12-07","17:07:39",""
"2312664","6.8382","0.0003","8.3657","0.0004","12.5848","0.0006","92.727","0.001","104.992","0.002","99.194","0.001","683.5","0.06","120","2","120","2","","","","","","","","5","P -1","-P 1","2","2,4,6-Triaminopyrimidin-1-ium <i>p</i>-toluenesulfonate","2,4,6-Triaminopyrimidin-1-ium 4-methylbenzene-1-sulfonate","","- C11 H15 N5 O3 S -","- C11 H15 N5 O3 S -","- C22 H30 N10 O6 S2 -","2","1","OV3175","Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.","Hydrogen-bonding interactions in the salts 2,4,6-triaminopyrimidin-1-ium sorbate dihydrate, 2,4,6-triaminopyrimidin-1-ium N-phenylantharanilate and 2,4,6-triaminopyrimidin-1-ium p-toluenesulfonate.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","728","733","10.1107/S2053229624008763","","","0.71073","MoKα","","0.0508","0.0403","","","0.0924","0.1009","","","","","","1.103","","","","has coordinates,has Fobs","296766","2024-12-07","17:07:39",""
"2312666","4.8448","0.0002","25.9645","0.0012","26.5071","0.0011","90","","90","","90","","3334.4","0.2","293","2","293","2","","","","","","","","3","P b c 21","P 2c -2b","29","","(<i>E</i>)-2-({[Bis(pyridin-2-yl)methylidene]hydrazin-1-ylidene}methyl)-1<i>H</i>-indole","","- C20 H15 N5 -","- C20 H15 N5 -","- C160 H120 N40 -","8","2","OJ3023","Zhang, Qing; Wang, Zi Quan; Xing, Dian Xiang; Wang, Shou Juan; Tan, Xue Jie","Synthesis, crystal structures and antiproliferative activities of a new indole-containing dipyridylmethanone hydrazone Schiff base and its cadmium(II) complex.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","748","760","10.1107/S2053229624010167","","","0.71073","MoKα","","0.0929","0.0558","","","0.1261","0.1479","","","","","","0.988","","","","has coordinates,has Fobs","296762","2024-12-07","17:06:42",""
"2312667","34.6379","0.0007","34.6379","0.0007","18.4784","0.0003","90","","90","","120","","19199.9","0.6","293","2","293","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","Poly[[2-({[bis(pyridin-2-yl)methylidene]hydrazin-1-ylidene}methyl)-1<i>H</i>-indole]di-μ-chlorido-cadmium(II)]","","- C20 H15 Cd Cl2 N5 -","- C20 H15 Cd Cl2 N5 -","- C720 H540 Cd36 Cl72 N180 -","36","1","OJ3023","Zhang, Qing; Wang, Zi Quan; Xing, Dian Xiang; Wang, Shou Juan; Tan, Xue Jie","Synthesis, crystal structures and antiproliferative activities of a new indole-containing dipyridylmethanone hydrazone Schiff base and its cadmium(II) complex.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","748","760","10.1107/S2053229624010167","","","1.54184","CuKα","","0.0269","0.0219","","","0.0527","0.0569","","","","","","1.09","","","","has coordinates,has Fobs","296762","2024-12-07","17:06:43",""
"2312668","13.6042","0.0013","12.5699","0.0011","32.334","0.003","90","","90.041","0.004","90","","5529.2","0.9","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(<i>tert</i>-Butoxido)chloridopentakis(tetrahydrofuran)lanthanide(III) tetraphenylborate tetrahydrofuran disolvate","","- C56 H85 B Ce Cl O8 -","- C56 H85 B Ce Cl O8 -","- C224 H340 B4 Ce4 Cl4 O32 -","4","1","UX3010","Thomas, Jarrod R.; Sarma, Kavisha A.; Giansiracusa, Marcus J.; Sulway, Scott A.","Structural comparison of [Ce(O<sup>t</sup>Bu)Cl(THF)<sub>5</sub>](BPh<sub>4</sub>) to smaller rare earth analogues.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","761","765","10.1107/S2053229624009872","","","0.71073","MoKα","","0.0671","0.0506","","","0.1162","0.1296","","","","","","1.144","","","","has coordinates,has Fobs","296767","2024-12-07","17:08:03",""
"2312669","13.7578","0.0007","12.5548","0.0007","32.8512","0.0018","90","","90.336","0.002","90","","5674.2","0.5","180","","180","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(<i>tert</i>-Butoxido)chloridopentakis(tetrahydrofuran)lanthanide(III) tetraphenylborate tetrahydrofuran disolvate","","- C56 H85 B Ce Cl O8 -","- C56 H85 B Ce Cl O8 -","- C224 H340 B4 Ce4 Cl4 O32 -","4","1","UX3010","Thomas, Jarrod R.; Sarma, Kavisha A.; Giansiracusa, Marcus J.; Sulway, Scott A.","Structural comparison of [Ce(O<sup>t</sup>Bu)Cl(THF)<sub>5</sub>](BPh<sub>4</sub>) to smaller rare earth analogues.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","761","765","10.1107/S2053229624009872","","","0.71073","MoKα","","0.0368","0.0325","","","0.0858","0.0904","","","","","","1.15","","","","has coordinates,has disorder,has Fobs","296767","2024-12-07","17:08:03",""
"2312689","16.31259","0.00016","9.79402","0.0001","14.76098","0.00014","90","","116.969","0.0004","90","","2101.83","0.04","100","2","100","2","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","Tetra-μ~3~-chlorido-dodecachloridotetraselenium","","- Cl16 Se4 -","- Cl16 Se4 -","- Cl64 Se16 -","4","0.5","ZO3058","Guzmán-Hernández, Juan de Dios; Jancik, Vojtech","Bonding properties and crystal packing in β-(SeCl<sub>4</sub>)<sub>4</sub> derived from Hirshfeld Atom Refinement.","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624010428","","","0.71073","MoKα","","0.0127","0.0124","","","0.0271","0.0272","","","","","","1.276","","","","has coordinates,has Fobs","295929","2024-11-15","02:45:02",""
"2312690","15.8661","0.0003","15.864","0.0003","19.5003","0.0005","90","","90","","90","","4908.22","0.18","100","0.1","100","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","<i>catena</i>-Poly[hexa-μ-acetato-(acetic acid)-μ~3~-oxido-<i>triangulo</i>-triiron(III)]-μ-acatato]","","- C16 H25 Fe3 O17 -","- C16 H25 Fe3 O17 -","- C128 H200 Fe24 O136 -","8","1","JX3089","Abrahams, Brendan F.; Robson, Richard; Commons, Christopher J.","A polymeric form of basic iron(III) acetate with an acetic acid ligand.","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624010672","","x-ray","1.54184","CuKα","","0.077","0.0556","","","0.1422","0.1564","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","296041","2024-11-21","03:04:26",""
"2312691","9.711","0.0005","9.7629","0.0004","13.5461","0.0006","90","","90","","90","","1284.27","0.1","112","2","112","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","2-[Dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoridoarsenate(V)]","","- C2 H9 As2 F12 N O3 S -","- C2 H9 As2 F12 N O3 S -","- C8 H36 As8 F48 N4 O12 S4 -","4","1","WV3016","Bockmair, Valentin; Klöck, Andreas; Hollenwäger, Dirk; Kornath, Andreas J.","Diprotonation of taurine: 2-[dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoroarsenate(V)].","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624010489","","","0.71073","MoKα","","0.0445","0.0344","","","0.0591","0.0617","","","","","","1.011","","","","has coordinates","296042","2024-11-21","03:04:47",""
"2312692","6.1616","0.0008","10.8379","0.001","6.8805","0.0008","90","","106.472","0.013","90","","440.61","0.09","106","2","106","2","","","","","","","","6","P 1 21 1","P 2yb","4","","(1,2-Dichloro-2-oxoethylidene)oxidanium hexafluoridoantimonate(V)","","- C2 H Cl2 F6 O2 Sb -","- C2 H Cl2 F6 O2 Sb -","- C4 H2 Cl4 F12 O4 Sb2 -","2","1","YD3050","Steiner, Sebastian; Djordjevic, Kristina; Bockmair, Valentin; Hollenwäger, Dirk; Kornath, Andreas J.","Protonated oxalyl chloride and the ClCO<sup>+</sup> cation.","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624010714","","","0.71073","MoKα","","0.0364","0.0302","","","0.0537","0.057","","","","","","1.042","","","","has coordinates,has disorder","296043","2024-11-21","03:05:16",""
"2312693","8.0824","0.0003","8.0824","0.0003","18.3341","0.0008","90","","90","","120","","1037.22","0.07","102","2","102","2","","","","","","","","5","P 31","P 31","144","","Carbonyl chloride hexadecafluoridotriarsenate(V)","","- C Cl F16 O Sb3 -","- C Cl F16 O Sb3 -","- C3 Cl3 F48 O3 Sb9 -","3","1","YD3050","Steiner, Sebastian; Djordjevic, Kristina; Bockmair, Valentin; Hollenwäger, Dirk; Kornath, Andreas J.","Protonated oxalyl chloride and the ClCO<sup>+</sup> cation.","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624010714","","","0.71073","MoKα","","0.0462","0.0384","","","0.0717","0.0767","","","","","","1.032","","","","has coordinates","296043","2024-11-21","03:05:20",""
"2312694","14.043","0.0007","6.013","0.0003","20.3113","0.0009","90","","104.295","0.005","90","","1661.99","0.14","150","0.2","150","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-methylbenzamide","","- C19 H19 N3 O2 -","- C19 H19 N3 O2 -","- C76 H76 N12 O8 -","4","1","OV3177","Al Mamari, Hamad H.; Al Sulaimi, Shamsaa; Mardiana, Lina; Waddell, Paul G.; Hall, Michael J.","High-throughput crystallization and crystal structure of N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methylbenzamide: a benzamide bearing the 4-aminoantipyrine moiety.","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624010982","","x-ray","1.54184","CuKα","","0.061","0.052","","","0.1437","0.1555","","","","","","1.049","","","","has coordinates,has Fobs","296044","2024-11-21","03:05:44",""
"2312695","12.6024","0.0011","17.6259","0.0015","46.236","0.004","90","","90","","90","","10270.3","1.5","150","2","150","2","","","","","","","","6","C 2 2 21","C 2c 2","20","","Poly[[bis(dimethylammonium) tri-μ-oxalato-sodium(I)iron(III)]–dimethylamine–water (3/1/1)]","","- C30 H49 Fe3 N6 Na3 O37 -","- C30 H49 Fe3 N6 Na3 O37 -","- C240 H392 Fe24 N48 Na24 O296 -","8","1","EQ3016","Kherfi, Hamza; Benhacine, Mohamed Al Amine; Hamadene, Malika","A novel layered structure of the heterometallic oxalate compound [NH<sub>2</sub>(CH<sub>3</sub>)<sub>2</sub>]<sub>2</sub>[NaFe(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]·0.33NH(CH<sub>3</sub>)<sub>2</sub>·0.33H<sub>2</sub>O: synthesis, crystal structure and thermal decomposition.","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624011185","","","0.71073","MoKα","","0.0861","0.0495","","","0.0882","0.0988","","","","","","0.962","","","","has coordinates,has disorder,has Fobs","296107","2024-11-26","02:49:10",""
"2312696","11.2134","0.0006","13.8055","0.0007","14.5447","0.0008","105.621","0.005","112.318","0.005","91.39","0.004","1985.7","0.2","293","","293","","","","","","","","","6","P -1","-P 1","2","","Poly[[aquadichlorido[μ~4~-4'-(pyridin-4-yl)-[2,2':6',2''-terpyridine]-4,4''-dicarboxylato][μ~3~-3'-(pyridin-4-yl)-[2,2':6',2''-terpyridine]-4,4''-dicarboxylato]tricopper(II)] monohydrate]","","- C44 H28 Cl2 Cu3 N8 O10 -","- C44 H28 Cl2 Cu3 N8 O10 -","- C88 H56 Cl4 Cu6 N16 O20 -","2","1","DG3063","Zhao, Xiaoya; Su, Boya; Zhao, Qian; Lv, Wan; Chen, Litong; Huang, Lixin; Li, Xia; Liao, Shengyun","Construction of pyridine-functionalized metal-organic frameworks for the detection of flazasulfuron.","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624011082","","x-ray","0.71073","MoKα","","0.0782","0.0392","","","0.0823","0.0937","","","","","","0.959","","","","has coordinates,has Fobs","296146","2024-11-28","02:39:28",""
"2312697","10.3591","0.001","11.0086","0.0009","13.9603","0.0014","89.525","0.007","78.044","0.008","66.947","0.008","1428.4","0.3","293","","293","","","","","","","","","5","P -1","-P 1","2","","Poly[[diaquabis[μ~2~-4'-(pyridin-3-yl)-[2,2':6',2''-terpyridine]-4,4''-dicarboxylato]bis(μ~2~-terephthalato)tricopper(II)] dihydrate]","","- C60 H40 Cu3 N8 O20 -","- C60 H40 Cu3 N8 O20 -","- C60 H40 Cu3 N8 O20 -","1","0.5","DG3063","Zhao, Xiaoya; Su, Boya; Zhao, Qian; Lv, Wan; Chen, Litong; Huang, Lixin; Li, Xia; Liao, Shengyun","Construction of pyridine-functionalized metal-organic frameworks for the detection of flazasulfuron.","Acta crystallographica. Section C, Structural chemistry","2024","80","12","","","10.1107/S2053229624011082","","x-ray","0.71073","MoKα","","0.0951","0.0576","","","0.1703","0.217","","","","","","0.751","","","","has coordinates,has Fobs","296146","2024-11-28","02:39:32",""
"2312729","12.8126","0.0004","13.0399","0.0005","5.6276","0.0001","90","","98.022","0.002","90","","931.03","0.05","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-(5-Nitrothiazol-2-yl)furan-2-carboxamide","","- C8 H5 N3 O4 S -","- C8 H5 N3 O4 S -","- C32 H20 N12 O16 S4 -","4","1","ZO3059","Monge-Hoyos, Kevin; Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Ellena, Javier; Santiago, Pedro H. O.","Synthesis, XRD structural analysis and theoretical studies of a potential inhibitor against rheumatoid arthritis (RA).","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","707","715","10.1107/S2053229624010106","","","0.71073","MoKα","","0.0629","0.047","","","0.1183","0.1351","","","","","","1.101","","","","has coordinates,has Fobs","296744","2024-12-07","16:31:05",""