#------------------------------------------------------------------------------ #$Date: 2014-10-25 21:56:42 +0300 (Sat, 25 Oct 2014) $ #$Revision: 125874 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101120.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1101120 loop_ _publ_author_name 'Raj P. Sharma' 'Vijay Gupta' 'Kuldip K. Bhasin' 'Miguel Quir\'os' 'Juan M. Salas' _publ_section_title ; Structural analogues of ferroverdin: Synthesis and X-ray structural study of tris(isonitrosomethylacetoacetato) cobalt(III). ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 1878 _journal_page_last 1880 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C15 H18 Co N3 O12 ' _chemical_formula_sum 'C15 H18 Co N3 O12' _chemical_formula_weight 491.25 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00000 _cell_angle_beta 99.55(1) _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 10.650(1) _cell_length_b 13.895(1) _cell_length_c 13.892(1) _cell_measurement_temperature 293 _cell_volume 2027(1) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.61 _exptl_crystal_density_meas 1.60 _refine_ls_R_factor_obs 0.056 _refine_ls_wR_factor_obs 0.084 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C15 H18 Co N3 O12 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 1101120 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co 0.0301(3) 0.0363(3) 0.0334(3) -0.0005(2) 0.0025(2) -0.0003(2) C2A 0.049(3) 0.049(3) 0.046(3) 0.009(2) 0.011(2) 0.004(2) C3A 0.032(2) 0.043(2) 0.035(2) 0.001(2) 0.003(2) -0.002(2) N3A 0.031(2) 0.036(2) 0.039(2) -0.000(1) 0.004(1) -0.002(2) O3A 0.057(2) 0.039(2) 0.062(2) 0.009(2) 0.021(2) -0.003(2) C4A 0.033(2) 0.036(2) 0.037(2) -0.004(2) -0.002(2) 0.000(2) O4A 0.042(2) 0.037(2) 0.042(2) 0.002(1) 0.006(1) -0.001(1) C5A 0.058(3) 0.035(2) 0.050(3) 0.001(2) 0.003(2) 0.004(2) C2B 0.036(2) 0.042(2) 0.055(3) 0.013(2) 0.008(2) 0.001(2) C3B 0.035(2) 0.037(2) 0.040(2) 0.005(2) 0.004(2) 0.003(2) N3B 0.033(2) 0.034(2) 0.035(2) -0.003(1) 0.002(1) -0.001(1) O3B 0.044(2) 0.073(2) 0.040(2) -0.007(2) 0.004(1) -0.017(2) C4B 0.042(2) 0.037(2) 0.037(2) 0.005(2) 0.009(2) 0.006(2) O4B 0.037(2) 0.048(2) 0.035(2) 0.000(1) 0.003(1) -0.003(1) C5B 0.057(3) 0.057(3) 0.052(3) 0.014(3) 0.011(2) -0.011(2) C1C 0.098(5) 0.053(3) 0.061(3) 0.001(3) 0.007(3) 0.017(3) O1C 0.057(2) 0.052(2) 0.062(2) -0.001(2) 0.005(2) 0.020(2) C2C 0.043(3) 0.042(2) 0.041(2) 0.002(2) 0.001(2) -0.002(2) O2C 0.052(2) 0.068(2) 0.064(2) 0.017(2) 0.001(2) 0.007(2) C3C 0.035(2) 0.042(2) 0.036(2) -0.000(2) 0.003(2) -0.001(2) N3C 0.038(2) 0.034(2) 0.039(2) -0.005(2) 0.004(2) -0.002(2) O3C 0.049(2) 0.046(2) 0.058(2) -0.012(2) -0.002(2) 0.009(2) C4C 0.034(2) 0.049(2) 0.032(2) -0.001(2) 0.003(2) -0.001(2) O4C 0.036(2) 0.043(2) 0.040(2) -0.006(1) 0.003(1) 0.000(1) C5C 0.037(2) 0.079(4) 0.043(3) -0.009(3) -0.004(2) 0.012(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Co 0.05856(5) 0.16735(4) 0.06819(4) 0.0336(2) . Uani C1A -0.209(1) 0.025(1) 0.4146(9) 0.066(3) 0.5 Uiso H11A -0.252(1) -0.036(1) 0.4099(9) 0.098(6) 0.5 Uiso H12A -0.148(1) 0.027(1) 0.4737(9) 0.098(6) 0.5 Uiso H13A -0.270(1) 0.076(1) 0.4154(9) 0.098(6) 0.5 Uiso C1A' -0.163(1) 0.040(1) 0.4482(9) 0.077(4) 0.5 Uiso H14A -0.180(1) -0.025(1) 0.4673(9) 0.098(6) 0.5 Uiso H15A -0.104(1) 0.070(1) 0.4994(9) 0.098(6) 0.5 Uiso H16A -0.241(1) 0.076(1) 0.4364(9) 0.098(6) 0.5 Uiso O1A -0.1444(7) 0.0393(4) 0.3325(5) 0.047(2) 0.5 Uiso O1A' -0.1063(9) 0.0364(5) 0.3614(7) 0.062(2) 0.5 Uiso C2A -0.0783(5) 0.1226(4) 0.3276(4) 0.048(2) . Uani O2A -0.067(1) 0.1863(6) 0.3859(7) 0.064(3) 0.5 Uiso O2A' -0.103(1) 0.1967(5) 0.3646(7) 0.060(3) 0.5 Uiso C3A -0.0159(4) 0.1174(3) 0.2398(3) 0.037(1) . Uani N3A -0.0096(3) 0.1953(3) 0.1827(3) 0.035(1) . Uani O3A -0.0524(3) 0.2756(2) 0.1997(2) 0.051(1) . Uani C4A 0.0419(4) 0.0341(3) 0.2047(3) 0.036(1) . Uani O4A 0.0871(3) 0.0429(2) 0.1271(2) 0.041(1) . Uani C5A 0.0585(5) -0.0609(3) 0.2547(4) 0.049(2) . Uani H51A 0.0915(5) -0.0562(3) 0.3231(4) 0.098(6) . Uiso H52A 0.1191(5) -0.0935(3) 0.2222(4) 0.098(6) . Uiso H53A -0.0199(5) -0.0964(3) 0.2455(4) 0.098(6) . Uiso C1B 0.6267(8) 0.2160(9) 0.2123(8) 0.058(3) 0.5 Uiso H11B 0.6440(8) 0.2555(9) 0.2697(8) 0.098(6) 0.5 Uiso H12B 0.6484(8) 0.1504(9) 0.2293(8) 0.098(6) 0.5 Uiso H13B 0.6764(8) 0.2381(9) 0.1650(8) 0.098(6) 0.5 Uiso C1B' 0.6364(9) 0.2453(9) 0.1706(9) 0.061(3) 0.5 Uiso H14B 0.6646(9) 0.3052(9) 0.2013(9) 0.098(6) 0.5 Uiso H15B 0.6526(9) 0.1941(9) 0.2174(9) 0.098(6) 0.5 Uiso H16B 0.6816(9) 0.2332(9) 0.1175(9) 0.098(6) 0.5 Uiso O1B 0.4915(6) 0.2210(5) 0.1709(5) 0.047(2) 0.5 Uiso O1B' 0.4996(6) 0.2493(4) 0.1336(5) 0.047(2) 0.5 Uiso C2B 0.4526(4) 0.1684(3) 0.0897(4) 0.044(1) . Uani O2B 0.5209(7) 0.1210(5) 0.0462(6) 0.046(2) 0.5 Uiso O2B' 0.5190(8) 0.1014(6) 0.0751(7) 0.064(3) 0.5 Uiso C3B 0.3124(4) 0.1665(3) 0.0614(3) 0.038(1) . Uani N3B 0.2296(3) 0.1983(2) 0.1184(2) 0.035(1) . Uani O3B 0.2624(3) 0.2379(3) 0.1977(2) 0.053(1) . Uani C4B 0.2486(4) 0.1260(3) -0.0285(3) 0.039(1) . Uani O4B 0.1290(3) 0.1251(2) -0.0427(2) 0.041(1) . Uani C5B 0.3165(5) 0.0856(4) -0.1053(4) 0.055(2) . Uani H51B 0.3668(5) 0.1358(4) -0.1273(4) 0.098(6) . Uiso H52B 0.2571(5) 0.0616(4) -0.1596(4) 0.098(6) . Uiso H53B 0.3712(5) 0.0343(4) -0.0776(4) 0.098(6) . Uiso C1C -0.0874(7) 0.4996(4) -0.2117(4) 0.071(2) . Uani H11C -0.0049(7) 0.5195(4) -0.2231(4) 0.098(6) . Uiso H12C -0.1202(7) 0.5462(4) -0.1712(4) 0.098(6) . Uiso H13C -0.1441(7) 0.4944(4) -0.2729(4) 0.098(6) . Uiso O1C -0.0497(3) 0.4156(3) -0.1514(3) 0.058(1) . Uani C2C -0.1408(4) 0.3764(3) -0.1092(3) 0.043(1) . Uani O2C -0.2485(4) 0.4048(3) -0.1185(3) 0.062(1) . Uani C3C -0.0939(4) 0.2908(3) -0.0490(3) 0.038(1) . Uani N3C 0.0218(3) 0.2874(2) 0.0078(3) 0.037(1) . Uani O3C 0.0970(3) 0.3558(2) 0.0185(2) 0.052(1) . Uani C4C -0.1654(4) 0.2045(4) -0.0430(3) 0.038(1) . Uani O4C -0.1130(3) 0.1365(2) 0.0075(2) 0.040(1) . Uani C5C -0.2981(5) 0.1901(5) -0.0950(4) 0.054(2) . Uani H51C -0.3104(5) 0.1991(5) -0.1645(4) 0.098(6) . Uiso H52C -0.3445(5) 0.2385(5) -0.0662(4) 0.098(6) . Uiso H53C -0.3285(5) 0.1275(5) -0.0806(4) 0.098(6) . Uiso loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1A H11A 0.96000 . no C1A H12A 0.96000 . no C1A H13A 0.96000 . no C1A' H14A 0.96000 . no C1A' H15A 0.96000 . no C1A' H16A 0.96000 . no C1A O1A 1.44(2) . no C1A' O1A' 1.43(2) . no O1A C2A 1.361(8) . no O1A' C2A 1.337(9) . no C2A O2A 1.19(1) . no C2A O2A' 1.20(1) . no C2A C3A 1.486(7) . no Co N3A 1.895(4) . yes C3A N3A 1.349(6) . no N3A O3A 1.243(5) . no C3A C4A 1.433(6) . no Co O4A 1.916(3) . yes C4A O4A 1.256(6) . no C4A C5A 1.489(6) . no C5A H51A 0.96000 . no C5A H52A 0.96000 . no C5A H53A 0.96000 . no C1B H11B 0.96000 . no C1B H12B 0.96000 . no C1B H13B 0.96000 . no C1B' H14B 0.96000 . no C1B' H15B 0.96000 . no C1B' H16B 0.96000 . no C1B O1B 1.46(1) . no C1B' O1B' 1.46(1) . no O1B C2B 1.350(8) . no O1B' C2B 1.335(8) . no C2B O2B 1.214(9) . no C2B O2B' 1.21(1) . no C2B C3B 1.480(6) . no Co N3B 1.889(3) . yes C3B N3B 1.354(6) . no N3B O3B 1.229(5) . no C3B C4B 1.434(6) . no Co O4B 1.914(3) . yes C4B O4B 1.257(5) . no C4B C5B 1.494(7) . no C5B H51B 0.96000 . no C5B H52B 0.96000 . no C5B H53B 0.96000 . no C1C H11C 0.96000 . no C1C H12C 0.96000 . no C1C H13C 0.96000 . no C1C O1C 1.453(7) . no O1C C2C 1.330(6) . no C2C O2C 1.199(6) . no C2C C3C 1.492(6) . no Co N3C 1.879(3) . yes C3C N3C 1.348(5) . no N3C O3C 1.237(5) . no C3C C4C 1.431(7) . no Co O4C 1.929(3) . yes C4C O4C 1.251(5) . no C4C C5C 1.491(6) . no C5C H51C 0.96000 . no C5C H52C 0.96000 . no C5C H53C 0.96000 . no _cod_duplicate_entry 2010323 _journal_paper_doi 10.1107/S0108270194003987