#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008228.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008228 loop_ _publ_author_name 'Fu, You-Jun' 'Gao, Zhang-Shou' 'Yang, Hao' 'Dai, Wenning' 'Wang, Defen' 'Hu, Hongwen' 'Tang, Wenxia' 'Zhang, Zeying' 'Mak, Thomas C.W.' _publ_section_title ; A monohelical cobalt(II) complex of a quinquepyridine ligand ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 349 _journal_page_last 351 _journal_paper_doi 10.1107/S0108270198013651 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Co (C27 H21 N5) (N O3)2]' _chemical_formula_moiety 'C27 H21 Co N7 O6' _chemical_formula_sum 'C27 H21 Co N7 O6' _chemical_formula_weight 598.4 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_type_scat_source 'International Tables for X-Ray Crystallography Vol. IV (1974)' _cell_angle_alpha 90 _cell_angle_beta 110.92(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.380(3) _cell_length_b 11.600(2) _cell_length_c 13.418(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 292(2) _cell_measurement_theta_max 15 _cell_measurement_theta_min 6 _cell_volume 2526.9(10) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1985)' _computing_molecular_graphics TEXSAN _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _diffrn_measurement_device 'Rigaku AFC-7R' _diffrn_measurement_method \w-scans _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2997 _diffrn_reflns_theta_max 25.5 _diffrn_standards_decay_% none _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.739 _exptl_absorpt_correction_T_max 0.964 _exptl_absorpt_correction_T_min 0.841 _exptl_absorpt_correction_type 'empirical via \y scan (Kopfmann & Huber, 1968)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.573 _exptl_crystal_density_method none _exptl_crystal_description needle _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.31 _refine_diff_density_min -0.23 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.25 _refine_ls_hydrogen_treatment 'H atoms riding with fixed U~iso~' _refine_ls_number_parameters 188 _refine_ls_number_reflns 2904 _refine_ls_R_factor_obs 0.054 _refine_ls_shift/esd_max 0.059 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.061 _reflns_number_observed 2995 _reflns_number_total 2904 _reflns_observed_criterion |F~o~|>=4\s(|F~o~|) _cod_data_source_file cf1249.cif _cod_data_source_block a _cod_depositor_comments ; Changing the space group from '-P 2yc' to '-C 2yc' after consulting the original publication. All related space group information was changed accordingly. Antanas Vaitkus, 2017-07-05 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' 1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2527.0(10) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2008228 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 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 Co1 0.0414(5) 0.0309(4) 0.0345(4) 0 0.0104(4) 0 N1 0.045(2) 0.040(2) 0.043(2) 0.000(2) 0.022(2) 0.000(2) N2 0.040(2) 0.038(2) 0.042(2) 0.001(2) 0.014(2) -0.003(2) N3 0.045(3) 0.034(3) 0.049(3) 0 0.016(3) 0 C1 0.074(4) 0.050(3) 0.062(3) 0.002(3) 0.040(3) -0.010(3) C2 0.048(3) 0.042(3) 0.059(3) 0.000(2) 0.030(2) 0.000(2) C3 0.062(3) 0.039(3) 0.083(4) 0.009(2) 0.039(3) 0.006(3) C4 0.062(4) 0.049(3) 0.081(4) 0.018(3) 0.026(3) 0.017(3) C5 0.046(3) 0.056(3) 0.052(3) 0.010(2) 0.018(2) 0.016(2) C6 0.039(2) 0.046(3) 0.043(3) 0.003(2) 0.019(2) 0.010(2) C7 0.036(2) 0.046(3) 0.042(2) -0.002(2) 0.016(2) 0.001(2) C8 0.049(3) 0.063(3) 0.041(2) -0.006(3) 0.011(2) -0.002(3) C9 0.060(3) 0.072(4) 0.045(3) -0.007(3) 0.012(3) -0.013(3) C10 0.057(3) 0.051(3) 0.060(3) -0.010(3) 0.019(3) -0.022(3) C11 0.037(2) 0.042(3) 0.051(3) -0.005(2) 0.013(2) -0.008(2) C12 0.042(3) 0.038(3) 0.056(2) 0.002(2) 0.016(2) -0.006(2) C13 0.058(3) 0.038(3) 0.086(4) -0.004(2) 0.017(3) -0.014(3) C14 0.074(6) 0.028(4) 0.121(8) 0 0.028(6) 0 N4 0.054(3) 0.050(3) 0.055(3) -0.001(2) 0.021(2) -0.016(2) O1 0.049(2) 0.060(2) 0.048(2) -0.002(2) 0.015(2) -0.007(2) O2 0.071(3) 0.086(3) 0.136(4) 0.001(2) 0.060(3) 0.022(3) O3 0.060(2) 0.077(3) 0.060(2) 0.005(2) 0.011(2) -0.002(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Co1 0.5 0.231000(10) 0.25 0.0364(3) N1 0.4065(2) 0.3804(3) 0.1782(3) 0.0410(10) N2 0.4156(2) 0.1769(3) 0.0991(3) 0.0400(10) N3 0.5 0.0461(4) 0.25 0.0430(10) C1 0.4347(3) 0.4906(4) 0.3438(4) 0.058(2) C2 0.3952(3) 0.4784(4) 0.2255(4) 0.047(2) C3 0.3461(3) 0.5683(4) 0.1661(5) 0.058(2) C4 0.3078(3) 0.5561(4) 0.0582(5) 0.064(2) C5 0.3153(3) 0.4540(4) 0.0099(7) 0.051(2) C6 0.3650(3) 0.3680(4) 0.0723(3) 0.041(2) C7 0.3722(3) 0.2544(4) 0.0269(3) 0.040(2) C8 0.3357(3) 0.2248(5) -0.0813(4) 0.052(2) C9 0.3440(3) 0.1147(5) -0.1117(4) 0.061(2) C10 0.3853(3) 0.0338(4) -0.0364(4) 0.057(2) C11 0.4190(3) 0.0672(4) 0.0684(4) 0.044(2) C12 0.4616(3) -0.0108(4) 0.1591(4) 0.046(2) C13 0.4610(3) -0.1304(4) 0.1560(5) 0.063(2) C14 0.5 -0.1893(6) 0.25 0.076(4) N4 0.6548(3) 0.2077(4) 0.1865(3) 0.052(2) O1 0.5772(2) 0.2202(3) 0.1460(3) 0.0530(10) O2 0.6996(3) 0.2646(4) 0.1542(4) 0.091(2) O3 0.6839(2) 0.1334(3) 0.2573(3) 0.069(2) H1A 0.4643 0.4209 0.3717 0.080 H1B 0.4727 0.5539 0.3573 0.080 H1C 0.3956 0.5051 0.3780 0.080 H3A 0.3410 0.6381 0.2016 0.080 H4A 0.2747 0.6198 0.0209 0.080 H5A 0.2887 0.4480 -0.0661 0.080 H8A 0.3031 0.2801 -0.1321 0.080 H9A 0.3302 0.0956 -0.1857 0.080 H10A 0.3831 -0.0467 -0.0539 0.080 H13A 0.4309 -0.1694 0.0906 0.080 H14A 0.5 -0.2718 0.25 0.080 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Co1 N2 . 71.60(10) yes N1 Co1 N3 . 137.90(10) yes N2 Co1 N3 . 72.80(10) yes N1 Co1 O1 . 105.40(10) yes N2 Co1 O1 . 75.90(10) yes N3 Co1 O1 . 86.80(10) yes N1 Co1 N1 2_655 84.2(2) yes N2 Co1 N1 2_655 138.90(10) yes O1 Co1 N1 2_655 79.40(10) yes N4 Co1 N2 2_655 145.7(2) yes O1 Co1 N2 2_655 102.20(10) yes O1 Co1 O1 2_655 173.7(2) yes Co1 N1 C2 . 128.9(3) no Co1 N1 C6 . 112.7(3) no C2 N1 C6 . 118.1(4) no Co1 N2 C7 . 120.6(3) no Co1 N2 C11 . 118.7(3) no C7 N2 C11 . 119.2(3) no Co1 N3 C12 . 119.6(3) no C12 N3 C12 2_655 120.8(5) no N1 C2 C1 . 119.4(4) no N1 C2 C3 . 121.4(4) no C1 C2 C3 . 119.3(5) no C2 C3 C4 . 119.5(5) no C3 C4 C5 . 119.7(5) no C4 C5 C6 . 118.5(4) no N1 C6 C5 . 122.8(4) no N1 C6 C7 . 115.9(4) no C5 C6 C7 . 121.3(4) no N2 C7 C6 . 114.2(4) no N2 C7 C8 . 120.9(4) no C6 C7 C8 . 124.8(4) no C7 C8 C9 . 118.8(4) no C8 C9 C10 . 120.1(5) no C9 C10 C11 . 118.6(5) no N2 C11 C10 . 122.1(4) no N2 C11 C12 . 112.9(4) no C10 C11 C12 . 125.0(4) no N3 C12 C11 . 112.8(4) no N3 C12 C13 . 121.2(4) no C11 C12 C13 . 126.0(4) no C12 C13 C14 . 118.1(5) no C13 C14 C13 2_655 120.7(7) no O1 N4 O2 . 120.3(4) no O1 N4 O3 . 119.0(5) no O2 N4 O3 . 120.7(4) no Co1 O1 N4 . 121.1(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 N1 . . 2.336(3) yes Co1 N2 . . 2.127(3) yes Co1 N3 . . 2.144(5) yes Co1 O1 . . 2.259(4) yes N1 C2 . . 1.350(6) no N1 C6 . . 1.352(5) no N2 C7 . . 1.339(5) no N2 C11 . . 1.346(6) no N3 C12 . . 1.337(5) no C1 C2 . . 1.495(7) no C2 C3 . . 1.401(6) no C3 C4 . . 1.367(8) no C4 C5 . . 1.378(8) no C5 C6 . . 1.388(6) no C6 C7 . . 1.476(6) no C7 C8 . . 1.404(6) no C8 C9 . . 1.364(8) no C9 C10 . . 1.377(7) no C10 C11 . . 1.373(7) no C11 C12 . . 1.485(6) no C12 C13 . . 1.388(7) no C13 C14 . . 1.380(7) no N4 O1 . . 1.269(5) no N4 O2 . . 1.212(7) no N4 O3 . . 1.249(6) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139056461