#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008238.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_2008238 loop_ _publ_author_name 'Okabe, Nobuo ' 'Adachi, Yukari' _publ_contact_author ; Nobuo Okabe Faculty of Pharmaceutical Sciences Kinki University Kowakae 3-4-1 Higashiosaka Osaka 577 Japan ; _publ_section_title ; Bis[2-hydroxy-3-(1H-imidazol-4-yl)propionato]cobalt(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 302 _journal_page_last 304 _journal_paper_doi 10.1107/S0108270198013614 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Co(C6 H7 N2 O3)2]' _chemical_formula_moiety (C6H7N2O3)~2~Co _chemical_formula_sum 'C12 H14 Co N4 O6' _chemical_formula_weight 369.2 _space_group_IT_number 18 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _atom_type_scat_source ; International Tables for X-ray Crystallography Vol.IV ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.735(2) _cell_length_b 13.310(2) _cell_length_c 5.2050(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 25.00 _cell_measurement_theta_min 24.65 _cell_volume 743.7(2) _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 'ORTEPII (Johnson, 1976)' _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1990) and DIRDIF (Beurskens, 1984)' _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1037 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% none _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.185 _exptl_absorpt_correction_T_max 0.701 _exptl_absorpt_correction_T_min 0.638 _exptl_absorpt_correction_type \y-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_meas ? _exptl_crystal_description pillar _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.36 _refine_diff_density_min -0.84 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.25 _refine_ls_hydrogen_treatment mixed _refine_ls_number_parameters 105 _refine_ls_number_reflns 1022 _refine_ls_R_factor_obs 0.032 _refine_ls_shift/esd_max 0.002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.048 _reflns_number_observed 1022 _reflns_number_total 1037 _reflns_observed_criterion 'I > 0' _cod_data_source_file da1037.cif _cod_data_source_block IMACO _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(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 = 4F~o~^2^/\s^2^(F~o~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2008238 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,+z 1/2+x,1/2-y,-z 1/2-x,1/2+y,-z 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 0.0181(3) 0.0177(3) 0.0177(3) -0.00300(10) 0 0 O1 0.0235(8) 0.0370(10) 0.0360(10) -0.0082(8) 0.0066(8) 0.0007(9) O2 0.0207(7) 0.037(2) 0.0189(7) -0.0070(10) 0.0006(7) -0.0025(9) O3 0.0266(8) 0.028(2) 0.0168(6) -0.0060(10) -0.0030(7) 0.0044(8) N1 0.0380(10) 0.0220(10) 0.0510(10) 0.0040(10) 0.0000(10) 0.0070(10) N3 0.0248(9) 0.0200(10) 0.0360(10) -0.0013(8) -0.0034(9) 0.0017(9) C2 0.0280(10) 0.0250(10) 0.045(2) 0.0040(10) -0.0020(10) 0.0050(10) C4 0.0280(10) 0.0190(10) 0.0290(10) -0.0030(10) 0.0000(10) -0.0020(10) C5 0.0330(10) 0.0220(10) 0.046(2) -0.0050(10) 0.0010(10) -0.0030(10) C6 0.0290(10) 0.0270(10) 0.0290(10) -0.0060(10) -0.0080(10) -0.0020(10) C7 0.0210(10) 0.0220(10) 0.0220(10) -0.0040(10) -0.0020(10) 0.0014(9) C8 0.0240(10) 0.0150(10) 0.0230(10) -0.0012(9) 0.0010(10) 0.0029(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co1 0 0.5 0.24429(7) O1 -0.3545(2) 0.4676(1) 0.5095(4) O2 -0.1566(2) 0.5156(2) 0.4873(4) O3 -0.1520(2) 0.5129(3) -0.0075(3) N1 -0.0232(2) 0.1864(2) 0.3743(5) N3 -0.0353(2) 0.3446(1) 0.2558(4) C2 0.0346(2) 0.2758(2) 0.3679(6) C4 -0.1453(2) 0.2964(2) 0.1871(5) C5 -0.1371(2) 0.1987(2) 0.2619(6) C6 -0.2494(2) 0.3483(2) 0.0480(5) C7 -0.2568(2) 0.4612(2) 0.1007(5) C8 -0.2584(2) 0.4831(2) 0.3898(4) H1 0.0090 0.1259 0.4439 H2 0.1154 0.2880 0.4356 H3 -0.1990 0.1483 0.2390 H4 -0.2377 0.3387 -0.1309 H5 -0.3257 0.3185 0.0998 H6 -0.3310 0.4871 0.0262 H7 -0.1452 0.5083 -0.1780 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 O2 Co1 O2 2_565 106.50(10) no O2 Co1 O3 . 75.37(8) yes O2 Co1 O3 2_565 178.00(10) no O2 Co1 N3 . 86.30(10) yes O2 Co1 N3 2_565 91.70(10) no O3 Co1 O3 2_565 102.80(10) no O3 Co1 N3 . 87.60(10) yes O3 Co1 N3 2_565 94.40(10) no N3 Co1 N3 2_565 176.70(10) no Co1 O2 C8 . 114.1(2) yes Co1 O3 C7 . 109.00(10) yes C2 N1 C5 . 107.4(2) yes Co1 N3 C2 . 126.3(2) yes Co1 N3 C4 . 126.8(2) yes C2 N3 C4 . 106.0(2) yes N1 C2 N3 . 111.3(2) yes N3 C4 C5 . 108.2(2) yes N3 C4 C6 . 123.0(2) yes C5 C4 C6 . 128.8(2) yes N1 C5 C4 . 107.2(2) yes C4 C6 C7 . 113.9(2) yes O3 C7 C6 . 111.1(2) yes O3 C7 C8 . 107.7(2) yes C6 C7 C8 . 111.3(2) yes O1 C8 O2 . 125.1(2) yes O1 C8 C7 . 118.5(2) yes O2 C8 C7 . 116.3(2) yes Co1 O3 H7 . 123.47 no C7 O3 H7 . 114.93 no C2 N1 H1 . 126.44 no C5 N1 H1 . 126.31 no N1 C2 H2 . 124.40 no N3 C2 H2 . 124.28 no N1 C5 H3 . 126.50 no C4 C5 H3 . 126.31 no C4 C6 H4 . 108.26 no C4 C6 H5 . 108.25 no C7 C6 H4 . 108.40 no C7 C6 H5 . 108.35 no H4 C6 H5 . 109.68 no O3 C7 H6 . 108.94 no C6 C7 H6 . 108.98 no C8 C7 H6 . 108.77 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 O2 . . 2.114(2) yes Co1 O3 . . 2.100(2) yes Co1 N3 . . 2.103(2) yes O1 C8 . . 1.223(3) yes O2 C8 . . 1.280(3) yes O3 C7 . . 1.434(3) yes N1 C2 . . 1.342(3) yes N1 C5 . . 1.365(4) yes N3 C2 . . 1.321(3) yes N3 C4 . . 1.390(3) yes C4 C5 . . 1.361(4) yes C4 C6 . . 1.500(3) yes C6 C7 . . 1.530(3) yes C7 C8 . . 1.533(3) yes O3 H7 . . 0.893 no N1 H1 . . 0.948 no C2 H2 . . 0.951 no C5 H3 . . 0.952 no C6 H4 . . 0.948 no C6 H5 . . 0.950 no C7 H6 . . 0.951 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1 O1 3_556 0.948 1.937 2.800(3) 150.30 yes O3 H7 O2 1_554 0.893 1.749 2.631(3) 168.76 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag Co(1) O(2) C(8) O(1) 165.9(2) no Co(1) O(2) C(8) C(7) -13.2(3) no Co(1) O(3) C(7) C(6) -81.8(2) no Co(1) O(3) C(7) C(8) 40.3(3) no Co(1) N(3) C(2) N(1) 170.5(2) no Co(1) N(3) C(4) C(5) -170.1(2) no Co(1) N(3) C(4) C(6) 11.3(3) no O(1) C(8) C(7) O(3) 162.5(2) no O(1) C(8) C(7) C(6) -75.5(3) no O(2) Co(1) O(2) C(8) -151.2(3) no O(2) Co(1) O(3) C(7) -37.1(2) no O(2) Co(1) N(3) C(2) -111.5(2) no O(2) Co(1) N(3) C(4) 56.8(2) no O(2) Co(1) N(3) C(2) -5.0(2) no O(2) Co(1) N(3) C(4) 163.2(2) no O(2) C(8) C(7) O(3) -18.3(3) no O(2) C(8) C(7) C(6) 103.7(3) no O(3) Co(1) O(2) C(8) 28.00(10) no O(3) Co(1) O(3) C(7) 143.7(3) no O(3) Co(1) N(3) C(2) 173.1(2) no O(3) Co(1) N(3) C(4) -18.7(2) no O(3) Co(1) N(3) C(2) 70.4(2) no O(3) Co(1) N(3) C(4) -121.3(2) no O(3) C(7) C(6) C(4) 68.0(3) no N(1) C(2) N(3) C(4) 0.6(3) no N(1) C(5) C(4) N(3) -0.3(3) no N(1) C(5) C(4) C(6) 178.1(2) no N(3) Co(1) O(2) C(8) -60.5(2) no N(3) Co(1) O(2) C(8) 122.1(2) no N(3) Co(1) O(3) C(7) 49.7(2) no N(3) Co(1) O(3) C(7) -127.7(2) no N(3) Co(1) N(3) C(2) -58.2(2) no N(3) Co(1) N(3) C(4) 110.1(2) no N(3) C(2) N(1) C(5) -0.5(4) no N(3) C(4) C(6) C(7) -28.3(3) no C(2) N(1) C(5) C(4) 0.5(3) no C(2) N(3) C(4) C(5) 0.0(3) no C(2) N(3) C(4) C(6) -178.5(2) no C(4) C(6) C(7) C(8) -52.0(3) no C(5) C(4) C(6) C(7) 153.5(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139056469