Synthesis, structure and property of cobalt(II) complexes with 3,5-di(1H-imidazol-1-yl)benzoic acid
Su, Zhi; Bai, Zheng-Shuai; Xu, Jing; Okamura, Taka-aki; Liu, Guang-Xiang; Chu, Qian; Wang, Xiao-Feng; Sun, Wei-Yin; Ueyama, Norikazu; CrystEngComm 11 (2009) 873–; doi:10.1039/b822394g

data_7200809
_publ_section_title
;
 Synthesis, structure and property of cobalt(II) complexes with
 3,5-di(1H-imidazol-1-yl)benzoic acid
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              873
_journal_paper_doi               10.1039/b822394g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C13 H13 Cl Co N4 O8'
_chemical_formula_sum            'C13 H13 Cl Co N4 O8'
_chemical_formula_weight         447.65
_chemical_name_common            (Co(H2O)2(G1))(ClO4)
_chemical_name_systematic
;
[Co(H2O)2(G1)](ClO4)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.33(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.485(9)
_cell_length_b                   7.084(3)
_cell_length_c                   12.134(7)
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1629.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7668
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.7415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+2.4604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3305
_reflns_number_total             3477
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b822394g.txt
_cod_data_source_block           2
_cod_original_cell_volume        1629.7(13)
_cod_database_code               7200809