Crystal structure of diaquabis(2-(3-bromophenyl)-5-carboxy-1H-imidazol-4-carboxylato-κ2 O,N) cobalt(II) trihydrate, C22H22Br2CoN4O13
Ding, Rui-Fang; Sun, Shan-Shan; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 785–787; doi:10.1515/ncrs-2015-0267

data_8107005
_publ_section_title
;
 Crystal structure of
 diaquabis(2-(3-bromophenyl)-5-carboxy-1H-imidazol-4-carboxylato-\k2 O,N)
 cobalt(II) trihydrate, C22H22Br2CoN4O13
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              785
_journal_page_last               787
_journal_paper_doi               10.1515/ncrs-2015-0267
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C22 H22 Br2 Co N4 O13'
_chemical_formula_sum            'C22 H22 Br2 Co N4 O13'
_chemical_formula_weight         769.19
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.725(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2953(19)
_cell_length_b                   14.9696(19)
_cell_length_c                   12.4221(15)
_cell_measurement_reflns_used    2207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.47
_cell_volume                     2841.0(6)
_computing_cell_refinement       APEX2-2005
_computing_data_collection       APEX2-2005
_computing_data_reduction        'SAINT-2005 '
_computing_molecular_graphics    'SHELXTL-2008 [13]'
_computing_publication_material  'SHELXTL-2008 [13]'
_computing_structure_refinement  'SHELXTL-2008 [13]'
_computing_structure_solution    'SHELXTL-2008 [13]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7112
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.6052
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0532P)^2^+1.4197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1990
_reflns_number_total             2510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0267_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107005