Crystal structure of catena-poly[[diaquadiimidazolecobalt(II)]-μ2-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato]
Kumagai, Hitoshi; Kawata, Satoshi; Ogihara, Nobuhiro; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1217–1220; doi:10.1107/S2056989024009915

data_2023300
_publ_section_title
;
 Crystal structure of
 catena-poly[[diaquadiimidazolecobalt(II)]-\m2-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato]
;
_journal_coeditor_code           JP2013
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1217
_journal_page_last               1220
_journal_paper_doi               10.1107/S2056989024009915
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co (C8 Br4 O4) (C3 H4 N2)2 (H2 O1)2]'
_chemical_formula_moiety         'C14 H12 Br4 Co N4 O6'
_chemical_formula_sum            'C14 H12 Br4 Co N4 O6'
_chemical_formula_weight         710.85
_chemical_name_systematic
<i>catena</i>-Poly[[diaquadiimidazolecobalt(II)]-\m~2~-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato]
_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_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 121.853(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8050(7)
_cell_length_b                   12.2925(6)
_cell_length_c                   10.8938(5)
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.31
_cell_volume                     2138.98(18)
_computing_cell_refinement
;
RAPID AUTO (Rigaku, 1995)
;
_computing_data_collection
;
RAPID AUTO (Rigaku, 1995)
;
_computing_data_reduction
;
RAPID AUTO (Rigaku, 1995)
;
_computing_molecular_graphics
;
CrystalStructure 4.3 (Rigaku, 2019)
;
_computing_publication_material
;
CrystalStructure 4.3 (Rigaku, 2019)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>Superflip</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10419
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.315
_exptl_absorpt_coefficient_mu    8.313
_exptl_absorpt_correction_T_max  0.007
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_description       Block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.8085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2277
_reflns_number_total             2448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        2138.97(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023300
_shelx_estimated_absorpt_t_min   0.082
_shelx_estimated_absorpt_t_max   0.082
_shelx_hkl_checksum              16628
_shelx_res_checksum              24902