Two new Co^II^ coordination polymers with multifunctional 5-amino-2,4,6-tribromoisophthalic acid and flexible isomeric bis(imidazole) ligands: preparation, crystal structure and characterization
Su, Chang-Kai; Zhang, Kou-Lin; Acta Crystallographica Section C 74 (2018) 504–512; doi:10.1107/S2053229618004382

data_2021080
_publ_section_title
;
 Two new Co^II^ coordination polymers with multifunctional
 5-amino-2,4,6-tribromoisophthalic acid and flexible isomeric
 bis(imidazole) ligands: preparation, crystal structure and
 characterization
;
_journal_coeditor_code           YF3136
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              504
_journal_page_last               512
_journal_paper_doi               10.1107/S2053229618004382
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co (C8 H2 Br3 N O4) (C14 H14 N4)]'
_chemical_formula_moiety         'C22 H16 Br3 Co N5 O4'
_chemical_formula_sum            'C22 H16 Br3 Co N5 O4'
_chemical_formula_weight         713.06
_chemical_name_systematic
Poly[(\m-5-amino-2,4,6-tribromobenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^)[\m-1,2-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>:<i>N</i>']cobalt(II)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1342(14)
_cell_length_b                   17.938(2)
_cell_length_c                   28.071(4)
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2604
_cell_measurement_theta_min      2.3839
_cell_volume                     5103.0(12)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2017 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24400
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    5.409
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0279P)^2^+0.4621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                3886
_reflns_number_total             5858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3136sup1.cif
_cod_data_source_block           2
_cod_database_code               2021080
_shelx_hkl_checksum              81908
_shelx_res_checksum              34179
_cod_database_fobs_code 2021080