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_2021079
_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)2 (H2 O)], 4.75H2 O'
_chemical_formula_moiety         'C36 H32 Br3 Co N9 O5, 4.75H2 O'
_chemical_formula_sum            'C36 H41.5 Br3 Co N9 O9.75'
_chemical_formula_weight         1054.91
_chemical_name_systematic
'<i>catena</i>-Poly[[[(5-amino-2,4,6-tribromobenzene-1,3-dicarboxylato-\k<i>O</i>)aquacobalt(II)]-bis[\m-1,3-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>:<i>N</i>']] 4.75-hydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                71.118(4)
_cell_angle_beta                 87.070(4)
_cell_angle_gamma                80.730(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6773(15)
_cell_length_b                   13.0608(17)
_cell_length_c                   16.356(2)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4055
_cell_measurement_theta_min      2.4327
_cell_volume                     2130.0(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.989
_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  0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31096
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         1.667
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1061
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.723
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.405
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.3273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                7371
_reflns_number_total             9788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3136sup1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C36 H41.50 Br3 Co N9 O9.75'
_cod_database_code               2021079
_shelx_hkl_checksum              42732
_shelx_res_checksum              57879
_cod_database_fobs_code 2021079