Crystal Structures of 3,3′,5,5′-Tetrabromo-4,4′-bipyridine and Co(II) Coordination Polymer Based Thereon
Sakhapov, Ilyas F.; Zagidullin, Almaz A.; Dobrynin, Alexey B.; Litvinov, Igor A.; Yakhvarov, Dmitry G.; Bondarenko, Mikhail A.; Novikov, Alexander S.; Fedin, Vladimir P.; Adonin, Sergey A.; Crystals 13 (2023) 704–; doi:10.3390/cryst13040704

data_1569036
_publ_section_title
;
 Crystal Structures of
 3,3&#x2032;,5,5&#x2032;-Tetrabromo-4,4&#x2032;-bipyridine and Co(II)
 Coordination Polymer Based Thereon
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              704
_journal_paper_doi               10.3390/cryst13040704
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C12 H12 Br4 Co N4 O8'
_chemical_formula_weight         718.83
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 132.282(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3716(10)
_cell_length_b                   11.4111(6)
_cell_length_c                   13.2287(12)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.34
_cell_measurement_theta_min      2.33
_cell_volume                     2051.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.384
_diffrn_reflns_theta_min         2.330
_exptl_absorpt_coefficient_mu    8.674
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.3308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0312P)^2^+0.3993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4079
_reflns_number_total             4908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           IlyasSakh5_0ma_a
_cod_original_cell_volume        2051.8(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1569036
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              3598
_shelx_hkl_checksum              6588