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_1569035
_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_moiety         'C10 H4 Br4 N2'
_chemical_formula_sum            'C10 H4 Br4 N2'
_chemical_formula_weight         471.79
_chemical_name_systematic        '3,5,3',5'- tetrabromo-[4,4']bipyridine'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                103.034(2)
_cell_angle_beta                 96.915(2)
_cell_angle_gamma                92.460(2)
_cell_formula_units_Z            4
_cell_length_a                   7.8725(4)
_cell_length_b                   10.9122(6)
_cell_length_c                   15.6053(8)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.29
_cell_measurement_theta_min      2.59
_cell_volume                     1293.15(12)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.076
_diffrn_source                   'I\mS DIAMOND'
_exptl_absorpt_coefficient_mu    12.421
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.1013
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0485P)^2^+3.4364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6176
_reflns_number_total             7528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           shelx
_cod_database_code               1569035
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              9905
_shelx_hkl_checksum              29277