The double polymeric chain of catena-poly[(μ2-6-bromopyridine-3-carboxylato-κ2 O,O′) (6-bromopyridine-3-carboxylato-κ2 O,O′) (μ2-1,2-bis(4-pyridyl)ethylene-κ2 N:N′)cobalt(II)], C24H16CoBr2N4O4
Sokol, Vesna; Brajica, Lara; Mišura, Ozana; Đaković, Marijana; Paut, Andrea; Prkić, Ante; Kukovec, Boris-Marko; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 1181–1183; doi:10.1515/ncrs-2022-0460

data_8107328
_publ_section_title
;
 The double polymeric chain of
 catena-poly[(\m2-6-bromopyridine-3-carboxylato-\k2 O,O&#x2032;)
 (6-bromopyridine-3-carboxylato-\k2 O,O&#x2032;)
 (\m2-1,2-bis(4-pyridyl)ethylene-\k2 N:N&#x2032;)cobalt(II)],
 C24H16CoBr2N4O4
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1181
_journal_page_last               1183
_journal_paper_doi               10.1515/ncrs-2022-0460
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C24 H16 Br2 Co N4 O4'
_chemical_formula_weight         643.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 105.363(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1134(4)
_cell_length_b                   16.1731(6)
_cell_length_c                   13.7057(5)
_cell_measurement_reflns_used    7819
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.6050
_cell_measurement_theta_min      2.9490
_cell_volume                     2375.41(16)
_computing_cell_refinement
'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022) [1]'
_computing_data_collection
'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022) [1]'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2020) [4]'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_solution    'SHELXT (Sheldrick, 2015) [2]'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32374
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.416
_diffrn_reflns_theta_min         4.082
_exptl_absorpt_coefficient_mu    4.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0384P)^2^+1.7473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5169
_reflns_number_total             8150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0460_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107328
_shelx_res_checksum              42559
_shelx_hkl_checksum              5492