Synthesis, characterization, magnetic anisotropy and catalytic behaviors of a cobalt complex of S,S′-bis(2-pyridylmethyl)-1,2-thiobenzene
Liu, Wei-Xia; Xie, Zhen-Lang; Zhan, Jun-Zheng; Zhan, Shu-Zhong; Wu, Song-Ping; Inorganica Chimica Acta 503 (2020) 119400–; doi:10.1016/j.ica.2019.119400

data_1565309
_publ_section_title
;
 Synthesis, characterization, magnetic anisotropy and catalytic behaviors
 of a cobalt complex of S,S&#x2032;-bis(2-pyridylmethyl)-1,2-thiobenzene
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119400
_journal_paper_doi               10.1016/j.ica.2019.119400
_journal_volume                  503
_journal_year                    2020
_chemical_formula_sum            'C18 H16 Br2 Co N2 S2'
_chemical_formula_weight         543.20
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 126.815(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.664(2)
_cell_length_b                   19.9347(15)
_cell_length_c                   13.9132(10)
_cell_measurement_reflns_used    1470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9460
_cell_measurement_theta_min      4.0820
_cell_volume                     3922.2(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.1231
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9378
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.237
_diffrn_reflns_theta_min         3.533
_exptl_absorpt_coefficient_mu    5.167
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+20.2249P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2332
_reflns_number_total             4512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-503-119400.cif
_cod_data_source_block           a
_cod_original_cell_volume        3922.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565309
_shelxl_version_number           2013-2
_shelx_res_checksum              59122
_shelx_hkl_checksum              25908