Valence tautomerism in a cobalt–dioxolene complex containing an imidazolic ancillary ligand
Moledo Vicente Guedes, Anderson; Sodré de Abreu, Leandro; Maldonado, Igor Antunes Vogel; Fernandes, William Silva; Cardozo, Thiago Messias; A. Allão Cassaro, Rafael; Scarpellini, Marciela; Poneti, Giordano; RSC Advances 13 (2023) 20050–20057; doi:10.1039/D3RA03235C

data_7246984
_publ_section_title
;
 Valence tautomerism in a cobalt--dioxolene complex containing an
 imidazolic ancillary ligand
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              20050
_journal_page_last               20057
_journal_paper_doi               10.1039/D3RA03235C
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C23 H22 Cl4 Co N6 O2 1+, P F6 1-, O'
_chemical_formula_sum            'C23 H22 Cl4 Co F6 N6 O3 P'
_chemical_formula_weight         776.16
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-13 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8538(5)
_cell_length_b                   19.1183(10)
_cell_length_c                   17.5365(8)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.30
_cell_volume                     2963.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            99627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.130
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0357P)^2^+4.3197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4714
_reflns_number_total             5626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra03235c2.cif
_cod_data_source_block           mo_CoBimipyTCLCat_3_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246984
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              58421
_shelx_hkl_checksum              4006