Triphenylphosphonium trichlorido(triphenylphosphane-κP)cobaltate(II) benzene disolvate
Ndima, Lubabalo; Hosten, Eric Cyriel; Betz, Richard; IUCrData 9 (2024) x241121–; doi:10.1107/S2414314624011210

data_1573262
_publ_section_title
;
 Triphenylphosphonium trichlorido(triphenylphosphane-\kP)cobaltate(II)
 benzene disolvate
;
_journal_coeditor_code           WM4224
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241121
_journal_paper_doi               10.1107/S2414314624011210
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '(C18 H16 P) [Co Cl3 (C18 H15 P)], 2C6 H6'
_chemical_formula_moiety         'C18 H16 P +, C18 H15 Cl3 Co P -, 2(C6 H6)'
_chemical_formula_sum            'C48 H43 Cl3 Co P2'
_chemical_formula_weight         847.04
_chemical_name_common
;
Triphenylphosphonium trichloridotriphenylphosphanecobaltate(II) benzene
solvate
;
_chemical_name_systematic
;
Triphenylphosphonium trichlorido(triphenylphosphane-\k<i>P</i>)cobaltate(II)
benzene disolvate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 96.1058(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1017(5)
_cell_length_b                   12.6011(7)
_cell_length_c                   30.7804(17)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.59
_cell_volume                     4281.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al</i>,
2020)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            152138
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.094
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.389
_refine_ls_extinction_coef       0.00096(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10618
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+2.5132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                9173
_reflns_number_total             10618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4224.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573262
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.878
_shelx_hkl_checksum              7575
_shelx_res_checksum              31636