Crystal structure of bis[(((4-fluorophenyl)amino)methyl)triphenylphosphonium] tetrachloridocobaltate(II), C50H44Cl4CoF2N2P2
Kanchanadevi, S.; Fronczek, Frank R.; Arun, V.; Mahalingam, V.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 401–403; doi:10.1515/ncrs-2018-0288

data_8105659
_publ_section_title
;
 Crystal structure of
 bis[(((4-fluorophenyl)amino)methyl)triphenylphosphonium]
 tetrachloridocobaltate(II), C50H44Cl4CoF2N2P2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              401
_journal_page_last               403
_journal_paper_doi               10.1515/ncrs-2018-0288
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         '2(C25 H22 F N P), Cl4 Co '
_chemical_formula_sum            'C50 H44 Cl4 Co F2 N2 P2'
_chemical_formula_weight         973.54
_chemical_name_systematic
;
Bis [{[(4-fluorophenyl)amino]methyl}(triphenyl)phosphanium]
tetrachloro-Cobaltate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4662(6)
_cell_length_b                   15.2888(5)
_cell_length_c                   33.2661(10)
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    180.0(5)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.52
_cell_volume                     9391.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            198347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.910
_diffrn_reflns_theta_min         1.648
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0339P)^2^+7.7189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10091
_reflns_number_total             12366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0288_suppl.cif
_cod_data_source_block           1SKD
_cod_database_code               8105659
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.800