Crystal structure of bis(acetonyltriphenylphosphonium) tetrachloridocobaltate(II)
Diop, Mouhamadou Birame; Diop, Libasse; Oliver, Allen G.; Acta Crystallographica Section E 71 (2015) m209–m210; doi:10.1107/S2056989015019180

data_2241295
_publ_section_title
;
 Crystal structure of bis(acetonyltriphenylphosphonium)
 tetrachloridocobaltate(II)
;
_journal_coeditor_code           WM5224
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m209
_journal_page_last               m210
_journal_paper_doi               10.1107/S2056989015019180
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C21 H20 O P)2 [Co Cl4]'
_chemical_formula_moiety         '2(C21 H20 O P +), Cl4 Co 2-'
_chemical_formula_sum            'C42 H40 Cl4 Co O2 P2'
_chemical_formula_weight         839.41
_chemical_name_systematic
;
Bis(acetonyltriphenylphosphonium) tetrachloridocobaltate(II)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_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                   18.758(3)
_cell_length_b                   15.769(2)
_cell_length_c                   27.157(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.25
_cell_volume                     8033(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa X8-APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            148135
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         1.500
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0470P)^2^+5.1834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                8207
_reflns_number_total             10073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5224sup1.cif
_cod_data_source_block           I
_cod_database_code               2241295
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              62512
_shelx_res_checksum              23859
_cod_database_fobs_code 2241295