1-Diphenylphosphino-1'-(diphenylphosphinoyl)cobaltocenium hexafluoridophosphate
Wu, Xiang-Hua; Guo, Rui; Jin, Shan; Yu, Guang-Ao; Liu, Sheng-Hua; Acta Crystallographica Section E 64 (2008) m1247–; doi:10.1107/S1600536808027992

data_2219645
_publ_section_title
;
 1-Diphenylphosphino-1'-(diphenylphosphinoyl)cobaltocenium
 hexafluoridophosphate
;
_journal_coeditor_code           LH2674
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1247
_journal_paper_doi               10.1107/S1600536808027992
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C17 H14 O P) (C17 H14 P)] P F6'
_chemical_formula_moiety         'C34 H28 Co O P2 + , P F6 -'
_chemical_formula_sum            'C34 H28 Co F6 O P3'
_chemical_formula_weight         718.40
_chemical_name_systematic
;
1-Diphenylphosphino-1-(diphenylphosphinoyl)cobaltocenium
hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.94
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0364(14)
_cell_length_b                   10.7014(13)
_cell_length_c                   24.973(3)
_cell_measurement_reflns_used    3441
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.54
_cell_volume                     3121.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w 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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33887
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                3990
_reflns_number_total             7444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2674.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219645
_cod_database_fobs_code          2219645