[η^5^-2-(Diphenylphosphino)-1-methylcyclopentadienyl](η^5^-methylcyclopentadienyl)cobalt(III) hexafluorophosphate
Chen, Yan; Yu, Guang-Ao; Meng, Xiang-Gao; Liu, Sheng-Hua; Acta Crystallographica Section E 63 (2007) m572–m573; doi:10.1107/S1600536807002759

data_2212038
_publ_section_title
;[\h^5^-2-(Diphenylphosphino)-1-methylcyclopentadienyl](\h^5^-methylcyclopentadienyl)cobalt(III)
 hexafluorophosphate
;
_journal_coeditor_code           BI2141
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m572
_journal_page_last               m573
_journal_paper_doi               10.1107/S1600536807002759
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C6 H7) (C18 H16 P)] P F6'
_chemical_formula_moiety         '[Co (C6 H7) (C18 H16 P)]+, P F6 -'
_chemical_formula_sum            'C24 H23 Co F6 P2'
_chemical_formula_weight         546.29
_chemical_name_systematic
;
(\h5-methylcyclopentadienyl)[\h5-2-(diphenylphosphino)
methylcyclopentadienyl]cobalt(III) 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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4454(6)
_cell_length_b                   22.8701(13)
_cell_length_c                   10.7218(6)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.37
_cell_volume                     2428.9(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16458
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4078
_reflns_number_total             5287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212038
_cod_database_fobs_code          2212038