(η^5^-Cyclopentadienyl)bis(triphenylphosphane)cobalt(I)–toluene–<i>n</i>-hexane (1/0.20/0.25)
Hapke, Marko; Spannenberg, Anke; Acta Crystallographica Section E 65 (2009) m93–; doi:10.1107/S1600536808042268

data_2220552
_publ_section_title
;(\h^5^-Cyclopentadienyl)bis(triphenylphosphane)cobalt(I)--toluene--<i>n</i>-hexane
 (1/0.20/0.25)
;
_journal_coeditor_code           IM2092
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m93
_journal_paper_doi               10.1107/S1600536808042268
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C5 H5) (C18 H15 P1)2], 0.2C7 H8, 0.25C6 H14'
_chemical_formula_moiety         'C41 H35 Co P2, 0.2(C7 H8), 0.25(C6 H14)'
_chemical_formula_sum            'C43.9 H40.1 Co P2'
_chemical_formula_weight         688.53
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)bis(triphenylphosphane)cobalt(I)--toluene--
<i>n</i>-hexane (1/0.20/0.25)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.543(2)
_cell_angle_beta                 75.093(2)
_cell_angle_gamma                89.691(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5496(3)
_cell_length_b                   18.2220(5)
_cell_length_c                   19.0367(5)
_cell_measurement_reflns_used    41669
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      1.53
_cell_volume                     3529.72(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48156
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.8677
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13135
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                9423
_reflns_number_total             13135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2092.cif
_cod_data_source_block           I
_cod_original_cell_volume        3529.7(2)
_cod_original_formula_sum        'C43.9 H40.1 Co1 P2'
_cod_database_code               2220552
_cod_database_fobs_code          2220552