[1,1'-Bis(diphenylphosphanyl)cobaltocenium-κ^2^<i>P</i>,<i>P</i>'](η^5^-cyclopentadienyl){2-[4-(4-ethynylphenyl)phenyl]ethynyl-κ<i>C</i>}ruthenium(II) hexafluoridophosphate
Zeng, Ling-Zhen; Wu, Yun-Ying; Tian, Guang-Xuan; Li, Zhen; Acta Crystallographica Section E 69 (2013) m607–; doi:10.1107/S1600536813028195

data_2238745
_publ_section_title
;
 [1,1'-Bis(diphenylphosphanyl)cobaltocenium-\k^2^<i>P</i>,<i>P</i>'](\h^5^-cyclopentadienyl){2-[4-(4-ethynylphenyl)phenyl]ethynyl-\k<i>C</i>}ruthenium(II)
 hexafluoridophosphate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m607
_journal_paper_doi               10.1107/S1600536813028195
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co Ru (C5 H5) (C16 H9) (C17 H14 P)2] P F6'
_chemical_formula_moiety         'C55 H42 Co P2 Ru, F6 P'
_chemical_formula_sum            'C55 H42 Co F6 P3 Ru'
_chemical_formula_weight         1069.80
_chemical_name_systematic
;[1,1'-Bis(diphenylphosphanyl)cobaltocenium-\k^2^<i>P</i>,<i>P</i>'](\h^5^-cyclopentadienyl){2-[4-(4-ethynylphenyl)phenyl]ethynyl-\k<i>C</i>}ruthenium(II)
hexafluoridophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.481(5)
_cell_length_b                   22.052(7)
_cell_length_c                   14.482(5)
_cell_measurement_reflns_used    9162
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.24
_cell_volume                     4619(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX 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  0.1239
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53044
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8479
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.823
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                7027
_reflns_number_total             10985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2638.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238745