Chlorido[1-(diphenylphosphanyl)cobaltocenium]gold(I) hexafluoridophosphate
Wu, Xiang-Hua; Acta Crystallographica Section E 67 (2011) m798–; doi:10.1107/S1600536811018769

data_2230357
_publ_section_title
;
 Chlorido[1-(diphenylphosphanyl)cobaltocenium]gold(I)
 hexafluoridophosphate
;
_journal_coeditor_code           HY2423
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m798
_journal_paper_doi               10.1107/S1600536811018769
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Au Co (C5 H5) (C17 H14 P) Cl] P F6'
_chemical_formula_moiety         'C22 H19 Au Cl Co P +, F6 P -'
_chemical_formula_sum            'C22 H19 Au Cl Co F6 P2'
_chemical_formula_weight         750.66
_chemical_name_systematic
;
Chlorido[1-(diphenylphosphanyl)cobaltocenium]gold(I) hexafluoridophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.577(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5565(14)
_cell_length_b                   14.8537(14)
_cell_length_c                   27.983(3)
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.24
_cell_volume                     4761.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.1826
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24437
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    7.154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.363
_refine_diff_density_min         -1.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0706P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                4190
_reflns_number_total             4680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2423.cif
_cod_data_source_block           I
_cod_original_cell_volume        4761.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230357
_cod_database_fobs_code          2230357