Gold and Silver Complexes with the Ferrocenyl Phosphine FcCH2PPh2 [Fc = (η5-C5H5)Fe(η5-C5H4)]
Eva M. Barranco; Olga Crespo; M. Concepción Gimeno; Antonio Laguna; Peter G. Jones; Birte Ahrens; Inorganic Chemistry 39 (2000) 680–687; doi:10.1021/ic9905446

data_4300045
_publ_section_title
;
Gold and Silver Complexes with the Ferrocenyl Phosphine FcCH2PPh2 [Fc =
(\h5-C5H5)Fe(\h5-C5H4)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              680
_journal_page_last               687
_journal_paper_doi               10.1021/ic9905446
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C71 H65 Ag Cl2 F3 Fe3 O3 P3 S'
_chemical_formula_weight         1494.52
_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                 93.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.692(3)
_cell_length_b                   18.467(4)
_cell_length_c                   28.693(6)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      4.5
_cell_volume                     6715(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       /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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.2009
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9408
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dull orange'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                3811
_reflns_number_total             8750
_reflns_threshold_expression     >2sigma(I)
_cod_original_cell_volume        6716(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300045