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_4300040
_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            'C23 H21 Au Cl Fe P'
_chemical_formula_weight         616.63
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.35(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.886(3)
_cell_length_b                   17.539(4)
_cell_length_c                   11.867(3)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      3.5
_cell_volume                     2030.3(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5922
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.148
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2648
_reflns_number_total             3564
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300040