[<i>R</i>-(<i>R</i>*,<i>R</i>*)]-(η^5^-Cyclopentadienyl)[1,2-phenylenebis(methylphenylphosphine-<i>P</i>)](1-phenylphosphirane-<i>P</i>)iron(II) Hexafluorophosphate
Pabel, M.; Willis, A. C.; Wild, S. B.; Acta Crystallographica Section C 52 (1996) 557–559; doi:10.1107/S0108270195011784

data_2004666
_publ_section_title
;[<i>R</i>-(<i>R</i>*,<i>R</i>*)]-(\h^5^-Cyclopentadienyl)[1,2-phenylenebis(methylphenylphosphine-<i>P</i>)](1-phenylphosphirane-<i>P</i>)iron(II)
 Hexafluorophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              557
_journal_page_last               559
_journal_paper_doi               10.1107/S0108270195011784
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C5 H5)(C8 H9 P)(C20 H20 P2)] P F6'
_chemical_formula_moiety         'C33 H34 Fe P3 1+, F6 P 1- '
_chemical_formula_sum            'C33 H34 F6 Fe P4'
_chemical_formula_weight         724.36
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.575(2)
_cell_length_b                   14.454(3)
_cell_length_c                   18.365(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      13.0
_cell_volume                     3338.0(11)
_computing_cell_refinement
'Xtal3.2 LATCON (Hall, Flack & Stewart, 1992)'
_computing_data_collection       'Philips PW1100/20 software'
_computing_data_reduction        'Xtal3.2 DIFDAT ABSORB ADDREF SORTRF'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3315
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   'analytical (De Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       'fragment cleaved from block'
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.960
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         1809
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weighting scheme: see below'
_refine_ls_wR_factor_obs         0.0320
_reflns_number_observed          1809
_reflns_number_total             3315
_reflns_observed_criterion       I~net~>3\s(I~net~)
_cod_data_source_file            ta1051.cif
_cod_data_source_block           mxp6
_cod_original_cell_volume        3338.0(10)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C33 H34 F6 Fe P4 '
_cod_database_code               2004666