Dicarbonyl(η^5^-pentamethylcyclopentadienyl)(triphenylphosphine)iron(II) hexafluorophosphate
Hiroshi Nakazawa; Masumi Itazaki; Mari Owaribe; Acta Crystallographica Section E 61 (2005) m1275–m1276; doi:10.1107/S1600536805017344

data_2206218
_publ_section_title
;
 Dicarbonyl(\h^5^-pentamethylcyclopentadienyl)(triphenylphosphine)iron(II)
 hexafluorophosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1275
_journal_page_last               m1276
_journal_paper_doi               10.1107/S1600536805017344
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C10 H15) (C18 H15 P) (C O)2], P F6'
_chemical_formula_moiety         'C30 H30 Fe O2 P +, F6 P -'
_chemical_formula_sum            'C30 H30 F6 Fe O2 P2'
_chemical_formula_weight         654.35
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5340(10)
_cell_length_b                   15.6160(10)
_cell_length_c                   21.394(2)
_cell_measurement_reflns_used    11285
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5857.9(7)
_computing_cell_refinement       <i>CrystalClear</i>
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2001)'
_computing_data_reduction
'TEXSAN  (Molecular Structure Corporation, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9939
_diffrn_measured_fraction_theta_max 0.9939
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45741
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6674
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0831P)^2^+2.6059P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                4973
_reflns_number_total             6674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6084.cif
_cod_data_source_block           I
_cod_original_cell_volume        5858.0(6)
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_formula_sum        'C30 H30 F6 Fe O2 P2 '
_cod_database_code               2206218
_cod_database_fobs_code          2206218