μ-Diphenylphosphido-μ-hydrido-bis[carbonyl(η^5^-cyclopentadienyl)iron(II)]
Andreas Decken; Crystal D. Craig; Frank Bottomley; Acta Crystallographica Section E 60 (2004) m1284–m1285; doi:10.1107/S1600536804019919

data_2204202
_publ_section_title
\m-Diphenylphosphido-\m-hydrido-bis[carbonyl(\h^5^-cyclopentadienyl)iron(II)]
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1284
_journal_page_last               m1285
_journal_paper_doi               10.1107/S1600536804019919
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C12 H10 P) H (C O)2]'
_chemical_formula_moiety         'C24 H21 Fe2 O2 P'
_chemical_formula_sum            'C24 H21 Fe2 O2 P'
_chemical_formula_weight         484.08
_chemical_name_common
;
\m-Diphenylphosphido-\m-hydrido-bis[carbonyl(\h^5^-
cyclopentadienyl)iron(II)]
;
_chemical_name_systematic
;
\m-Diphenylphosphido-\m-hydrido-bis[carbonyl(\h^5^-
cyclopentadienyl)iron(II)]
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2945(5)
_cell_length_b                   12.5071(6)
_cell_length_c                   15.9110(8)
_cell_measurement_reflns_used    6155
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.559
_cell_measurement_theta_min      2.357
_cell_volume                     2048.61(17)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 1997-1999)'
_computing_data_reduction        'SAINT (Bruker, 1997-1999)'
_computing_molecular_graphics    'SHELXTL (Shelxdrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1977b)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART1000/P4'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14556
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Flack (1983), 1955 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.1562P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                4506
_reflns_number_total             4609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6260.cif
_cod_data_source_block           I
_cod_database_code               2204202
_cod_database_fobs_code          2204202