μ-Bis(diphenylphosphanyl)borato-κ^2^<i>P</i>:<i>P</i>'-bis[dicarbonyl(η^5^-cyclopentadienyl)iron(II)] tetrachloridoferrate(III) chloroform solvate
Dornhaus, Franz; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 64 (2008) m835–; doi:10.1107/S1600536808014931

data_2218317
_publ_section_title
;\m-Bis(diphenylphosphanyl)borato-\k^2^<i>P</i>:<i>P</i>'-bis[dicarbonyl(\h^5^-cyclopentadienyl)iron(II)]
 tetrachloridoferrate(III) chloroform solvate
;
_journal_coeditor_code           BQ2081
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m835
_journal_paper_doi               10.1107/S1600536808014931
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Fe2 (C5 H5)2 (C24 H22 B P2) (C O)4] [Fe Cl4], C H Cl3'
_chemical_formula_moiety         'C38 H32 B Fe2 O4 P2 +, Cl4 Fe -, C H Cl3'
_chemical_formula_sum            'C39 H33 B Cl7 Fe3 O4 P2'
_chemical_formula_weight         1054.10
_chemical_name_systematic
;
\m-Bis(diphenylphosphanyl)borato-\k^2^P:P'-bis[dicarbonyl(\h^5^-
cyclopentadienyl)iron(II)] tetrachloridoferrate(III) chloroform solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.296(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0627(17)
_cell_length_b                   17.8223(17)
_cell_length_c                   17.205(2)
_cell_measurement_reflns_used    6332
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      3.6
_cell_volume                     4523.8(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \w
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.2904
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.8549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.2460
_refine_ls_R_factor_gt           0.1113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0133P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                3324
_reflns_number_total             8506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218317
_cod_database_fobs_code          2218317