Di-μ-diphenylphosphido-bis[tricarbonyliron(II)] dichloromethane solvate
María Gabriela Ballinas-López; Itzia I. Padilla-Martínez; Francisco J. Martínez-Martínez; Herbert Höpfl; Efrén V. García-Báez; Acta Crystallographica Section E 61 (2005) m1475–m1477; doi:10.1107/S1600536805020982

data_2206600
_publ_section_title
;
 Di-\m-diphenylphosphido-bis[tricarbonyliron(II)] dichloromethane
 solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1475
_journal_page_last               m1477
_journal_paper_doi               10.1107/S1600536805020982
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe2 (C12 H10 P)2 (C O)6], C H2 Cl2'
_chemical_formula_moiety         'C30 H20 Fe2 O6 P2, C H2 Cl2'
_chemical_formula_sum            'C31 H22 Cl2 Fe2 O6 P2'
_chemical_formula_weight         735.03
_chemical_name_systematic
;
Di-\m-diphenylphosphido-bis[tricarbonyliron(II)] dichloromethane solvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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
_cell_angle_beta                 105.976(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3218(11)
_cell_length_b                   12.7214(13)
_cell_length_c                   11.8011(12)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1634.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXL97 and WinGX2003 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'Bruker SMART area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8071
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0878P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.132
_reflns_number_gt                2896
_reflns_number_total             3826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2206600
_cod_database_fobs_code          2206600