Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(diphenylphosphine-1κ<i>P</i>)(μ-2-propyl-2-azapropane-1,3-dithiolato-1κ^2^<i>S</i>,<i>S</i>':2κ^2^<i>S</i>,<i>S</i>')diiron(<i>Fe</i>—<i>Fe</i>)
Zhen Wang; Jian-Hui Liu; Li-Cheng Sun; Acta Crystallographica Section E 63 (2007) m1959–m1960; doi:10.1107/S1600536807029431

data_2214411
_publ_section_title
Pentacarbonyl-1\k^2^<i>C</i>,2\k^3^<i>C</i>-(diphenylphosphine-1\k<i>P</i>)(\m-2-propyl-2-azapropane-1,3-dithiolato-1\k^2^<i>S</i>,<i>S</i>':2\k^2^<i>S</i>,<i>S</i>')diiron(<i>Fe</i>---<i>Fe</i>)
_journal_coeditor_code           WK2062
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1959
_journal_page_last               m1960
_journal_paper_doi               10.1107/S1600536807029431
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C5 H11 N S2) (C12 H11 P) (C O)5]'
_chemical_formula_moiety         'C22 H22 Fe2 N O5 P S2'
_chemical_formula_sum            'C22 H22 Fe2 N O5 P S2'
_chemical_formula_weight         587.20
_chemical_name_systematic
;
Pentacarbonyl-1\k^2^C,2\k^3^C-(diphenylphosphine-1\kP)(\m-2-propyl-2-
azapropane-1,3-dithiolato-1\k^2^S,S':2\k^2^S,S')diiron(Fe---Fe)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.162(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4627(15)
_cell_length_b                   12.1985(15)
_cell_length_c                   17.2573(2)
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      2.36
_cell_volume                     2623.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13194
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.379
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0789
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3350
_reflns_number_total             4885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2062.cif
_cod_data_source_block           I
_cod_original_cell_volume        2623.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214411
_cod_database_fobs_code          2214411