Pentacarbonyl(diphenyl(<i>N</i>-propylamine)phosphine)diiron(μ-1,3-propanedithiolate)
Ekström, Jesper; Ott, Sascha; Sun, Licheng; Åkermark, Björn; Eriksson, Lars; Acta Crystallographica Section E 61 (2005) m852–m853; doi:10.1107/S1600536805010809

data_2205716
_publ_section_title
Pentacarbonyl(diphenyl(<i>N</i>-propylamine)phosphine)diiron(\m-1,3-propanedithiolate)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m852
_journal_page_last               m853
_journal_paper_doi               10.1107/S1600536805010809
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe2 (C15 H18 NP ) (C3 H6 S2) (C O)5]'
_chemical_formula_moiety         'C23 H24 Fe2 N O5 P S2'
_chemical_formula_sum            'C23 H24 Fe2 N O5 P S2'
_chemical_formula_weight         601.22
_chemical_name_systematic
;
Pentacarbonyl (diphenyl(N-propylamine)phosphine)
diiron(\m-1,3-dithiolate propane)
;
_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                   8.6820(10)
_cell_length_b                   9.4210(10)
_cell_length_c                   32.108(3)
_cell_measurement_reflns_used    1371
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.9
_cell_volume                     2626.2(5)
_computing_cell_refinement       'CELL (Stoe, 1997)'
_computing_data_collection       'EXPOSE (Stoe, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE IPDS area-detector'
_diffrn_measurement_method       '\f scans'
_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  0.0986
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            27690
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED32; Stoe, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.835
_refine_ls_abs_structure_details 'Flack (1983); 2563 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.036(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6253
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                2923
_reflns_number_total             6253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6172.cif
_cod_data_source_block           I
_cod_database_code               2205716
_cod_database_fobs_code          2205716