Stabilization of Fully Reduced Iron-Sulfur Clusters by Carbene Ligation: The [FenSn]0 Oxidation Levels (n= 4, 8)
Liang Deng; R. H. Holm; Journal of the American Chemical Society 130 (2008) 9878–9886; doi:10.1021/ja802111w

data_4108107
_publ_section_title
;
 Stabilization of Fully Reduced Iron-Sulfur Clusters by Carbene Ligation:
 The [FenSn]0 Oxidation Levels (n= 4, 8)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9878
_journal_page_last               9886
_journal_paper_doi               10.1021/ja802111w
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C66 H120 Fe8 N12 S8'
_chemical_formula_weight         1785.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.4680(10)
_cell_angle_beta                 95.7910(10)
_cell_angle_gamma                92.2060(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7881(7)
_cell_length_b                   14.1107(8)
_cell_length_c                   15.4500(8)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.32
_cell_volume                     2445.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13950
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0511
_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^)+(0.1067P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                5978
_reflns_number_total             8565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802111w-file003_2.cif
_cod_data_source_block           4
_cod_database_code               4108107