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_4108106
_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            'C30 H75 Cl2 Fe7 P5 S6'
_chemical_formula_weight         1244.96
_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                98.337(4)
_cell_angle_beta                 95.007(4)
_cell_angle_gamma                100.011(4)
_cell_formula_units_Z            2
_cell_length_a                   12.213(3)
_cell_length_b                   12.858(3)
_cell_length_c                   17.607(4)
_cell_measurement_temperature    183(2)
_cell_volume                     2676.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15151
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  0.8916
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                7297
_reflns_number_total             9360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802111w-file003_1.cif
_cod_data_source_block           3
_cod_original_cell_volume        2676.1(10)
_cod_database_code               4108106