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_4108108
_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            'C44 H80 Fe4 N8 S4'
_chemical_formula_weight         1072.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.635(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.470(2)
_cell_length_b                   20.703(4)
_cell_length_c                   18.767(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.18
_cell_volume                     5584.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CC'
_diffrn_measurement_method       '\w, 0.3 deg'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15497
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.6446
_exptl_absorpt_correction_T_min  0.5321
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      0
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          5.539
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.7377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                8352
_reflns_number_total             8489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802111w-file003_3.cif
_cod_data_source_block           5
_cod_original_cell_volume        5584.7(16)
_cod_database_code               4108108