The [MoFe3S4]2+ Oxidation State: Synthesis, Substitution Reactions, and Structures of Phosphine-Ligated Cubane-Type Clusters with the S = 2 Ground State
Bin Xi; R. H. Holm; Inorganic Chemistry 50 (2011) 6280–6288; doi:10.1021/ic200641k

data_4325525
_publ_section_title
;
 The [MoFe3S4]2+ Oxidation State: Synthesis, Substitution Reactions, and
 Structures of Phosphine-Ligated Cubane-Type Clusters with the S = 2
 Ground State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6280
_journal_page_last               6288
_journal_paper_doi               10.1021/ic200641k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C21 H40 B Br Fe3 Mo N6 P2 S4'
_chemical_formula_weight         920.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 105.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.585(6)
_cell_length_b                   12.409(5)
_cell_length_c                   18.896(8)
_cell_measurement_reflns_used    11208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.19
_cell_volume                     3296(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS,2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS,2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS,2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65623
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.254
_exptl_absorpt_correction_T_max  0.7367
_exptl_absorpt_correction_T_min  0.3560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0467P)^2^+25.5861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                4879
_reflns_number_total             6515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200641k_si_001_03.cif
_cod_data_source_block           Br
_cod_database_code               4325525