Stabilization of Reduced Molybdenum-Iron-Sulfur Single- and Double-Cubane Clusters by Cyanide Ligation
Russell P. Pesavento; Curtis P. Berlinguette; R. H. Holm; Inorganic Chemistry 46 (2007) 510–516; doi:10.1021/ic061704y

data_4307160
_publ_section_title
;
Stabilization of Reduced Molybdenum-Iron-Sulfur Single- and
Double-Cubane Clusters by Cyanide Ligation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              510
_journal_page_last               516
_journal_paper_doi               10.1021/ic061704y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C66H118B2Fe6Mo2N26S8
_chemical_formula_sum            'C66 H118 B2 Fe6 Mo2 N26 S8'
_chemical_formula_weight         2080.94
_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                112.40(4)
_cell_angle_beta                 96.86(6)
_cell_angle_gamma                107.08(4)
_cell_formula_units_Z            1
_cell_length_a                   12.022(5)
_cell_length_b                   14.269(7)
_cell_length_c                   15.745(8)
_cell_measurement_reflns_used    16206
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.125
_cell_measurement_theta_min      2.905
_cell_volume                     2304(2)
_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_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16206
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.7653
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          1.756
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+2.9483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                8185
_reflns_number_total             10852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061704ysi20060908_111817_3.cif
_cod_data_source_block           (Et4N)4[(Tp)2Mo2Fe6S8(CN)4].6MeCN
_cod_original_cell_volume        2303.8(19)
_cod_database_code               4307160