A New Class of Sulfido/Oxo(dithiolene)-Molybdenum(IV) Complexes Derived from Sulfido/Oxo-Bis(tetrasulfido)molybdenum(IV) Anions
Hideki Sugimoto; Koichiro Suyama; Kunihisa Sugimoto; Hiroyuki Miyake; Isao Takahashi; Shun Hirota; Shinobu Itoh; Inorganic Chemistry 47 (2008) 10150–10157; doi:10.1021/ic800832a

data_4305912
_publ_contact_author_name        'HIDEKI SUGIMOTO'
_publ_section_title
;
A New Class of Sulfido/Oxo(dithiolene)-Molybdenum(IV) Complexes Derived
from Sulfido/Oxo-Bis(tetrasulfido)molybdenum(IV) Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10150
_journal_page_last               10157
_journal_paper_doi               10.1021/ic800832a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C22 H44 Mo N2 S7 '
_chemical_formula_sum            'C22 H44 Mo N2 S7'
_chemical_formula_weight         656.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.803(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.2286(19)
_cell_length_b                   30.116(6)
_cell_length_c                   10.893(2)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     2973.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.11
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26598
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7021
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0406P)^2^+5.5051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                6289
_reflns_number_total             7021
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800832a_si_002_2.cif
_cod_data_source_block           '_2'
_cod_original_formula_sum        'C22 H44 Mo N2 S7 '
_cod_database_code               4305912