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_4305911
_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 O S6 '
_chemical_formula_sum            'C22 H44 Mo N2 O S6'
_chemical_formula_weight         640.90
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   30.1031(15)
_cell_length_b                   14.4075(7)
_cell_length_c                   13.6530(7)
_cell_measurement_reflns_used    13813
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     5921.4(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            40479
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.98
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6413
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0090P)^2^+25.5217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                6227
_reflns_number_total             6413
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800832a_si_002_1.cif
_cod_data_source_block           '_7'
_cod_original_formula_sum        'C22 H44 Mo N2 O S6 '
_cod_database_code               4305911