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_4305916
_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         'C28 H44 Cl4 Mo2 N2 S8 '
_chemical_formula_sum            'C28 H44 Cl4 Mo2 N2 S8'
_chemical_formula_weight         998.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.013(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.118(3)
_cell_length_b                   13.014(3)
_cell_length_c                   18.085(4)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.9
_cell_volume                     4026.4(15)
_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    SIR2004
_diffrn_detector_area_resol_mean 7.11
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.816
_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  0.083
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37589
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.57
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9212
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0331P)^2^+23.9111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                7099
_reflns_number_total             9212
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800832a_si_002_6.cif
_cod_data_source_block           '_5'
_cod_original_cell_volume        4026.2(14)
_cod_original_formula_sum        'C28 H44 Cl4 Mo2 N2 S8 '
_cod_database_code               4305916