Trithio-Chloro Molybdate [MoClS3]-: A Versatile Precursor for Molybdenum Trisulfido Complexes
Jun-ichi Ito; Yasuhiro Ohki; Masatoshi Iwata; Kazuyuki Tatsumi; Inorganic Chemistry 47 (2008) 3763–3771; doi:10.1021/ic702397j

data_4304816
_publ_section_title
;
Trithio-Chloro Molybdate [MoClS3]-: A Versatile Precursor for Molybdenum
Trisulfido Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3763
_journal_page_last               3771
_journal_paper_doi               10.1021/ic702397j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C33 H31 Mo P S4 '
_chemical_formula_sum            'C33 H31 Mo P S4'
_chemical_formula_weight         682.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.7790(7)
_cell_angle_beta                 102.5380(17)
_cell_angle_gamma                109.067(2)
_cell_formula_units_Z            2
_cell_length_a                   11.187(2)
_cell_length_b                   12.523(3)
_cell_length_c                   12.906(3)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1536.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12584
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             700.00
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6787
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                4958
_reflns_number_total             6787
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic702397j-file004_3.cif
_cod_data_source_block           '__MoS3(SMes)'
_cod_original_cell_volume        1536.1(6)
_cod_original_formula_sum        'C33 H31 Mo P S4 '
_cod_database_code               4304816