Metal-Dependent and Redox-Selective Coordination Behaviors of Metalloligand [MoV(1,2-benzenedithiolato)3]-with CuI/AgI Ions
Takeshi Matsumoto; Ho-Chol Chang; Atsushi Kobayashi; Kohei Uosaki; Masako Kato; Inorganic Chemistry 50 (2011) 2859–2869; doi:10.1021/ic102070c

data_4324753
_publ_contact_author_email       mkato@sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-3447
_publ_contact_author_name        'Masako Kato'
_publ_contact_author_phone       +81-11-706-3817
_publ_section_title
;
 Metal-Dependent and Redox-Selective Coordination Behaviors of
 Metalloligand [MoV(1,2-benzenedithiolato)3]-with CuI/AgI Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2859
_journal_page_last               2869
_journal_paper_doi               10.1021/ic102070c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C40 H34 Cu2 Mo2 O S12 '
_chemical_formula_sum            'C40 H34 Cu2 Mo2 O S12'
_chemical_formula_weight         1234.40
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2010-02-03
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.839(3)
_cell_length_b                   20.128(3)
_cell_length_c                   22.311(3)
_cell_measurement_reflns_used    21465
_cell_measurement_temperature    183.1
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      1.7
_cell_volume                     8909(2)
_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    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_radiation_type           'Mo K?'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            148734
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkpurple
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       prism
_exptl_crystal_F_000             4928.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.53
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     515
_refine_ls_number_reflns         13054
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?^2^(Fo^2^)+(0.0677P)^2^+16.3280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                11289
_reflns_number_total             13054
_reflns_threshold_expression     F^2^>2.0?(F^2^)
_cod_data_source_file            ic102070c_si_002.cif
_cod_data_source_block           '__100201_Mo_Cu'
_cod_original_formula_sum        'C40 H34 Cu2 Mo2 O S12 '
_cod_database_code               4324753