Sulfido-Bridged Dinuclear Molybdenum-Copper Complexes Related to the Active Site of CO Dehydrogenase: [(dithiolate)Mo(O)S2Cu(SAr)]2- (dithiolate = 1,2-S2C6H4, 1,2-S2C6H2-3,6-Cl2, 1,2-S2C2H4)
Motoki Takuma; Yasuhiro Ohki; Kazuyuki Tatsumi; Inorganic Chemistry 44 (2005) 6034–6043; doi:10.1021/ic050294v

data_4309413
_publ_section_title
;
Sulfido-Bridged Dinuclear Molybdenum-Copper Complexes Related to the
Active Site of CO Dehydrogenase:
[(dithiolate)Mo(O)S2Cu(SAr)]2- (dithiolate = 1,2-S2C6H4, 1,2-S2C6H2-3,6-Cl2,
1,2-S2C2H4)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6034
_journal_page_last               6043
_journal_paper_doi               10.1021/ic050294v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H49 Cu Mo N2 O S6'
_chemical_formula_weight         781.55
_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
_cell_angle_beta                 95.644(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.286(3)
_cell_length_b                   29.31(1)
_cell_length_c                   12.483(4)
_cell_measurement_reflns_used    6904
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3381.1(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9768
_diffrn_measured_fraction_theta_max 0.9768
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26792
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4710
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4710
_reflns_number_total             7581
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic050294vsi20050520_025114_08.cif
_cod_data_source_block           (Et4N)2[(1,2-S2C6H4)Mo(O)S2Cu(SPh)]
_cod_original_cell_volume        3380(2)
_cod_original_formula_sum        'C28 H49 Cu N2 Mo O S6 '
_cod_database_code               4309413