Monooxomolybdenum(VI) Complexes Possessing Olefinic Dithiolene Ligands: Probing Mo-S Covalency Contributions to Electron Transfer in Dimethyl Sulfoxide Reductase Family Molybdoenzymes
Hideki Sugimoto; Susumu Tatemoto; Koichiro Suyama; Hiroyuki Miyake; Regina P. Mtei; Shinobu Itoh; Martin L. Kirk; Inorganic Chemistry 49 (2010) 5368–5370; doi:10.1021/ic100825x

data_4315860
_publ_section_title
;
 Monooxomolybdenum(VI) Complexes Possessing Olefinic Dithiolene Ligands:
 Probing Mo-S Covalency Contributions to Electron Transfer in Dimethyl
 Sulfoxide Reductase Family Molybdoenzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5368
_journal_page_last               5370
_journal_paper_doi               10.1021/ic100825x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C29 H53 Mo N O9 S4 Si '
_chemical_formula_sum            'C29 H53 Mo N O9 S4 Si'
_chemical_formula_weight         812.00
_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                97.052(4)
_cell_angle_beta                 95.998(7)
_cell_angle_gamma                100.549(6)
_cell_formula_units_Z            2
_cell_length_a                   9.394(5)
_cell_length_b                   11.937(6)
_cell_length_c                   18.151(10)
_cell_measurement_reflns_used    6574
_cell_measurement_temperature    110.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1969.0(18)
_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    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15329
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8025
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                7994
_reflns_number_total             8710
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100825x_si_003_1.cif
_cod_data_source_block           '__2OSiPr3'
_cod_original_formula_sum        'C29 H53 Mo N O9 S4 Si '
_cod_database_code               4315860