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_4315861
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C36 H51 Mo N O9 S4 Si '
_chemical_formula_sum            'C36 H51 Mo N O9 S4 Si'
_chemical_formula_weight         894.07
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.4641(16)
_cell_length_b                   18.324(3)
_cell_length_c                   22.244(4)
_cell_measurement_reflns_used    15458
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     4265.2(12)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.028
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33739
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.18
_refine_diff_density_min         -0.83
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4288 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9219
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                9207
_reflns_number_total             9585
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100825x_si_003_2.cif
_cod_data_source_block           '__1OSiBuPh2'
_cod_original_formula_sum        'C36 H51 Mo N O9 S4 Si '
_cod_database_code               4315861