Dioxomolybdenum(VI) Complexes with Ene-1,2-dithiolate Ligands: Synthesis, Spectroscopy, and Oxygen Atom Transfer Reactivity
Hideki Sugimoto; Susumu Tatemoto; Koichiro Suyama; Hiroyuki Miyake; Shinobu Itoh; Chao Dong; Jing Yang; Martin L. Kirk; Inorganic Chemistry 48 (2009) 10581–10590; doi:10.1021/ic901112s

data_4303559
_publ_contact_author_email       sugimoto@mls.eng.osaka-u.ac.jp
_publ_contact_author_fax         +81-6-6879-7933
_publ_contact_author_name        'Hideki Sugimoto'
_publ_contact_author_phone       +81-6-6879-7933
_publ_section_title
;
Dioxomolybdenum(VI) Complexes with Ene-1,2-dithiolate Ligands: Synthesis,
Spectroscopy, and Oxygen Atom Transfer Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10581
_journal_page_last               10590
_journal_paper_doi               10.1021/ic901112s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C44 H50 Mo N O5 P S4 '
_chemical_formula_sum            'C44 H50 Mo N O5 P S4'
_chemical_formula_weight         928.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.392(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.769(3)
_cell_length_b                   19.816(4)
_cell_length_c                   17.395(3)
_cell_measurement_reflns_used    13237
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     4388.5(16)
_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    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35262
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8391
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0025Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                8324
_reflns_number_total             9950
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic901112s_si_002_2.cif
_cod_data_source_block           '__1'
_cod_original_cell_volume        4388.4(15)
_cod_original_formula_sum        'C44 H50 Mo N O5 P S4 '
_cod_database_code               4303559