Selenidobis(dithiolene)metal(IV) Complexes (Metal M = Mo, W) Potentially Related to the Nicotinic Acid Hydroxylase Reaction Center: Redox Aspects in Electrochemistry and Oxygen Atom Transfer from Me3NO to MIV Centers
Hiroyuki Tano; Reiko Tajima; Hiroyuki Miyake; Shinobu Itoh; Hideki Sugimoto; Inorganic Chemistry 47 (2008) 7465–7467; doi:10.1021/ic8009942

data_4306074
_publ_section_title
;
Selenidobis(dithiolene)metal(IV) Complexes (Metal M = Mo, W) Potentially
Related to the Nicotinic Acid Hydroxylase Reaction Center: Redox Aspects in
Electrochemistry and Oxygen Atom Transfer from Me3NO to MIV Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7465
_journal_page_last               7467
_journal_paper_doi               10.1021/ic8009942
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C76 H84 Mo2 N4 P2 S8 Se2 '
_chemical_formula_sum            'C76 H84 Mo2 N4 P2 S8 Se2'
_chemical_formula_weight         1721.75
_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                84.322(7)
_cell_angle_beta                 83.147(7)
_cell_angle_gamma                65.019(5)
_cell_formula_units_Z            1
_cell_length_a                   10.413(2)
_cell_length_b                   12.042(3)
_cell_length_c                   17.150(4)
_cell_measurement_reflns_used    6547
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     1932.6(8)
_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    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_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  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11611
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             878.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.30
_refine_diff_density_min         -4.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7376
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1828P)^2^+6.3212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2823
_reflns_number_gt                6413
_reflns_number_total             7376
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic8009942_si_002_1.cif
_cod_data_source_block           '__Ph4P2MoSeLH2'
_cod_original_cell_volume        1932.5(7)
_cod_original_formula_sum        'C76 H84 Mo2 N4 P2 S8 Se2 '
_cod_database_code               4306074