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_4306076
_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         'C64 H62 N2 P2 S4 Se W '
_chemical_formula_sum            'C64 H62 N2 P2 S4 Se W'
_chemical_formula_weight         1312.20
_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                95.234(3)
_cell_angle_beta                 95.561(3)
_cell_angle_gamma                112.145(4)
_cell_formula_units_Z            2
_cell_length_a                   12.648(3)
_cell_length_b                   13.082(3)
_cell_length_c                   19.924(4)
_cell_measurement_reflns_used    12318
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      4.2
_cell_volume                     3009.8(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    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.856
_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  0.041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32053
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.02
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.71
_refine_diff_density_min         -1.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     741
_refine_ls_number_reflns         13260
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0033Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                10998
_reflns_number_total             13502
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic8009942_si_002_3.cif
_cod_data_source_block           '__WSeL2'
_cod_original_cell_volume        3009.8(10)
_cod_original_formula_sum        'C64 H62 N2 P2 S4 Se W '
_cod_database_code               4306076