Reactivity of Mo(PMe3)6 towards Benzothiophene and Selenophenes: New Pathways Relevant to Hydrodesulfurization
Daniela Buccella; Kevin E. Janak; Gerard Parkin; Journal of the American Chemical Society 130 (2008) 16187–16189; doi:10.1021/ja8070545

data_4108773
_publ_section_title
;
 Reactivity of Mo(PMe3)6 towards Benzothiophene and Selenophenes: New
 Pathways Relevant to Hydrodesulfurization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16187
_journal_page_last               16189
_journal_paper_doi               10.1021/ja8070545
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C20 H42 Mo P4 S'
_chemical_formula_weight         534.42
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.3510(10)
_cell_angle_beta                 84.9740(10)
_cell_angle_gamma                72.9050(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5865(9)
_cell_length_b                   9.9755(9)
_cell_length_c                   14.1841(13)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.22
_cell_volume                     1264.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20541
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+1.0186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                7066
_reflns_number_total             7693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8070545_si_004.cif
_cod_data_source_block           mosbcs
_cod_database_code               4108773