Structural Characterization and Unusual Reactivity of Oxosulfido-Mo(V) Compounds: Implications for the Structure and Electronic Description of the Very Rapid Form of Xanthine Oxidase
Victor W. L. Ng; Jonathan M. White; Charles G. Young; Journal of the American Chemical Society 135 (2013) 7106–7109; doi:10.1021/ja4022057

data_4119742
_publ_section_title
;
 Structural Characterization and Unusual Reactivity of Oxosulfido-Mo(V)
 Compounds: Implications for the Structure and Electronic Description of
 the Very Rapid Form of Xanthine Oxidase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7106
_journal_page_last               7109
_journal_paper_doi               10.1021/ja4022057
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C39 H48 B Co Mo N8 O3 S'
_chemical_formula_weight         874.59
_chemical_name_common            Cp2Co[Tp(iPr)MoO(O,SC(=O)C6H3)]
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.132(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5680(3)
_cell_length_b                   13.8554(5)
_cell_length_c                   28.2658(11)
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.8040
_cell_measurement_theta_min      3.1332
_cell_volume                     4128.0(2)
_computing_cell_refinement
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_sigmaI/netI    0.2422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20220
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    6.477
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.2743
_exptl_crystal_size_mid          0.1373
_exptl_crystal_size_min          0.0440
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.636
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.636
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                3209
_reflns_number_total             7300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4022057_si_002.cif
_cod_data_source_block           Compound4-jmwng14
_cod_database_code               4119742