Biologically relevant O,S-donor compounds. Synthesis, molybdenum complexation and xanthine oxidase inhibition
Chaves, Sílvia; Gil, Marco; Canário, Sónia; Jelic, Ratomir; Romão, Maria João; Trincão, José; Herdtweck, Eberhardt; Sousa, Joana; Diniz, Carmen; Fresco, Paula; Santos, M. Amélia; Dalton Transactions  (2008) 1773–1782; doi:10.1039/b717172b

data_7003560
_publ_section_title
;
 Biologically relevant O,S-donor compounds. Synthesis, molybdenum
 complexation and xanthine oxidase inhibition
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1773
_journal_page_last               1782
_journal_paper_doi               10.1039/b717172b
_journal_year                    2008
_chemical_formula_moiety         'C12 H11 Mo O6.50 S2'
_chemical_formula_sum            'C12 H11 Mo O6.5 S2'
_chemical_formula_weight         419.27
_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                103.8730(10)
_cell_angle_beta                 106.2010(10)
_cell_angle_gamma                90.0260(10)
_cell_formula_units_Z            4
_cell_length_a                   9.8133(2)
_cell_length_b                   10.9684(2)
_cell_length_c                   14.5117(3)
_cell_measurement_reflns_used    9209
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.72
_cell_volume                     1452.40(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows/Platon'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            81371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.7928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.376
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0539P)^2^+4.2233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4450
_reflns_number_total             5108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717172b.txt
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     'P -1'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H11 Mo O6.50 S2'
_cod_database_code               7003560