Interactions of Diorganolead(IV) with 3-(2-Thienyl)-2-sulfanylpropenoic Acid and/or Thiamine: Chemical and in Vitro and in Vivo Toxicological Results
José S. Casas; M. Victoria Castaño; Agustín Sánchez; José Sordo; M. Dolores Torres; María D. Couce; Angeles Gato; Carmen Álvarez-Lorenzo; M. Félix Camiña; Eduardo E. Castellano; Inorganic Chemistry 49 (2010) 2173–2181; doi:10.1021/ic901961g

data_4314963
_publ_section_title
;
 Interactions of Diorganolead(IV) with 3-(2-Thienyl)-2-sulfanylpropenoic
 Acid and/or Thiamine: Chemical and in Vitro and in Vivo Toxicological
 Results
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2173
_journal_page_last               2181
_journal_paper_doi               10.1021/ic901961g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '[C6H16N]2[PbPh2(C7H4O2S2)2]'
_chemical_formula_sum            'C38 H50 N2 O4 Pb S4'
_chemical_formula_weight         934.23
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4711(3)
_cell_length_b                   9.30030(10)
_cell_length_c                   25.3527(3)
_cell_measurement_reflns_used    9497
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      23.7145
_cell_measurement_theta_min      2.336
_cell_volume                     4530.92(10)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows(Farrugia, 1997)'
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58574
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    3.943
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.716950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Sadabs, Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.844
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+13.2008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                6680
_reflns_number_total             9286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901961g_si_002_1.cif
_cod_data_source_block           '[HQ]2[PbPh2(tspa)2]'
_cod_database_code               4314963