Addressing Lead Toxicity: Complexation of Lead(II) with Thiopyrone and Hydroxypyridinethione O,S Mixed Chelators
Jana A. Lewis; Seth M. Cohen; Inorganic Chemistry 43 (2004) 6534–6536; doi:10.1021/ic0493696

data_4311768
_publ_section_title
;
 Addressing Lead Toxicity: Complexation of Lead(II) with Thiopyrone and
 Hydroxypyridinethione O,S Mixed Chelators
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6534
_journal_page_last               6536
_journal_paper_doi               10.1021/ic0493696
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H10 O4 Pb S2'
_chemical_formula_weight         489.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.865(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.397(14)
_cell_length_b                   4.131(3)
_cell_length_c                   16.584(12)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.10
_cell_volume                     1328.2(17)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4922
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    13.022
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.422355
_exptl_absorpt_correction_type   semi-emperical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.329
_refine_diff_density_min         -3.015
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.8281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1476
_reflns_number_total             1509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493696si20040514_114839_1.cif
_cod_data_source_block           '[Pb(thiomaltolato)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1328.2(16)
_cod_database_code               4311768