Oxidative properties of iodine-adducts of propylthiouracil and methimazole: direct synthesis of mercury(II) complexes from the reaction with liquid mercury.
Isaia, Francesco; Aragoni, M. Carla; Arca, Massimiliano; Caltagirone, Claudia; Castellano, Carlo; Demartin, Francesco; Garau, Alessandra; Lippolis, Vito; Pintus, Anna; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4505–4513; doi:10.1039/c0dt01409e

data_7015259
_publ_section_title
;
 Oxidative properties of iodine-adducts of propylthiouracil and
 methimazole: direct synthesis of mercury(II) complexes from the
 reaction with liquid mercury.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4505
_journal_page_last               4513
_journal_paper_doi               10.1039/c0dt01409e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C14 H20 Hg2 I4 N4 O2 S2'
_chemical_formula_weight         1249.24
_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                67.41(1)
_cell_angle_beta                 88.16(1)
_cell_angle_gamma                75.56(1)
_cell_formula_units_Z            2
_cell_length_a                   8.5338(6)
_cell_length_b                   12.8631(9)
_cell_length_c                   13.8786(10)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.47
_cell_volume                     1358.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11385
_diffrn_reflns_theta_full        29.38
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    16.001
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.058
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    3.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.617
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                4812
_reflns_number_total             6673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01409e.txt
_cod_data_source_block           HgI2(PTU)2.HgI2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015259