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_7015258
_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            'C15 H20 Hg I2 N4 O3 S2'
_chemical_formula_weight         822.86
_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                72.850(10)
_cell_angle_beta                 81.900(10)
_cell_angle_gamma                79.700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5811(15)
_cell_length_b                   11.1302(19)
_cell_length_c                   13.3986(23)
_cell_measurement_reflns_used    5209
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.14
_cell_volume                     1197.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17309
_diffrn_reflns_theta_full        33.20
_diffrn_reflns_theta_max         33.20
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    9.198
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.378
_refine_diff_density_min         -2.707
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         8918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                4049
_reflns_number_total             8918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01409e.txt
_cod_data_source_block           HgI2(PTU)2.MeOH
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015258