Anti-Thyroid Drug Methimazole: X-ray Characterization of Two Novel Ionic Disulfides Obtained from Its Chemical Oxidation by I2
M. Carla Aragoni; Massimiliano Arca; Francesco Demartin; Francesco A. Devillanova; Alessandra Garau; Francesco Isaia; Vito Lippolis; Gaetano Verani; Journal of the American Chemical Society 124 (2002) 4538–4539; doi:10.1021/ja012731k

data_4114755
_publ_contact_author
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Professor Francesco Isaia (isaia@unica.it)
;
_publ_section_title
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 Anti-Thyroid Drug Methimazole: X-ray Characterization of Two Novel Ionic
 Disulfides Obtained from Its Chemical Oxidation by I2
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4538
_journal_page_last               4539
_journal_paper_doi               10.1021/ja012731k
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C8 H12 I8 N4 S2'
_chemical_formula_weight         1243.54
_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
_cell_angle_alpha                80.29(2)
_cell_angle_beta                 85.29(2)
_cell_angle_gamma                87.07(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9848(7)
_cell_length_b                   11.8610(11)
_cell_length_c                   14.1180(13)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.48
_cell_volume                     1312.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SMART 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.1929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13712
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    9.612
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.146
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.708
_refine_ls_goodness_of_fit_obs   0.859
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         6038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.708
_refine_ls_restrained_S_obs      0.859
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_obs          0.0261
_refine_ls_shift/esd_max         -0.057
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0456
_refine_ls_wR_factor_obs         0.0445
_reflns_number_observed          3995
_reflns_number_total             6038
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja012731k_1.cif
_cod_data_source_block           da158
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114755