4-Thiocarbamoylpyridin-1-ium iodide
Shotonwa, Ibukun O.; Boeré, René T.; Acta Crystallographica Section E 70 (2014) o340–o341; doi:10.1107/S1600536814003511

data_2239396
_publ_section_title
;
 4-Thiocarbamoylpyridin-1-ium iodide
;
_journal_coeditor_code           RN2122
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o340
_journal_page_last               o341
_journal_paper_doi               10.1107/S1600536814003511
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H7 N2 S +, I -'
_chemical_formula_moiety         'C6 H7 N2 S +, I -'
_chemical_formula_sum            'C6 H7 I N2 S'
_chemical_formula_weight         266.10
_chemical_name_systematic
;
4-Thiocarbamoylpyridine hydroiodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.1650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.7580(11)
_cell_length_b                   7.7476(4)
_cell_length_c                   24.1784(14)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.53
_cell_volume                     3447.3(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19180
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       Block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+2.9155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0336
_reflns_number_gt                3684
_reflns_number_total             3923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2122sup1.cif
_cod_data_source_block           I
_cod_database_code               2239396
_cod_database_fobs_code          2239396
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.540
_shelxl_version_number           2.013