1-Methyl-4-thiocarbamoylpyridin-1-ium iodide
Shotonwa, Ibukun O.; Boeré, René T.; IUCrData 3 (2018) x181491–; doi:10.1107/S2414314618014918

data_1550200
_publ_section_title
;
 1-Methyl-4-thiocarbamoylpyridin-1-ium iodide
;
_journal_coeditor_code           BH4040
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181491
_journal_paper_doi               10.1107/S2414314618014918
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C7 H9 N2 S +, I -'
_chemical_formula_moiety         'C7 H9 N2 S +, I -'
_chemical_formula_sum            'C7 H9 I N2 S'
_chemical_formula_weight         280.12
_chemical_melting_point          493
_chemical_name_common            4-(Aminothioxomethyl)-1-methyl-pyridinium
_chemical_name_systematic
;
1-Methyl-4-thiocarbamoylpyridin-1-ium iodide
;
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.5920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6249(16)
_cell_length_b                   7.2198(6)
_cell_length_c                   14.9117(12)
_cell_measurement_reflns_used    13927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      2.190
_cell_volume                     2002.5(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 CSD (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support
;
On fine capillary in Paratone (TM).
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+2.1492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0317
_reflns_number_gt                2121
_reflns_number_total             2294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4040sup1.cif
_cod_data_source_block           I
_cod_database_code               1550200
_cod_database_fobs_code          1550200
_shelx_estimated_absorpt_t_min   0.467
_shelx_estimated_absorpt_t_max   0.782
_shelx_hkl_checksum              57649
_shelx_res_checksum              64276