Crystal structure of 3-carbamothioylpyridinium thiocyanate
Bouchareb, Hasna; Boudraa, Mhamed; Bouacida, Sofiane; Merazig, Hocine; Chtoun, El Hossain; Acta Crystallographica Section E 71 (2015) o30–o31; doi:10.1107/S2056989014026437

data_2240275
_publ_section_title
;
 Crystal structure of 3-carbamothioylpyridinium thiocyanate
;
_journal_coeditor_code           BQ2397
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o30
_journal_page_last               o31
_journal_paper_doi               10.1107/S2056989014026437
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H7 N2 S +, C N S -'
_chemical_formula_moiety         'C6 H7 N2 S +, C N S -'
_chemical_formula_sum            'C7 H7 N3 S2'
_chemical_formula_weight         197.28
_chemical_name_systematic
;
3-Carbamothioylpyridinium thiocyanate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.4540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2495(2)
_cell_length_b                   9.3759(3)
_cell_length_c                   13.5949(3)
_cell_measurement_reflns_used    5267
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      2.64
_cell_volume                     921.26(4)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12686
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.1946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2563
_reflns_number_total             3313
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2397sup1.cif
_cod_data_source_block           I
_cod_database_code               2240275
_cod_database_fobs_code          2240275