4,6-Dimethyl-2-thioxo-1,2-dihydropyrimidin-3-ium chloride‒thiourea (1/1)
Gaye, Papa Aly; Barry, Aliou Hamady; Gaye, Mohamed; Sarr, Aminata Diasse; Sall, Abdou Salam; Acta Crystallographica Section E 65 (2009) o1252–; doi:10.1107/S1600536809016857

data_2221997
_publ_section_title
;
 4,6-Dimethyl-2-thioxo-1,2-dihydropyrimidin-3-ium chloride--thiourea
 (1/1)
;
_journal_coeditor_code           ER2066
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1252
_journal_paper_doi               10.1107/S1600536809016857
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H9 N2 S +, Cl -, C H4 N2 S'
_chemical_formula_moiety         'C6 H9 N2 S +, Cl -, C H4 N2 S'
_chemical_formula_sum            'C7 H13 Cl N4 S2'
_chemical_formula_weight         252.78
_chemical_name_systematic
;
4,6-Dimethyl-2-thioxo-1,2-dihydropyrimidin-3-ium chloride--thiourea (1/1)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6459(4)
_cell_length_b                   21.6144(14)
_cell_length_c                   8.3878(5)
_cell_measurement_reflns_used    653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.998
_cell_volume                     1204.88(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       \f
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1080
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1002P)^2^+1.9948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                447
_reflns_number_total             636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2066.cif
_cod_data_source_block           I
_cod_original_cell_volume        1204.88(12)
_cod_database_code               2221997
_cod_database_fobs_code          2221997