2-(2-Thioxo-1,3-thiazolidin-3-yl)-4,5-dihydro-1,3-thiazol-1-ium Chloride, C~6~H~9~N~2~S~3~^+^.Cl^{-^}
Raper, E. S.; Kubiak, M.; Głowiak, T.; Acta Crystallographica Section C 52 (1996) 2908–2910; doi:10.1107/S0108270196008591

data_2005657
_publ_section_title
;
 2-(2-Thioxo-1,3-thiazolidin-3-yl)-4,5-dihydro-1,3-thiazol-1-ium
 Chloride, C~6~H~9~N~2~S~3~^+^.Cl^{-^}
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2908
_journal_page_last               2910
_journal_paper_doi               10.1107/S0108270196008591
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H9 N2 S3 1+,Cl 1-'
_chemical_formula_sum            'C6 H9 Cl N2 S3'
_chemical_formula_weight         240.78
_chemical_name_systematic
;
2-(2-thioxo-1,3-thiazolidin-3-yl)4,5-dihydro-1,3-thiazole hydrochloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.249(2)
_cell_length_b                   9.995(2)
_cell_length_c                   9.362(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     981.0(4)
_computing_cell_refinement       'XTL/XTLE (Syntex, 1976)'
_computing_data_collection       'XTL/XTLE (Syntex, 1976)'
_computing_data_reduction        'XTL/XTLE (Syntex, 1976)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2218
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      1.61
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         0.099
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.7261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1137
_refine_ls_wR_factor_obs         0.1137
_reflns_number_observed          1253
_reflns_number_total             1253
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1250.cif
_cod_data_source_block           mu1250
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.7261P] 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^)+(0.0749P)^2^+0.7261P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        981.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005657