Ethyl mustard oil sulfide hydrochloride
Beck, Johannes; Walter, Jörg; Acta Crystallographica Section C 55 (1999) 260–262; doi:10.1107/S0108270198011184

data_2008159
_publ_section_title
;
 Ethyl mustard oil sulfide hydrochloride
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              260
_journal_page_last               262
_journal_paper_doi               10.1107/S0108270198011184
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C6 H11 N2 S3 1+, Cl 1-'
_chemical_formula_moiety         'C6 H11 N2 S3, Cl'
_chemical_formula_sum            'C6 H11 Cl N2 S3'
_chemical_formula_weight         242.82
_chemical_name_common
;
Ethyl mustard oil sulphide Hydrochloride
;
_chemical_name_systematic
;
4-Ethyl-5-ethyliminium-1,2,4-dithiazolidine-3-thione chloride
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.51(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.327(5)
_cell_length_b                   17.472(8)
_cell_length_c                   7.296(4)
_cell_measurement_reflns_used    236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      4.82
_cell_volume                     1073.1(10)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1995)'
_computing_data_reduction        IPDS
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 94.18
_diffrn_measured_fraction_theta_max 94.18
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System (IPDS)'
_diffrn_measurement_method       IPDS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6577
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1993)'
_exptl_crystal_colour            'translucent, pale yellow'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .352
_refine_diff_density_min         -.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.0596P)^2^+0.6557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1034
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                1726
_reflns_number_total             1959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1288.cif
_cod_data_source_block           structural
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008159
_cod_database_fobs_code          2008159