(<i>Z</i>)-<i>N</i>-[2-(Dimethylammonio)ethyl]thioacetamide chloride
Dutkiewicz, Grzegorz; Borowiak, Teresa; Spychała, Jarosław; Acta Crystallographica Section E 64 (2008) o229–o229; doi:10.1107/S1600536807064872

data_2217226
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-[2-(Dimethylammonio)ethyl]thioacetamide chloride
;
_journal_coeditor_code           NG2404
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o229
_journal_page_last               o229
_journal_paper_doi               10.1107/S1600536807064872
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H15 N2 S +, Cl -'
_chemical_formula_moiety         'C6 H15 N2 S +, Cl -'
_chemical_formula_sum            'C6 H15 Cl N2 S'
_chemical_formula_weight         182.71
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-[2-(Dimethylammonio)ethyl]thioacetamide chloride
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.489(3)
_cell_angle_beta                 79.796(3)
_cell_angle_gamma                87.863(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9935(2)
_cell_length_b                   7.7461(3)
_cell_length_c                   10.8253(4)
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      29.6341
_cell_measurement_theta_min      2.6698
_cell_volume                     486.32(3)
_computing_cell_refinement
;
CrysAlisRED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlisCCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlisRED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens 1989) and
MERCURY (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w-scan
_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  0.0080
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4065
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                1988
_reflns_number_total             2332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2404.cif
_cod_data_source_block           I
_cod_database_code               2217226
_cod_database_fobs_code          2217226