Crystal structure of (2-chloroethyl)[2-(methylsulfanyl)benzyl]ammonium chloride
Raghavendra Kumar, P.; Shailesh, Upereti; Palakshamurthy, B. S.; Acta Crystallographica Section E 71 (2015) 621–623; doi:10.1107/S2056989015008221

data_2240680
_publ_section_title
;
 Crystal structure of (2-chloroethyl)[2-(methylsulfanyl)benzyl]ammonium
 chloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              621
_journal_page_last               623
_journal_paper_doi               10.1107/S2056989015008221
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H15 Cl N S +, Cl -'
_chemical_formula_moiety         'C10 H15 Cl N S +, Cl -'
_chemical_formula_sum            'C10 H15 Cl2 N S'
_chemical_formula_weight         252.19
_chemical_name_systematic
;
(2-Chloroethyl)[2-(methylsulfanyl)benzyl]ammonium chloride
;
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 97.374(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5717(10)
_cell_length_b                   11.8058(17)
_cell_length_c                   16.201(2)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.1
_cell_volume                     1246.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9002
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0727P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                1584
_reflns_number_total             2255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5075sup1.cif
_cod_data_source_block           I
_cod_database_code               2240680
_cod_database_fobs_code          2240680
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              28193
_shelx_res_checksum              82449
_shelxl_version_number           2014/6