Crystal structures of 5-amino-<i>N</i>-phenyl-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride and 5-amino-<i>N</i>-(4-chlorophenyl)-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride monohydrate
Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) 1159–1164; doi:10.1107/S2056989015016655

data_2241127
_publ_section_title
;
 Crystal structures of
 5-amino-<i>N</i>-phenyl-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride and
 5-amino-<i>N</i>-(4-chlorophenyl)-3<i>H</i>-1,2,4-dithiazol-3-iminium
 chloride monohydrate
;
_journal_coeditor_code           HB7500
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1159
_journal_page_last               1164
_journal_paper_doi               10.1107/S2056989015016655
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C8 H7 Cl1 N3 S2 +, Cl -, H2 O'
_chemical_formula_moiety         'C8 H7 Cl1 N3 S2 +, Cl -, H2 O'
_chemical_formula_sum            'C8 H9 Cl2 N3 O S2'
_chemical_formula_weight         298.20
_chemical_name_systematic
;
5-Amino-<i>N</i>-(4-chlorophenyl)-3<i>H</i>-1,2,4-dithiazol-3-iminium
chloride monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.084(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0581(7)
_cell_length_b                   14.1660(7)
_cell_length_c                   10.3215(4)
_cell_measurement_reflns_used    4628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      2.4285
_cell_volume                     2447.61(19)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19709
_diffrn_reflns_theta_full        27.494
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.433
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+10.8824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                2142
_reflns_number_total             2821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7500sup1.cif
_cod_data_source_block           II
_cod_database_code               2241127
_cod_database_fobs_code          2241127
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              73134
_shelx_res_checksum              62035