Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-[(2,3-dichlorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
Akkurt, Mehmet; Duruskari, Gulnara Sh.; Toze, Flavien A. A.; Khalilov, Ali N.; Huseynova, Afat T.; Acta Crystallographica Section E 74 (2018) 1168–1172; doi:10.1107/S2056989018010496

data_2242578
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-3-[(2,3-dichlorobenzylidene)amino]-5-phenylthiazolidin-2-iminium
 bromide
;
_journal_coeditor_code           SJ5561
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1168
_journal_page_last               1172
_journal_paper_doi               10.1107/S2056989018010496
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H14 Cl2 N3 S +, Br -'
_chemical_formula_moiety         'C16 H14 Cl2 N3 S +, Br -'
_chemical_formula_sum            'C16 H14 Br Cl2 N3 S'
_chemical_formula_weight         431.17
_chemical_name_systematic
;
(<i>E</i>)-3-[(2,3-Dichlorobenzylidene)amino]-5-phenylthiazolidin-2-iminium
bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.678(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2586(8)
_cell_length_b                   6.8886(5)
_cell_length_c                   23.0145(16)
_cell_measurement_reflns_used    5051
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.45
_cell_volume                     1781.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.453
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0342P)^2^+3.7192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                2325
_reflns_number_total             3651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5561sup1.cif
_cod_data_source_block           global
_cod_database_code               2242578
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.561
_shelx_hkl_checksum              57668
_shelx_res_checksum              26465