Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-[(4-fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
Khalilov, Ali N.; Atioğlu, Zeliha; Akkurt, Mehmet; Duruskari, Gulnara Sh.; Toze, Flavien A. A.; Huseynova, Afet T.; Acta Crystallographica Section E 75 (2019) 662–666; doi:10.1107/S2056989019004973

data_2242911
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-3-[(4-fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium
 bromide
;
_journal_coeditor_code           RZ5254
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              662
_journal_page_last               666
_journal_paper_doi               10.1107/S2056989019004973
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C16 H15 F1 N3 S1 +, Br -'
_chemical_formula_moiety         'C16 H15 F1 N3 S1 +, Br -'
_chemical_formula_sum            'C16 H15 Br F N3 S'
_chemical_formula_weight         380.28
_chemical_name_systematic
;
(<i>E</i>)-3-[(4-Fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium
bromide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                96.548(2)
_cell_angle_beta                 92.518(2)
_cell_angle_gamma                111.065(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0599(3)
_cell_length_b                   8.6086(4)
_cell_length_c                   12.7608(5)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.56
_cell_volume                     817.39(6)
_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)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.984
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12009
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         2.720
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0376P)^2^+0.2228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2672
_reflns_number_total             3321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5254sup1.cif
_cod_data_source_block           I
_cod_database_code               2242911
_cod_database_fobs_code          2242911
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.796
_shelx_hkl_checksum              88429
_shelx_res_checksum              15185