Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-5-phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium bromide monohydrate
Akkurt, Mehmet; Maharramov, Abel M.; Duruskari, Gulnara Sh.; Toze, Flavien A. A.; Khalilov, Ali N.; Acta Crystallographica Section E 74 (2018) 1290–1294; doi:10.1107/S2056989018011155

data_2243189
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-5-phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium
 bromide monohydrate
;
_journal_coeditor_code           XU5936
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1290
_journal_page_last               1294
_journal_paper_doi               10.1107/S2056989018011155
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C15 H15 N4 S +, Br -, H2 O'
_chemical_formula_moiety         'C15 H15 N4 S +, Br -, H2 O'
_chemical_formula_sum            'C15 H17 Br N4 O S'
_chemical_formula_weight         381.30
_chemical_name_systematic
;
(<i>E</i>)-5-Phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium
bromide monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 93.979(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8515(8)
_cell_length_b                   7.5304(10)
_cell_length_c                   18.859(3)
_cell_measurement_reflns_used    6867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.91
_cell_volume                     829.0(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)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_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 0.992
_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  0.0761
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12061
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.471
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1291 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.004(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0256P)^2^+0.6286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                3107
_reflns_number_total             3373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5936sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2243189
_cod_database_fobs_code          2243189
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.711
_shelx_hkl_checksum              55044
_shelx_res_checksum              43456