2-((1E)-1-{2-[(2Z)-4-(4-Bromo-phen-yl)-3-phenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)pyridin-1-ium bromide monohydrate.
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abd El-Alaziz, Ahmed T; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 70 (2014) o328–9; doi:10.1107/S160053681400347X

data_2311219
_publ_section_title
;
 2-((1E)-1-{2-[(2Z)-4-(4-Bromo-phen-yl)-3-phenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)pyridin-1-ium
 bromide monohydrate.
;
_journal_coeditor_code           QM2104
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o328
_journal_page_last               9
_journal_paper_doi               10.1107/S160053681400347X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H18 Br N4 S +, Br -, H2 O'
_chemical_formula_moiety         'C22 H18 Br N4 S +, Br -, H2 O'
_chemical_formula_sum            'C22 H20 Br2 N4 O S'
_chemical_formula_weight         548.30
_chemical_name_systematic
;2-((1<i>E</i>)-1-{2-[(2<i>Z</i>)-4-(4-Bromophenyl)-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethyl)pyridin-1-ium bromide
monohydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.9740(10)
_cell_angle_beta                 84.4380(10)
_cell_angle_gamma                79.0000(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5768(6)
_cell_length_b                   9.2288(9)
_cell_length_c                   22.574(2)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.139
_cell_measurement_theta_min      2.382
_cell_volume                     1133.51(19)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz,
2012)
;
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20898
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.689
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0532P)^2^+0.0059P]  WHERE P=(FO^2^+2FC^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                4807
_reflns_number_total             5870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2104sup1.cif
_cod_data_source_block           I
_cod_database_code               2311219