2-((1E)-1-{2-[(2Z)-3,4-Diphenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)pyridin-1-ium bromide monohydrate.
Akkurt, Mehmet; Mague, Joel T.; Mohamed, Shaaban K.; Hassan, Alaa A.; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 70 (2014) o478–9; doi:10.1107/S1600536814006229

data_2311227
_publ_section_title
;
 2-((1E)-1-{2-[(2Z)-3,4-Diphenyl-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           XU5779
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o478
_journal_page_last               9
_journal_paper_doi               10.1107/S1600536814006229
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H19 N4 S +, Br -, H2 O'
_chemical_formula_moiety         'C22 H19 N4 S +, Br -, H2 O'
_chemical_formula_sum            'C22 H21 Br N4 O S'
_chemical_formula_weight         469.40
_chemical_name_systematic
'2-((1<i>E</i>)-1-{2-[(2<i>Z</i>)-3,4-Diphenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethyl)pyridin-1-ium bromide monohydrate'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8890(17)
_cell_length_b                   5.7384(4)
_cell_length_c                   16.6941(13)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6058
_cell_measurement_theta_min      2.2251
_cell_volume                     2096.9(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2013)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35645
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.184
_refine_ls_abs_structure_details
;
Flack parameter determined using 2220 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0251P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                4943
_reflns_number_total             5394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5779sup1.cif
_cod_data_source_block           I
_cod_database_code               2311227