Crystal structure of (<i>E</i>)-1-(3-benzyl-5-phenyl-1,3-thiazol-2-ylidene)-2-[(<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydrazin-1-ium bromide
Mohamed, Shaaban K.; Elgarhy, Sahar M. I.; Hassan, Alaa A.; Demirtaş, Güneş; Mague, Joel. T.; Ramli, Youssef; Acta Crystallographica Section E 77 (2021) 420–423; doi:10.1107/S2056989021002863

data_2243787
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-1-(3-benzyl-5-phenyl-1,3-thiazol-2-ylidene)-2-[(<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydrazin-1-ium
 bromide
;
_journal_coeditor_code           HB7963
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              420
_journal_page_last               423
_journal_paper_doi               10.1107/S2056989021002863
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C26 H24 N3 S +, Br -'
_chemical_formula_moiety         'C26 H24 N3 S +, Br -'
_chemical_formula_sum            'C26 H24 Br N3 S'
_chemical_formula_weight         490.45
_chemical_name_systematic
;(<i>E</i>)-1-(3-Benzyl-5-phenyl-1,3-thiazol-2-ylidene)-2-[(<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydrazin-1-ium
bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.773(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5474(7)
_cell_length_b                   17.8777(8)
_cell_length_c                   9.0803(4)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.516
_cell_measurement_theta_min      2.616
_cell_volume                     2235.92(18)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2020)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            48057
_diffrn_reflns_theta_full        30.550
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         2.616
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.220
_refine_ls_abs_structure_details
;
Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.0130(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                6460
_reflns_number_total             6797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7963sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2243787
_cod_database_fobs_code          2243787
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.890
_shelx_hkl_checksum              20064
_shelx_res_checksum              94340