<i>N</i>'-Benzylidene-2-({5-[(4-chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide hemihydrate
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.; IUCrData 1 (2016) x160627–; doi:10.1107/S2414314616006271

data_1543174
_publ_section_title
;
 <i>N</i>'-Benzylidene-2-({5-[(4-chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
 hemihydrate
;
_journal_coeditor_code           SJ4023
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160627
_journal_paper_doi               10.1107/S2414314616006271
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '2C24 H20 Cl N5 O2 S, H2 O'
_chemical_formula_moiety         '2(C24 H20 Cl N5 O2 S), H2 O'
_chemical_formula_sum            'C48 H42 Cl2 N10 O5 S2'
_chemical_formula_weight         973.93
_chemical_name_systematic
'<i>N</i>'-Benzylidene-2-({5-[(4-chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide hemihydrate'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.662(2)
_cell_angle_beta                 102.6730(10)
_cell_angle_gamma                98.0670(10)
_cell_formula_units_Z            3
_cell_length_a                   10.7330(4)
_cell_length_b                   16.0616(6)
_cell_length_c                   20.9885(8)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.3262
_cell_measurement_theta_min      4.3185
_cell_volume                     3454.5(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26548
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.320
_diffrn_reflns_theta_min         3.287
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0615P)^2^+0.7789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                10286
_reflns_number_total             12824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1543174
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.775
_shelx_hkl_checksum              97347
_shelx_res_checksum              85908
_cod_database_fobs_code 1543174