3-[3-Methyl-4-(4-nitrobenzylideneamino)-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one dichloromethane monosolvate
Wang, Wei; Jia, Wei-Min; Xu, Chao; Wu, Wen-Peng; Liu, Qing-Lei; Acta Crystallographica Section E 67 (2011) o3135–; doi:10.1107/S1600536811043777

data_2232529
_publ_section_title
;
 3-[3-Methyl-4-(4-nitrobenzylideneamino)-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one
 dichloromethane monosolvate
;
_journal_coeditor_code           ZK2024
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3135
_journal_paper_doi               10.1107/S1600536811043777
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H21 N5 O3 S , C H2 Cl2'
_chemical_formula_moiety         'C25 H21 N5 O3 S, C H2 Cl2'
_chemical_formula_sum            'C26 H23 Cl2 N5 O3 S'
_chemical_formula_weight         556.45
_chemical_name_systematic
;
3-[3-Methyl-4-(4-nitrobenzylideneamino)-5-sulfanylidene-4,5-dihydro-1<i>H</i>-
1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one dichloromethane monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.212(11)
_cell_angle_beta                 88.973(13)
_cell_angle_gamma                67.020(9)
_cell_formula_units_Z            2
_cell_length_a                   8.9880(13)
_cell_length_b                   11.4440(15)
_cell_length_c                   14.8604(18)
_cell_measurement_reflns_used    4632
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.1
_cell_volume                     1312.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16932
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.9110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6203
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                4100
_reflns_number_total             6203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zk2024.cif
_cod_data_source_block           I
_cod_database_code               2232529
_cod_database_fobs_code          2232529