3-(2,4-Dichlorophenyl)-4-[(1<i>E</i>)-(2,4-dichlorophenyl)methyleneamino]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione dimethylformamide solvate
Fang, Xiao-Niu; Zhong, Fan; Dai, Mei-Zhen; Hu, Rong-Hua; Acta Crystallographica Section E 61 (2005) o863–o865; doi:10.1107/S1600536805006240

data_2205503
_publ_section_title
;3-(2,4-Dichlorophenyl)-4-[(1<i>E</i>)-(2,4-dichlorophenyl)methyleneamino]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
 dimethylformamide solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o863
_journal_page_last               o865
_journal_paper_doi               10.1107/S1600536805006240
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H8 Cl4 N4 S, C3 H7 N O'
_chemical_formula_moiety         'C15 H8 Cl4 N4 S, C3 H7 N O'
_chemical_formula_sum            'C18 H15 Cl4 N5 O S'
_chemical_formula_weight         491.21
_chemical_melting_point          .491E-305
_chemical_name_systematic
;
3-(2,4-Dichlorophenyl)-4-[(1E)-(2,4-dichlorophenyl)methyleneamino]-
4,5-dihydro-1H-1,2,4-triazole-5-thione dimethylformamide solvate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3496(19)
_cell_length_b                   18.016(3)
_cell_length_c                   10.9165(18)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.2742
_cell_measurement_theta_min      4.2444
_cell_volume                     2232.1(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  APEX2
_computing_structure_solution    APEX2
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9843
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.27
_diffrn_standards_number         'no decay'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.150
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0165P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                1956
_reflns_number_total             3377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6143.cif
_cod_data_source_block           I
_cod_original_cell_volume        2232.2(6)
_cod_original_sg_symbol_Hall     'p 2c -2ac'
_cod_database_code               2205503
_cod_database_fobs_code          2205503