<i>N</i>'-(3,4-Dichlorobenzylidene)-5-methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
Fun, Hoong-Kun; Arshad, Suhana; Nithinchandra; Kalluraya, Balakrishna; Vidyashree, J. H. S.; Acta Crystallographica Section E 68 (2012) o1902–; doi:10.1107/S1600536812023112

data_2235052
_publ_section_title
;
 <i>N</i>'-(3,4-Dichlorobenzylidene)-5-methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
;
_journal_coeditor_code           HB6804
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1902
_journal_paper_doi               10.1107/S1600536812023112
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H12 Cl2 N6 O3'
_chemical_formula_moiety         'C17 H12 Cl2 N6 O3'
_chemical_formula_sum            'C17 H12 Cl2 N6 O3'
_chemical_formula_weight         419.23
_chemical_name_systematic
;
<i>N</i>'-(3,4-Dichlorobenzylidene)-5-methyl-1-(4-nitrophenyl)-1<i>H</i>-
1,2,3-triazole-4-carbohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 119.559(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6309(3)
_cell_length_b                   22.7059(10)
_cell_length_c                   13.3019(5)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.51
_cell_volume                     1742.08(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38004
_diffrn_reflns_theta_full        32.11
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.9914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                5280
_reflns_number_total             6085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6804.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235052
_cod_database_fobs_code          2235052