<i>N</i>'-[1-(4-Chlorophenyl)ethylidene]-5-methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
Fun, Hoong-Kun; Quah, Ching Kheng; Nitinchandra; Kalluraya, Balakrishna; Shetty, Shobhitha; Acta Crystallographica Section E 68 (2012) o2164–; doi:10.1107/S1600536812027535

data_2235523
_publ_section_title
;
 <i>N</i>'-[1-(4-Chlorophenyl)ethylidene]-5-methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
;
_journal_coeditor_code           IS5158
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2164
_journal_paper_doi               10.1107/S1600536812027535
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H15 Cl N6 O3'
_chemical_formula_moiety         'C18 H15 Cl N6 O3'
_chemical_formula_sum            'C18 H15 Cl N6 O3'
_chemical_formula_weight         398.81
_chemical_name_systematic
;
<i>N</i>'-[1-(4-Chlorophenyl)ethylidene]-5-methyl-1-(4-nitrophenyl)-1<i>H</i>-
1,2,3-triazole-4-carbohydrazide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.8160(10)
_cell_angle_beta                 81.4020(10)
_cell_angle_gamma                76.3730(10)
_cell_formula_units_Z            2
_cell_length_a                   8.66030(10)
_cell_length_b                   10.28440(10)
_cell_length_c                   10.40330(10)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.10
_cell_measurement_theta_min      2.44
_cell_volume                     887.839(16)
_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
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29293
_diffrn_reflns_theta_full        35.23
_diffrn_reflns_theta_max         35.23
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.9268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.2969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                6598
_reflns_number_total             7839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5158.cif
_cod_data_source_block           I
_cod_database_code               2235523
_cod_database_fobs_code          2235523