2-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-<i>N</i>'-(2-chlorobenzylidene)acetohydrazide
He, Guo-Fang; Shi, Zhi-Qiang; Acta Crystallographica Section E 67 (2011) o48–; doi:10.1107/S1600536810050440

data_2228686
_publ_section_title
;
 2-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-<i>N</i>'-(2-chlorobenzylidene)acetohydrazide
;
_journal_coeditor_code           CV5009
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o48
_journal_paper_doi               10.1107/S1600536810050440
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H12 Cl N5 O'
_chemical_formula_moiety         'C15 H12 Cl N5 O'
_chemical_formula_sum            'C15 H12 Cl N5 O'
_chemical_formula_weight         313.75
_chemical_name_systematic
;
2-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-<i>N</i>'-(2-
chlorobenzylidene)acetohydrazide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.224(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.6777(16)
_cell_length_b                   11.726(4)
_cell_length_c                   13.328(5)
_cell_measurement_reflns_used    676
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      2.32
_cell_volume                     729.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3851
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details 'Flack (1983), 544 Flack pairs'
_refine_ls_abs_structure_Flack   0.55(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0267P)^2^+0.1806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                1370
_reflns_number_total             1902
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5009.cif
_cod_data_source_block           I
_cod_original_cell_volume        729.0(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228686
_cod_database_fobs_code          2228686