(<i>E</i>)-2-(4-Chlorophenoxy)-<i>N</i>'-(pyridin-4-ylmethylidene)acetohydrazide
Rao, Xiao-jin; Wu, Wen-Shi; Li, Chuan-hui; Huang, Yu-min; Acta Crystallographica Section E 69 (2013) o28–; doi:10.1107/S1600536812045989

data_2237134
_publ_section_title
;
 (<i>E</i>)-2-(4-Chlorophenoxy)-<i>N</i>'-(pyridin-4-ylmethylidene)acetohydrazide
;
_journal_coeditor_code           FB2275
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o28
_journal_paper_doi               10.1107/S1600536812045989
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H12 Cl N3 O2'
_chemical_formula_moiety         'C14 H12 Cl N3 O2'
_chemical_formula_sum            'C14 H12 Cl N3 O2'
_chemical_formula_weight         289.72
_chemical_name_systematic
;
(<i>E</i>)-2-(4-Chlorophenoxy)-<i>N</i>'-(pyridin-4-ylmethylidene)acetohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.586(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.059(4)
_cell_length_b                   5.3567(16)
_cell_length_c                   19.175(6)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.19
_cell_volume                     1298.1(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1999)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1999)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1999)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7114
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0370P)^2^+0.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2437
_reflns_number_total             2796
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2275.cif
_cod_data_source_block           I
_cod_original_cell_volume        1298.2(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237134
_cod_database_fobs_code          2237134