6-Chloro-<i>N</i>'-(2,4-dichlorobenzylidene)nicotinohydrazide
Feng Zhi; Yi-Lin Yang; Acta Crystallographica Section E 63 (2007) o4471–o4471; doi:10.1107/S1600536807053184

data_2215987
_publ_section_title
;
 6-Chloro-<i>N</i>'-(2,4-dichlorobenzylidene)nicotinohydrazide
;
_journal_coeditor_code           HG2327
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4471
_journal_page_last               o4471
_journal_paper_doi               10.1107/S1600536807053184
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H8 Cl3 N3 O'
_chemical_formula_moiety         'C13 H8 Cl3 N3 O'
_chemical_formula_sum            'C13 H8 Cl3 N3 O'
_chemical_formula_weight         328.57
_chemical_name_systematic
;
6-Chloro-N'-(2,4-dichlorobenzylidene)nicotinohydrazide
;
_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                106.70(3)
_cell_angle_beta                 92.36(3)
_cell_angle_gamma                96.94(3)
_cell_formula_units_Z            2
_cell_length_a                   4.6670(9)
_cell_length_b                   12.202(2)
_cell_length_c                   12.935(3)
_cell_measurement_reflns_used    872
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.5
_cell_volume                     698.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1583
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5653
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.8696
_exptl_absorpt_correction_T_min  0.8434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.2038
_refine_ls_R_factor_gt           0.0857
_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^)+(0.0596P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                1141
_reflns_number_total             2827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2327.cif
_cod_data_source_block           I
_cod_original_cell_volume        698.1(2)
_cod_database_code               2215987
_cod_database_fobs_code          2215987