<i>N</i>'-[(<i>E</i>)-2-Chloro-5-nitrobenzylidene]-2-nitrobenzohydrazide
Liu, Huanyu; Acta Crystallographica Section E 66 (2010) o2026–; doi:10.1107/S1600536810026723

data_2226906
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-2-Chloro-5-nitrobenzylidene]-2-nitrobenzohydrazide
;
_journal_coeditor_code           HB5545
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2026
_journal_paper_doi               10.1107/S1600536810026723
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H9 Cl N4 O5'
_chemical_formula_moiety         'C14 H9 Cl N4 O5'
_chemical_formula_sum            'C14 H9 Cl N4 O5'
_chemical_formula_weight         348.70
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-2-Chloro-5-nitrobenzylidene]-2-nitrobenzohydrazide
;
_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                77.621(5)
_cell_angle_beta                 87.674(6)
_cell_angle_gamma                76.271(5)
_cell_formula_units_Z            2
_cell_length_a                   7.432(3)
_cell_length_b                   9.296(4)
_cell_length_c                   12.404(5)
_cell_measurement_reflns_used    1380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.3
_cell_volume                     813.1(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4610
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                1878
_reflns_number_total             2863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5545.cif
_cod_data_source_block           I
_cod_database_code               2226906
_cod_database_fobs_code          2226906