{5-Chloro-2-[(4-nitrobenzylidene)amino]phenyl}(phenyl)methanone
Aslam, M.; Anis, I.; Afza, N.; Nelofar, A.; Yousuf, S.; Acta Crystallographica Section E 67 (2011) o3215–; doi:10.1107/S1600536811046162

data_2232932
_publ_section_title
;
 {5-Chloro-2-[(4-nitrobenzylidene)amino]phenyl}(phenyl)methanone
;
_journal_coeditor_code           RZ2660
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3215
_journal_paper_doi               10.1107/S1600536811046162
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H13 Cl N2 O3'
_chemical_formula_moiety         'C20 H13 Cl N2 O3'
_chemical_formula_sum            'C20 H13 Cl N2 O3'
_chemical_formula_weight         364.77
_chemical_name_systematic
;
{5-Chloro-2-[(4-nitrobenzylidene)amino]phenyl}(phenyl)methanone
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.030(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.231(2)
_cell_length_b                   20.235(6)
_cell_length_c                   11.942(4)
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      2.65
_cell_volume                     1730.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9867
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0442P)^2^+0.6878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2059
_reflns_number_total             3117
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2660.cif
_cod_data_source_block           I
_cod_original_cell_volume        1730.1(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232932
_cod_database_fobs_code          2232932