4-Nitro-<i>N</i>-(3-nitrophenyl)benzamide
Johnston, Dean H.; Taylor, Colin R.; Acta Crystallographica Section E 67 (2011) o2735–; doi:10.1107/S1600536811038062

data_2232130
_publ_section_title
;
 4-Nitro-<i>N</i>-(3-nitrophenyl)benzamide
;
_journal_coeditor_code           ZL2389
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2735
_journal_paper_doi               10.1107/S1600536811038062
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H9 N3 O5'
_chemical_formula_moiety         'C13 H9 N3 O5'
_chemical_formula_sum            'C13 H9 N3 O5'
_chemical_formula_weight         287.23
_chemical_melting_point          502
_chemical_name_common            4-nitro-N-(3-nitrophenyl)benzamide
_chemical_name_systematic
;
4-Nitro-<i>N</i>-(3-nitrophenyl)benzamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2011.4-1'
_cell_angle_alpha                90
_cell_angle_beta                 90.294(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8878(6)
_cell_length_b                   21.686(3)
_cell_length_c                   7.3919(11)
_cell_measurement_reflns_used    1373
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.5699
_cell_measurement_theta_min      2.7556
_cell_volume                     623.21(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 and GIS (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008), and
POV-Ray (Cason,
2004)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3940
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0460P)^2^+0.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                1008
_reflns_number_total             1136
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            zl2389.cif
_cod_data_source_block           I
_cod_original_cell_volume        623.20(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232130
_cod_database_fobs_code          2232130