Isotypic crystal structures of 2,6-dibromo-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline and 2,6-dichloro-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline
Kautny, Paul; Fröhlich, Johannes; Stöger, Berthold; Weil, Matthias; Acta Crystallographica Section E 70 (2014) 65–67; doi:10.1107/S1600536814010964

data_2239793
_publ_section_title
;
 Isotypic crystal structures of
 2,6-dibromo-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline and
 2,6-dichloro-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              65
_journal_page_last               67
_journal_paper_doi               10.1107/S1600536814010964
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H11 Br2 N3 O4'
_chemical_formula_moiety         'C18 H11 Br2 N3 O4'
_chemical_formula_sum            'C18 H11 Br2 N3 O4'
_chemical_formula_weight         493.1
_chemical_name_systematic
;
2,6-Dibromo-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 107.576(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4705(7)
_cell_length_b                   11.6686(6)
_cell_length_c                   11.7081(7)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.9
_cell_volume                     1754.39(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek, <i>et al.</i>, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52187
_diffrn_reflns_theta_full        35.06
_diffrn_reflns_theta_max         35.06
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    4.652
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.8663
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    44
_refine_ls_number_parameters     244
_refine_ls_number_reflns         7731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0072
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                5557
_reflns_number_total             7731
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su0003sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239793
_cod_database_fobs_code          2239793