Crystal structure of 4-bromo-<i>N</i>-(2-bromo-3-nitrobenzyl)-2-nitronaphthalen-1-amine
Singh, Vijay P.; Venkateshwaran, Krishnan; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) o960–o961; doi:10.1107/S160053681401719X

data_2239839
_publ_section_title
;
 Crystal structure of
 4-bromo-<i>N</i>-(2-bromo-3-nitrobenzyl)-2-nitronaphthalen-1-amine
;
_journal_coeditor_code           TK5325
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o960
_journal_page_last               o961
_journal_paper_doi               10.1107/S160053681401719X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H11 Br2 N3 O4'
_chemical_formula_moiety         'C17 H11 Br2 N3 O4'
_chemical_formula_sum            'C17 H11 Br2 N3 O4'
_chemical_formula_weight         481.11
_chemical_name_systematic
;
4-Bromo-<i>N</i>-(2-bromo-3-nitrobenzyl)-2-nitronaphthalen-1-amine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                76.973(4)
_cell_angle_beta                 81.053(4)
_cell_angle_gamma                76.302(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3675(4)
_cell_length_b                   8.5812(5)
_cell_length_c                   12.2691(5)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.9305
_cell_measurement_theta_min      4.9777
_cell_volume                     829.01(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12164
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         35.011
_diffrn_reflns_theta_min         4.988
_exptl_absorpt_coefficient_mu    4.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4118
_reflns_number_total             6700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5325sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        829.00(8)
_cod_database_code               2239839
_cod_database_fobs_code          2239839
_shelx_hkl_checksum              46595
_shelx_res_checksum              52929
_shelxl_version_number           .2013