Crystal structure of 4,4'-(ethane-1,2-diyl)bis(2,6-dibromoaniline)
Hauptvogel, Ines; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 71 (2015) 97–99; doi:10.1107/S2056989014027182

data_2240327
_publ_section_title
;
 Crystal structure of 4,4'-(ethane-1,2-diyl)bis(2,6-dibromoaniline)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              97
_journal_page_last               99
_journal_paper_doi               10.1107/S2056989014027182
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H12 Br4 N2'
_chemical_formula_moiety         'C14 H12 Br4 N2'
_chemical_formula_sum            'C14 H12 Br4 N2'
_chemical_formula_weight         527.86
_chemical_name_common
;
4,4'-Diamino-3,3',5,5'-tetrabromobibenzyl
;
_chemical_name_systematic
;
4,4'-(Ethane-1,2-diyl)bis(2,6-dibromoaniline)
;
_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                 96.706(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1219(4)
_cell_length_b                   4.4962(2)
_cell_length_c                   21.5327(9)
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.59
_cell_volume                     780.94(6)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6211
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    10.297
_exptl_absorpt_correction_T_max  0.4930
_exptl_absorpt_correction_T_min  0.1482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0287P)^2^+0.4643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                1213
_reflns_number_total             1356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5742sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        780.95(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240327
_cod_database_fobs_code          2240327