1,4-Bis(4-bromo-2,6-diisopropylphenyl)-1,4-diazabuta-1,3-diene
Guzei, Ilia A.; Hill, Nicholas J.; Van Hout, Matthew R.; Acta Crystallographica Section E 66 (2010) o40–o41; doi:10.1107/S1600536809050843

data_2224575
_publ_section_title
;
 1,4-Bis(4-bromo-2,6-diisopropylphenyl)-1,4-diazabuta-1,3-diene
;
_journal_coeditor_code           BX2248
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o40
_journal_page_last               o41
_journal_paper_doi               10.1107/S1600536809050843
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H34 Br2 N2'
_chemical_formula_moiety         'C26 H34 Br2 N2'
_chemical_formula_sum            'C26 H34 Br2 N2'
_chemical_formula_weight         534.37
_chemical_name_systematic
;
1,4-Bis(4-bromo-2,6-diisopropylphenyl)-1,4-diazabuta-1,3-diene
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.260(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.961(3)
_cell_length_b                   17.848(7)
_cell_length_c                   8.620(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.28
_cell_volume                     1336.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'GIS (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,  2009)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
publCIF (Westrip, 2009) and modiCIFer (Guzei,
2007)
;
_computing_structure_refinement
'SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,  2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2286
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.428317
_exptl_absorpt_correction_T_min  0.103404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Bruker, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.598
_refine_ls_extinction_coef       0.038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+1.8430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                1585
_reflns_number_total             2286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2248.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224575
_cod_database_fobs_code          2224575