(<i>Z</i>)-4-Bromo-<i>N</i>-{(<i>Z</i>)-3-[(4-bromo-2,6-diisopropylphenyl)imino]butan-2-ylidene}-2,6-diisopropylaniline
Zhang, Cun; Wu, Guo-Fan; Huang, Bao-Mei; Lu, Xiao-Quan; Acta Crystallographica Section E 69 (2013) o216–; doi:10.1107/S160053681205194X

data_2237426
_publ_section_title
;
 (<i>Z</i>)-4-Bromo-<i>N</i>-{(<i>Z</i>)-3-[(4-bromo-2,6-diisopropylphenyl)imino]butan-2-ylidene}-2,6-diisopropylaniline
;
_journal_coeditor_code           XU5664
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o216
_journal_paper_doi               10.1107/S160053681205194X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C28 H38 Br2 N2'
_chemical_formula_moiety         'C28 H38 Br2 N2'
_chemical_formula_sum            'C28 H38 Br2 N2'
_chemical_formula_weight         562.42
_chemical_name_systematic
;
(<i>Z</i>)-4-Bromo-<i>N</i>-{(<i>Z</i>)-3-[(4-bromo-2,6-
diisopropylphenyl)imino]butan-2-ylidene}-2,6-diisopropylaniline
;
_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                 104.905(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.099(3)
_cell_length_b                   12.199(4)
_cell_length_c                   13.566(5)
_cell_measurement_reflns_used    1370
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.86
_cell_volume                     1455.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7266
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.802
_exptl_absorpt_correction_T_max  0.6181
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0524
_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^)+(0.1000P)^2^+0.7029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                1460
_reflns_number_total             2685
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5664.cif
_cod_data_source_block           I
_cod_original_cell_volume        1455.2(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237426
_cod_database_fobs_code          2237426