4,6-Dibromo-<i>N</i>-{3-[(4,6-dibromo-2,3-dimethylphenyl)imino]butan-2-ylidene}-2,3-dimethylaniline
Huang, Lina; Du, Zhengyin; Liu, Wei; Che, Fushou; Acta Crystallographica Section E 69 (2013) o1496–; doi:10.1107/S1600536813023921

data_2238666
_publ_section_title
;
 4,6-Dibromo-<i>N</i>-{3-[(4,6-dibromo-2,3-dimethylphenyl)imino]butan-2-ylidene}-2,3-dimethylaniline
;
_journal_coeditor_code           RK2409
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1496
_journal_paper_doi               10.1107/S1600536813023921
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H20 Br4 N2'
_chemical_formula_moiety         'C20 H20 Br4 N2'
_chemical_formula_sum            'C20 H20 Br4 N2'
_chemical_formula_weight         607.98
_chemical_name_systematic
4,6-Dibromo-<i>N</i>-{3-[(4,6-dibromo-2,3-dimethylphenyl)imino]butan-2-ylidene}-2,3-dimethylaniline
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.782(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5582(6)
_cell_length_b                   12.8881(15)
_cell_length_c                   14.8377(11)
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.3940
_cell_measurement_theta_min      3.3990
_cell_volume                     1050.43(19)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2013)'
_computing_data_reduction        '<i>CrysAlis RED</i> (Agilent, 2013)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_solution    '<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9324
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Eos)'
_diffrn_measurement_method       \w--scans
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4675
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         4.57
_exptl_absorpt_coefficient_mu    9.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2013)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0802P)^2^+2.2115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                1777
_reflns_number_total             1921
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2409.cif
_cod_data_source_block           I
_cod_database_code               2238666