4,4'-Dibromo-2,2'-[<i>m</i>-phenylenebis(nitrilomethanylylidene)]diphenol
Ha, Kwang; Acta Crystallographica Section E 67 (2011) o2234–; doi:10.1107/S1600536811030431

data_2231562
_publ_section_title
;
 4,4'-Dibromo-2,2'-[<i>m</i>-phenylenebis(nitrilomethanylylidene)]diphenol
;
_journal_coeditor_code           IS2759
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2234
_journal_paper_doi               10.1107/S1600536811030431
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H14 Br2 N2 O2'
_chemical_formula_moiety         'C20 H14 Br2 N2 O2'
_chemical_formula_sum            'C20 H14 Br2 N2 O2'
_chemical_formula_weight         474.15
_chemical_name_common
;
4,4'-Dibromo-2,2'-[1,3-phenylenebis(nitrilomethanylylidene)]diphenol
;
_chemical_name_systematic
;
4-bromo-2-(N-{3-[(4-bromo-2-
hydroxyphenyl)methylideneamino]phenyl}carboximidoyl)phenol
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.326(2)
_cell_length_b                   37.226(6)
_cell_length_c                   3.8726(7)
_cell_measurement_reflns_used    2519
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.19
_cell_volume                     1776.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            11852
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1332
_reflns_number_total             2236
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2759.cif
_cod_data_source_block           I
_cod_database_code               2231562
_cod_database_fobs_code          2231562