4,4'-Dibromo-2,2'-[octane-1,8-diylbis(nitrilomethanylylidene)]diphenol
Ha, Kwang; Acta Crystallographica Section E 67 (2011) o2257–; doi:10.1107/S1600536811030790

data_2231631
_publ_section_title
;
 4,4'-Dibromo-2,2'-[octane-1,8-diylbis(nitrilomethanylylidene)]diphenol
;
_journal_coeditor_code           NG5205
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2257
_journal_paper_doi               10.1107/S1600536811030790
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H26 Br2 N2 O2'
_chemical_formula_moiety         'C22 H26 Br2 N2 O2'
_chemical_formula_sum            'C22 H26 Br2 N2 O2'
_chemical_formula_weight         510.27
_chemical_name_common
;
4,4'-Dibromo-2,2'-[octane-1,8-diylbis(nitrilomethanylylidene)]diphenol
;
_chemical_name_systematic
;
4-bromo-2-[({8-[(5-hydroxy-2-
methylphenyl)methylideneamino]octyl}imino)methyl]phenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.431(6)
_cell_angle_beta                 65.839(7)
_cell_angle_gamma                87.403(7)
_cell_formula_units_Z            1
_cell_length_a                   8.253(3)
_cell_length_b                   8.363(3)
_cell_length_c                   9.571(3)
_cell_measurement_reflns_used    1213
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.74
_cell_volume                     536.7(3)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3910
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.700897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                1445
_reflns_number_total             2557
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5205.cif
_cod_data_source_block           I
_cod_database_code               2231631
_cod_database_fobs_code          2231631