2,10-Bis(3-bromophenyl)-3,7,11,15-tetraoxa-8,16-diazatricyclo[12.2.1.1^6,9^]octadeca-1(16),6(18),8,14(17)-tetraene
Ha, Kwang; Park, Sae Byul; Lee, Young Ju; Kim, Hyung Jin; Acta Crystallographica Section E 66 (2010) o2120–; doi:10.1107/S1600536810028813

data_2227022
_publ_section_title
;
 2,10-Bis(3-bromophenyl)-3,7,11,15-tetraoxa-8,16-diazatricyclo[12.2.1.1^6,9^]octadeca-1(16),6(18),8,14(17)-tetraene
;
_journal_coeditor_code           NG5004
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2120
_journal_paper_doi               10.1107/S1600536810028813
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H20 Br2 N2 O4'
_chemical_formula_moiety         'C24 H20 Br2 N2 O4'
_chemical_formula_sum            'C24 H20 Br2 N2 O4'
_chemical_formula_weight         560.24
_chemical_name_systematic
;
2,10-Bis(3-bromophenyl)-3,7,11,15-tetraoxa-8,16-
diazatricyclo[12.2.1.1^6,9^]octadeca-1(16),6(18),8,14(17)-tetraene
;
_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                93.7350(10)
_cell_angle_beta                 99.5640(10)
_cell_angle_gamma                102.3630(10)
_cell_formula_units_Z            1
_cell_length_a                   5.6446(4)
_cell_length_b                   7.3703(5)
_cell_length_c                   13.7010(10)
_cell_measurement_reflns_used    2388
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.84
_cell_volume                     546.03(7)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4051
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.796923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.872
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0000P)^2^+3.5324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2040
_reflns_number_total             2645
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5004.cif
_cod_data_source_block           I
_cod_database_code               2227022
_cod_database_fobs_code          2227022