2,8-Dibromo-4,10-dichloro-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
Zhu, Kai-Xian; Craig, Donald C.; Try, Andrew C.; Acta Crystallographica Section E 64 (2008) o1797–; doi:10.1107/S1600536808026226

data_2219444
_publ_section_title
2,8-Dibromo-4,10-dichloro-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
_journal_coeditor_code           TK2290
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1797
_journal_paper_doi               10.1107/S1600536808026226
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H10 Br2 Cl2 N2'
_chemical_formula_moiety         'C15 H10 Br2 Cl2 N2'
_chemical_formula_sum            'C15 H10 Br2 Cl2 N2'
_chemical_formula_weight         449.0
_chemical_melting_point          471
_chemical_name_common
;
2,8-dibromo-4,10-dichloro Tr\"oger's base
;
_chemical_name_systematic
;
2,8-Dibromo-4,10-dichloro-6<i>H</i>,12<i>H</i>-5,11-
methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
;
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.910(2)
_cell_length_b                   12.601(3)
_cell_length_c                   15.230(4)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1518.0(7)
_computing_cell_refinement       'CAD-4 (Schagen <i>et al.</i>,  1989)'
_computing_data_collection       'CAD-4 (Schagen <i>et al.</i>,  1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'RAELS (Rae, 1996)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1394
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.639
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'de Meulenaer & Tompa (1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.02
_refine_ls_abs_structure_details
;
Flack (1983), 0 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1394
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                1028
_reflns_number_total             1394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2290.cif
_cod_data_source_block           I
_cod_database_code               2219444
_cod_database_fobs_code          2219444