4,10-Dibromo-2,8-dimethyl-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
Faroughi, Masoud; Try, Andrew C.; Turner, Peter; Acta Crystallographica Section E 63 (2007) o3030–o3030; doi:10.1107/S1600536807025007

data_2214014
_publ_section_title
4,10-Dibromo-2,8-dimethyl-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
_journal_coeditor_code           ZL2032
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3030
_journal_page_last               o3030
_journal_paper_doi               10.1107/S1600536807025007
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H16 Br2 N2'
_chemical_formula_moiety         'C17 H16 Br2 N2'
_chemical_formula_sum            'C17 H16 Br2 N2'
_chemical_formula_weight         408.14
_chemical_melting_point          465
_chemical_name_common
;
4,10-dibromo-2,8-dimethyl Tr\"oger's base
;
_chemical_name_systematic
;
4,10-Dibromo-2,8-dimethyl-6<i>H</i>,12<i>H</i>-5,11-
methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.259(6)
_cell_angle_beta                 106.185(6)
_cell_angle_gamma                103.093(6)
_cell_formula_units_Z            4
_cell_length_a                   10.169(4)
_cell_length_b                   11.477(5)
_cell_length_c                   15.269(6)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     1573.1(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
TEXSAN for Windows (Molecular Structure Corporation, 1998),
Xtal3.6 (Hall <i>et al.</i>,  1999), ORTEPII (Johnson, 1976)
and
WinGX (Farrugia, 1999)
;
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15349
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0.4
_diffrn_standards_number         96
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                5002
_reflns_number_total             7031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2032.cif
_cod_data_source_block           I
_cod_database_code               2214014
_cod_database_fobs_code          2214014