<i>exo</i>-10,11-Dibromotricyclo[6.3.1.0^2,7^]dodeca-2,4,6,9-tetraene
Johnson, Kevin R. D.; Bender, Christopher O.; Boeré, René T.; Acta Crystallographica Section E 67 (2011) o2975–; doi:10.1107/S1600536811041730

data_2232426
_publ_section_title
;
 <i>exo</i>-10,11-Dibromotricyclo[6.3.1.0^2,7^]dodeca-2,4,6,9-tetraene
;
_journal_coeditor_code           PV2455
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2975
_journal_paper_doi               10.1107/S1600536811041730
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H10 Br2'
_chemical_formula_moiety         'C12 H10 Br2'
_chemical_formula_sum            'C12 H10 Br2'
_chemical_formula_weight         314.02
_chemical_melting_point_gt       355
_chemical_melting_point_lt       356
_chemical_name_common
;
exo-3,4-Dibromo-6,7-benzobicyclo[3.2.1]octa-2,6-diene
;
_chemical_name_systematic
;
10,11-dibromotricyclo[6.3.1.0^2,7^]dodeca-2,4,6,9-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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.9360(10)
_cell_angle_beta                 78.8670(10)
_cell_angle_gamma                83.6650(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8554(5)
_cell_length_b                   8.0926(6)
_cell_length_c                   10.1024(7)
_cell_measurement_reflns_used    4757
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.57
_cell_volume                     538.13(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6108
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    7.487
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.452
_refine_ls_extinction_coef       0.0205(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0158
_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^)+(0.0181P)^2^+0.3469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                2240
_reflns_number_total             2354
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2455.cif
_cod_data_source_block           I
_cod_database_code               2232426
_cod_database_fobs_code          2232426