(6<i>RS</i>,9<i>SR</i>)-6,7-Dibromo-1,2,3,4-tetrahydro-1,4-methanoanthracene
Chen, Kew-Yu; Chang, Ming-Jen; Fang, Tzu-Chien; Acta Crystallographica Section E 67 (2011) o1147–; doi:10.1107/S1600536811013572

data_2230100
_publ_section_title
;
 (6<i>RS</i>,9<i>SR</i>)-6,7-Dibromo-1,2,3,4-tetrahydro-1,4-methanoanthracene
;
_journal_coeditor_code           NR2004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1147
_journal_paper_doi               10.1107/S1600536811013572
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H12 Br2'
_chemical_formula_moiety         'C15 H12 Br2'
_chemical_formula_sum            'C15 H12 Br2'
_chemical_formula_weight         352.07
_chemical_name_common
;
(6<i>RS</i>,9<i>SR</i>)-6,7-Dibromo-1,2,3,4-tetrahydro-1,4-methanoanthracene
;
_chemical_name_systematic
;
(6<i>RS</i>,9<i>SR</i>)-6,7-
dibromotetracyclo[10.2.1.0^2,11^.0^4,9^]pentadeca-2,4(9),5,7,10-pentaene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.781(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.437(3)
_cell_length_b                   6.3565(8)
_cell_length_c                   18.416(2)
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.502
_cell_measurement_theta_min      3.333
_cell_volume                     2547.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6895
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    6.337
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.398947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                1817
_reflns_number_total             2501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nr2004.cif
_cod_data_source_block           I
_cod_original_cell_volume        2547.6(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230100
_cod_database_fobs_code          2230100