9,10-Dibromotriptycene
Rebecca J. Abergel; Mircea Dinca; Acta Crystallographica Section E 60 (2004) o1248–o1249; doi:10.1107/S1600536804013753

data_2203864
_publ_section_title
;
 9,10-Dibromotriptycene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1248
_journal_page_last               o1249
_journal_paper_doi               10.1107/S1600536804013753
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C20 H12 Br2 '
_chemical_formula_sum            'C20 H12 Br2'
_chemical_formula_weight         412.12
_chemical_melting_point          588
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 92.639(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.0753(8)
_cell_length_b                   13.6980(10)
_cell_length_c                   14.0540(10)
_cell_measurement_reflns_used    1610
_cell_measurement_temperature    167.2
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.9
_cell_volume                     1552.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001--2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    teXsan
_computing_publication_material  teXsan
_computing_structure_refinement
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 1998)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9101
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.228
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2073
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                2073
_reflns_number_total             3164
_reflns_threshold_expression     F^2^>3\s(F^2^)
_cod_data_source_file            cf6346.cif
_cod_data_source_block           I
_cod_original_cell_volume        1552.9(3)
_cod_original_sg_symbol_Hall     '-p 2yab'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C20 H12 Br2 '
_cod_database_code               2203864
_cod_database_fobs_code          2203864