1,3,4,6,7,9-Hexabromo-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-trindene
Zhou, Sheng-Jun; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun; Acta Crystallographica Section E 63 (2007) o3819–o3819; doi:10.1107/S1600536807039578

data_2215082
_publ_section_title
;
 1,3,4,6,7,9-Hexabromo-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-trindene
;
_journal_coeditor_code           ER2037
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3819
_journal_page_last               o3819
_journal_paper_doi               10.1107/S1600536807039578
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H12 Br6'
_chemical_formula_moiety         'C15 H12 Br6'
_chemical_formula_sum            'C15 H12 Br6'
_chemical_formula_weight         671.71
_chemical_name_systematic
;
1,3,4,6,7,9-Hexabromo-2,3,4,5,6,7,8,9-octahydro-1H-trindene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.436(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.907(3)
_cell_length_b                   9.712(2)
_cell_length_c                   18.010(5)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.719
_cell_measurement_theta_min      2.923
_cell_volume                     1725.1(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX 2000 CCD'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.955
_exptl_absorpt_correction_T_max  0.1668
_exptl_absorpt_correction_T_min  0.1024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.763
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0461
_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^)+9.0620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2635
_reflns_number_total             3031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2037.cif
_cod_data_source_block           I
_cod_original_cell_volume        1725.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215082
_cod_database_fobs_code          2215082