(1<i>RS</i>,2<i>RS</i>,3<i>SR</i>,4<i>SR</i>,9<i>RS</i>)-1,2,3,9-Tetrabromo-1,2,3,4-tetrahydro-1,4-methanonaphthalene
Ísmail Çelik; Cem Cüneyt Ersanlı; Mehmet Akkurt; Arif Daştan; Santiago García-Granda; Acta Crystallographica Section E 62 (2006) o3483–o3485; doi:10.1107/S1600536806027723

data_2210011
_publ_section_title
(1<i>RS</i>,2<i>RS</i>,3<i>SR</i>,4<i>SR</i>,9<i>RS</i>)-1,2,3,9-Tetrabromo-1,2,3,4-tetrahydro-1,4-methanonaphthalene
_journal_coeditor_code           TK2061
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3483
_journal_page_last               o3485
_journal_paper_doi               10.1107/S1600536806027723
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H8 Br4'
_chemical_formula_moiety         'C11 H8 Br4'
_chemical_formula_sum            'C11 H8 Br4'
_chemical_formula_weight         459.77
_chemical_name_systematic
;
(1RS,2RS,3SR,4SR,9RS)-1,2,3,9-Tetrabromo-1,2,3,4-tetrahydro-
1,4-methanonaphthalene
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.0790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.62200(10)
_cell_length_b                   13.6490(3)
_cell_length_c                   13.7350(3)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      68.251
_cell_measurement_theta_min      2.209
_cell_volume                     1240.60(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2200
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.939
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       0.0193(14)
_refine_ls_extinction_expression fc^*^=kfc[1+0.001xfc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.035
_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^)+(0.0436P)^2^+1.8439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                2163
_reflns_number_total             2200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2061.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210011
_cod_database_fobs_code          2210011