2,2-<i>exo</i>-3,5,6-Pentabromobicycloheptane
Hökelek, Tuncer; Çelik, Ïsmail; Tutar, Ahmet; Çakmak, Osman; Acta Crystallographica Section E 57 (2001) o709–o711; doi:10.1107/S1600536801010728

data_2200466
_publ_section_title
;
 2,2-<i>exo</i>-3,5,6-Pentabromobicycloheptane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o709
_journal_page_last               o711
_journal_paper_doi               10.1107/S1600536801010728
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H7 Br5'
_chemical_formula_moiety         'C7 H7 Br5'
_chemical_formula_sum            'C7 H7 Br5'
_chemical_formula_weight         490.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.765(2)
_cell_length_b                   13.822(2)
_cell_length_c                   12.114(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1128.6(5)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .960
_diffrn_measured_fraction_theta_max .960
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0150
_diffrn_reflns_av_sigmaI/netI    .1381
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2599
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.751
_exptl_absorpt_correction_T_max  .169
_exptl_absorpt_correction_T_min  .137
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.035
_refine_diff_density_min         -.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .982
_refine_ls_R_factor_all          .1616
_refine_ls_R_factor_gt           .0640
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0557P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1327
_reflns_number_gt                1112
_reflns_number_total             2291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200466
_cod_database_fobs_code          2200466