δ-Hexabromocyclododecane
Köppen, Robert; Emmerling, Franziska; Kohl, Anka; Becker, Roland; Acta Crystallographica Section E 63 (2007) o3105–o3105; doi:10.1107/S1600536807026396

data_2214088
_publ_section_title
;
 \d-Hexabromocyclododecane
;
_journal_coeditor_code           BT2387
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3105
_journal_page_last               o3105
_journal_paper_doi               10.1107/S1600536807026396
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H18 Br6'
_chemical_formula_moiety         'C12 H18 Br6'
_chemical_formula_sum            'C12 H18 Br6'
_chemical_formula_weight         641.72
_chemical_name_common            Hexabromocyclododecane
_chemical_name_systematic
;
(1R,2S,5R,6S,9S,10R)-Hexabromocyclododecane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                116.807(8)
_cell_angle_beta                 96.310(9)
_cell_angle_gamma                104.703(9)
_cell_formula_units_Z            2
_cell_length_a                   9.218(6)
_cell_length_b                   10.664(7)
_cell_length_c                   10.807(7)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3.5
_cell_volume                     885.6(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.1682
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6072
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.584
_exptl_absorpt_correction_T_max  0.257
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.770
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                2183
_reflns_number_total             4046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2387.cif
_cod_data_source_block           I
_cod_database_code               2214088
_cod_database_fobs_code          2214088