(1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-2,2-Dibromo-10,10-dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
Ourhriss, Najia; Benharref, Ahmed; Saadi, Mohamed; Berraho, Moha; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) o724–; doi:10.1107/S1600536813009070

data_2237792
_publ_section_title
;
 (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-2,2-Dibromo-10,10-dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
;
_journal_coeditor_code           CV5397
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o724
_journal_paper_doi               10.1107/S1600536813009070
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H24 Br2 Cl2'
_chemical_formula_moiety         'C17 H24 Br2 Cl2'
_chemical_formula_sum            'C17 H24 Br2 Cl2'
_chemical_formula_weight         459.08
_chemical_name_systematic
(1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-2,2-Dibromo-10,10-dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.0^1,3^.0^9,11^]tridecane
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.045(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0112(6)
_cell_length_b                   11.6772(8)
_cell_length_c                   9.0849(6)
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.78
_cell_volume                     908.94(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6676
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    4.745
_exptl_absorpt_correction_T_max  0.8673
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.792
_refine_ls_abs_structure_details
'Flack & Bernardinelli (2000), 1096 Friedel pairs'
_refine_ls_abs_structure_Flack   0.039(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2910
_reflns_number_total             3720
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5397.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237792
_cod_database_fobs_code          2237792