A 1:1 cocrystal of (1<i>R</i>,3<i>S</i>,4<i>S</i>,6<i>R</i>)-1,2,3,4,5,6-hexabromo-1,2,3,4,5,6-hexahydropentalene and (1<i>R</i>,2<i>R</i>,4<i>S</i>,5<i>S</i>)-1,2,3,4,5,6-hexabromo-1,2,4,5-tetrahydropentalene
Hökelek, Tuncer; Günbaş, Duygu D.; Algı, Fatih; Balcı, Metin; Acta Crystallographica Section E 62 (2006) o2466–o2468; doi:10.1107/S1600536806012645

data_2209155
_publ_section_title
;A 1:1 cocrystal of
 (1<i>R</i>,3<i>S</i>,4<i>S</i>,6<i>R</i>)-1,2,3,4,5,6-hexabromo-1,2,3,4,5,6-hexahydropentalene
 and
 (1<i>R</i>,2<i>R</i>,4<i>S</i>,5<i>S</i>)-1,2,3,4,5,6-hexabromo-1,2,4,5-tetrahydropentalene
;
_journal_coeditor_code           ER2002
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2466
_journal_page_last               o2468
_journal_paper_doi               10.1107/S1600536806012645
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H6 Br6, C8 H4 Br6'
_chemical_formula_moiety         'C8 H6 Br6, C8 H4 Br6'
_chemical_formula_sum            'C16 H10 Br12'
_chemical_formula_weight         1161.04
_chemical_name_systematic
;
(1R,3S,4S,6R)-1,2,3,4,5,6-hexabromo-1,2,3,4,5,6-hexahydropentalene--
(1R,2R,4S,5S)-1,2,3,4,5,6-hexabromo-1,2,4,5-tetrahydropentalene (1/1)
;
_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           SHELXL-97
_cell_angle_alpha                72.274(3)
_cell_angle_beta                 71.128(3)
_cell_angle_gamma                69.733(2)
_cell_formula_units_Z            1
_cell_length_a                   8.258(2)
_cell_length_b                   8.483(2)
_cell_length_c                   10.850(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      5.2
_cell_volume                     658.6(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2495
_diffrn_reflns_theta_full        69.01
_diffrn_reflns_theta_max         69.01
_diffrn_reflns_theta_min         4.41
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.718
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.381
_refine_diff_density_min         -2.976
_refine_ls_extinction_coef       0.0054(10)
_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   1.361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1233
_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^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2910
_refine_ls_wR_factor_ref         0.2990
_reflns_number_gt                2314
_reflns_number_total             2364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2002.cif
_cod_data_source_block           I
_cod_database_code               2209155
_cod_database_fobs_code          2209155