2,9-Diiodohexacyclo[9.3.1.1^2,6^.1^4,8^.1^9,13^.0^1,8^]octadecane
Ioannou, Savvas; Moushi, Eleni; Acta Crystallographica Section E 68 (2012) o2340–o2341; doi:10.1107/S1600536812026797

data_2236039
_publ_section_title
;
 2,9-Diiodohexacyclo[9.3.1.1^2,6^.1^4,8^.1^9,13^.0^1,8^]octadecane
;
_journal_coeditor_code           ZJ2079
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2340
_journal_page_last               o2341
_journal_paper_doi               10.1107/S1600536812026797
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H24 I2'
_chemical_formula_moiety         'C18 H24 I2'
_chemical_formula_sum            'C18 H24 I2'
_chemical_formula_weight         494.17
_chemical_name_systematic
;
2,9-Diiodohexacyclo[9.3.1.1^2,6^.1^4,8^.1^9,13^.0^1,8^]octadecane
;
_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                67.964(11)
_cell_angle_beta                 74.368(10)
_cell_angle_gamma                78.258(10)
_cell_formula_units_Z            1
_cell_length_a                   6.8912(8)
_cell_length_b                   6.9725(9)
_cell_length_c                   8.9927(10)
_cell_measurement_reflns_used    1750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8161
_cell_measurement_theta_min      3.0838
_cell_volume                     383.16(9)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008\\)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008\\)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008\\)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006\\) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006\\)
;
_computing_publication_material
'WinGX (Farrugia, 1999\\) and publCIF (Westrip, 2010\\)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008\\)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008\\)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova Dual (Cu at 0) Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2333
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    4.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008\\)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1346
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0358P)^2^+1.7753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                1284
_reflns_number_total             1346
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2079.cif
_cod_data_source_block           I
_cod_database_code               2236039
_cod_database_fobs_code          2236039