<i>anti</i>-1',6',7',8',9',14',15',16'-Octachlorodispiro[1,3-dioxolane-2,17'-pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadecane-18',2''-1,3-dioxolane]-7',15'-diene
Tenbusch, Megan E.; Brooker, Matthew D.; Timmerman, Jacob C.; Jones, Daniel S.; Etzkorn, Markus; Acta Crystallographica Section E 66 (2010) o1882–; doi:10.1107/S1600536810024669

data_2226960
_publ_section_title
;
 <i>anti</i>-1',6',7',8',9',14',15',16'-Octachlorodispiro[1,3-dioxolane-2,17'-pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadecane-18',2''-1,3-dioxolane]-7',15'-diene
;
_journal_coeditor_code           JH2171
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1882
_journal_paper_doi               10.1107/S1600536810024669
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H20 Cl8 O4'
_chemical_formula_moiety         'C22 H20 Cl8 O4'
_chemical_formula_sum            'C22 H20 Cl8 O4'
_chemical_formula_weight         631.98
_chemical_name_systematic
;
<i>anti</i>-1',6',7',8',9',14',15',16'-Octachlorodispiro[1,3-dioxolane-
2,17'-pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadecane-18',2''-1,3-
dioxolane]-7',15'-diene
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.099(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5332(7)
_cell_length_b                   7.9121(6)
_cell_length_c                   17.014(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.21
_cell_measurement_theta_min      5.29
_cell_volume                     1259.3(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_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, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens <i>et al.</i>,  2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4703
_diffrn_reflns_theta_full        67.44
_diffrn_reflns_theta_max         67.44
_diffrn_reflns_theta_min         4.73
_diffrn_standards_decay_%        13
_diffrn_standards_interval_count 62
_diffrn_standards_interval_time  57
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.438
_exptl_absorpt_correction_T_max  0.5606
_exptl_absorpt_correction_T_min  0.1904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.5139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                1702
_reflns_number_total             2275
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jh2171.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226960
_cod_database_fobs_code          2226960