<i>rac</i>-(2<i>R*</i>,3<i>S</i>*,5<i>S*</i>,6<i>R*</i>,7<i>S*</i>,8<i>S</i>*)-7,8-Dichlorobicyclo[2.2.2]octane-2,3,5,6-tetrayl tetraacetate
Şahin, Ertan; Baran, Arif; Balcı, Metin; Acta Crystallographica Section E 65 (2009) o526–o527; doi:10.1107/S160053680900484X

data_2221126
_publ_section_title
;<i>rac</i>-(2<i>R*</i>,3<i>S</i>*,5<i>S*</i>,6<i>R*</i>,7<i>S*</i>,8<i>S</i>*)-7,8-Dichlorobicyclo[2.2.2]octane-2,3,5,6-tetrayl
 tetraacetate
;
_journal_coeditor_code           KP2205
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o526
_journal_page_last               o527
_journal_paper_doi               10.1107/S160053680900484X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H20 Cl2 O8'
_chemical_formula_moiety         'C16 H20 Cl2 O8'
_chemical_formula_sum            'C16 H20 Cl2 O8'
_chemical_formula_weight         411.22
_chemical_name_systematic
;
<i>rac</i>-(2<i>R*</i>,3<i>S</i>*,5<i>S*</i>,6<i>R*</i>,7<i>S*</i>,
8<i>S</i>*)-7,8-Dichlorobicyclo[2.2.2]octane-2,3,5,6-tetrayl tetraacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 90.189(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1061(3)
_cell_length_b                   13.3383(4)
_cell_length_c                   14.2229(3)
_cell_measurement_reflns_used    16740
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.0326
_cell_measurement_theta_min      2.9015
_cell_volume                     1917.21(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54750
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0494P)^2^+0.7822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                5575
_reflns_number_total             5628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2205.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2221126
_cod_database_fobs_code          2221126