<i>syn</i>-1,2,3,4,5,6,7,8,11,11,12,12-Dodecachloro-9,10-dimethoxy-1,4,5,8-tetrahydro-1,4:5,8-dimethanoanthracene
Amanda J. Watson; Megan E. O'Brien; Matthew D. Brooker; Daniel S. Jones; Markus Etzkorn; Acta Crystallographica Section E 63 (2007) o3565–o3565; doi:10.1107/S1600536807034757

data_2214652
_publ_section_title
<i>syn</i>-1,2,3,4,5,6,7,8,11,11,12,12-Dodecachloro-9,10-dimethoxy-1,4,5,8-tetrahydro-1,4:5,8-dimethanoanthracene
_journal_coeditor_code           FL2148
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3565
_journal_page_last               o3565
_journal_paper_doi               10.1107/S1600536807034757
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H6 Cl12 O2'
_chemical_formula_moiety         'C18 H6 Cl12 O2'
_chemical_formula_sum            'C18 H6 Cl12 O2'
_chemical_formula_weight         679.63
_chemical_name_systematic
;
<i>syn</i>-1,2,3,4,5,6,7,8,11,11,12,12-Dodecachloro-9,10-dimethoxy-1,4,5,8-\
tetrahydro-1,4:5,8-dimethanoanthracene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.513(10)
_cell_angle_beta                 102.642(9)
_cell_angle_gamma                106.388(9)
_cell_formula_units_Z            2
_cell_length_a                   9.0234(9)
_cell_length_b                   10.4481(13)
_cell_length_c                   14.1446(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.86
_cell_measurement_theta_min      5.29
_cell_volume                     1230.5(3)
_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      293(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 \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9251
_diffrn_reflns_theta_full        67.43
_diffrn_reflns_theta_max         67.43
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 142
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.534
_exptl_absorpt_correction_T_max  0.2621
_exptl_absorpt_correction_T_min  0.0826
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.673
_refine_ls_extinction_coef       0.0031(4)
_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   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+0.9391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                3337
_reflns_number_total             4420
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fl2148.cif
_cod_data_source_block           I
_cod_database_code               2214652
_cod_database_fobs_code          2214652