The structures of <i>endo</i>-13-<i>syn</i>-methyltricyclo[8.2.1.0^2,9^]trideca-5,11-dien-13-<i>anti</i>-ol, <i>endo</i>-13-<i>syn</i>-methyltricyclo[8.2.1.0^2,9^]trideca-5,11-dien-13-<i>anti</i>-yl acetate and its corresponding <i>endo</i>-<i>endo</i>-<i>anti</i> Diels–Alder adducts with 1,2,3,4-tetrachloro-5,5-dimethoxy-1,3-cyclopentadiene and hexachlorocyclopentadiene
Garcia, J.G.; Morales, G.; Fronczek, F.R.; McLaughlin, M.L.; Acta Crystallographica Section C 50 (1994) 317–324; doi:10.1107/S0108270193007061

data_2009455
_publ_section_title
;The structures of
 <i>endo</i>-13-<i>syn</i>-methyltricyclo[8.2.1.0^2,9^]trideca-5,11-dien-13-<i>anti</i>-ol,
 <i>endo</i>-13-<i>syn</i>-methyltricyclo[8.2.1.0^2,9^]trideca-5,11-dien-13-<i>anti</i>-yl
 acetate and its corresponding <i>endo</i>-<i>endo</i>-<i>anti</i>
 Diels--Alder adducts with
 1,2,3,4-tetrachloro-5,5-dimethoxy-1,3-cyclopentadiene and
 hexachlorocyclopentadiene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              317
_journal_page_last               324
_journal_paper_doi               10.1107/S0108270193007061
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H22 Cl6 O2'
_chemical_formula_sum            'C21 H22 Cl6 O2'
_chemical_formula_weight         519.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.017(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.0246(6)
_cell_length_b                   10.7445(6)
_cell_length_c                   16.8103(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     2282.4(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7228
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  166.67
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       'prism with bipyramid'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       1.2E-7(2)
_refine_ls_extinction_method     '(1 + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   1.519
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4178
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          4178
_reflns_number_total             6635
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1071.cif
_cod_data_source_block           hh1071_structure_4_of_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^[\s^2^(I) +
(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2282.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009455