Configuration of the Diels–Alder Adduct of Hexachlorocyclopentadiene with <small>L</small>-Menthyl Acrylate
Ülkü, Dinçer; Tahir, M. Nawaz; Demir, Ayhan S.; Akhmedov, Idris, M.; Tanyeli, Cihangir; Acta Crystallographica Section C 53 (1997) 899–901; doi:10.1107/S0108270197003533

data_2006327
_publ_section_title
;
 Configuration of the Diels--Alder Adduct of Hexachlorocyclopentadiene
 with <small>L</small>-Menthyl Acrylate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              899
_journal_page_last               901
_journal_paper_doi               10.1107/S0108270197003533
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C18 H22 Cl6 O2'
_chemical_formula_sum            'C18 H22 Cl6 O2'
_chemical_formula_weight         483.09
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 92.221(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8496(13)
_cell_length_b                   14.8198(19)
_cell_length_c                   8.3661(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.35
_cell_measurement_theta_min      10.09
_cell_volume                     1096.4(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2321
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        -0.58
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    'H atoms riding, see text'
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2104
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         0.00032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s(F^2^) + (0.02F)^2^ + 1.5], except w = 0 if F^2^ < \s(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          2104
_reflns_number_total             2171
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            na1283.cif
_cod_data_source_block           IDRIS2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F^2^) + (0.02F)^2^ +
1.5], except w = 0 if F^2^ < \s(F^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s(F^2^) + (0.02F)^2^ + 1.5], except w = 0 if F^2^
< \s(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1096.4(7)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006327