The <i>endo</i>-<i>endo</i>-<i>syn</i> Diels–Alder Diadduct of Tetrachlorodimethoxycyclopentadiene with 1,6-Dioxacyclodeca-3,8-diene
Garcia, J. G.; Fronczek, F. R.; Acta Crystallographica Section C 51 (1995) 468–471; doi:10.1107/S0108270194008681

data_2003239
_publ_section_title
;
 The <i>endo</i>-<i>endo</i>-<i>syn</i> Diels--Alder Diadduct of
 Tetrachlorodimethoxycyclopentadiene with 1,6-Dioxacyclodeca-3,8-diene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              468
_journal_page_last               471
_journal_paper_doi               10.1107/S0108270194008681
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'slow cooling of p-xylene solution'
_chemical_formula_moiety         'C22 H24 Cl8 O6'
_chemical_formula_sum            'C22 H24 Cl8 O6'
_chemical_formula_weight         668.1
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.3565(7)
_cell_length_b                   14.8021(8)
_cell_length_c                   25.612(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     5442.7(6)
_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  'no redundant data'
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5316
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.10
_refine_ls_goodness_of_fit_obs   1.468
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3036
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w  =4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          3036
_reflns_number_total             4769
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1038.cif
_cod_data_source_block           bk1038a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =4F~o~^2^/[\s^2^(I) +
(0.02F~o~^2^)^2^]' 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^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5442.8(9)
_cod_database_code               2003239