<i>endo</i>-<i>endo</i>-<i>anti</i> Diels–Alder Diadduct of Hexachlorocyclopentadiene with 1,6-Dioxacyclodeca-3,8-diene
Garcia, J. Gabriel; Fronczek, Frank R.; Acta Crystallographica Section C 54 (1998) 645–647; doi:10.1107/S0108270197014005

data_2007206
_publ_section_title
;
 <i>endo</i>-<i>endo</i>-<i>anti</i> Diels--Alder Diadduct of
 Hexachlorocyclopentadiene with 1,6-Dioxacyclodeca-3,8-diene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              645
_journal_page_last               647
_journal_paper_doi               10.1107/S0108270197014005
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C18 H12 Cl12 O2'
_chemical_formula_weight         685.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source
International_Tables_for_Xray_Crystallography_(Vol._IV)
_cell_angle_alpha                90
_cell_angle_beta                 94.000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.831(2)
_cell_length_b                   15.2944(7)
_cell_length_c                   24.9520(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5
_cell_volume                     10214.5(10)
_computing_cell_refinement       CAD-4_system
_computing_data_collection       CAD-4_system_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_in_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_IN_in_MolEN
_computing_structure_refinement  LSFM_in_MolEN
_computing_structure_solution    MULTAN_(Main_et_al.,_1980)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9529
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.33
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       fragment
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       1.9(3)\\times10^-8^
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.243
_refine_ls_hydrogen_treatment    H_atoms_refined_isotropically
_refine_ls_number_parameters     674
_refine_ls_number_reflns         6584
_refine_ls_R_factor_obs          .057
_refine_ls_shift/esd_max         0.028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .039
_reflns_number_observed          6584
_reflns_number_total             8968
_reflns_observed_criterion       >\s(I)
_cod_data_source_file            bk1349.cif
_cod_data_source_block           Gabriel63
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0004
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/[\s^2^(Fo^2^) + 0.0004 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10214.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007206