<i>endo</i>-1,10,11,12,13,13-Hexachlorotricyclo[8.2.1.0^2,9^]trideca-11-ene
Garcia, J. G.; Fronczek, F. R.; Acta Crystallographica Section C 51 (1995) 987–989; doi:10.1107/S0108270194011479

data_2003432
_publ_section_title
;
 <i>endo</i>-1,10,11,12,13,13-Hexachlorotricyclo[8.2.1.0^2,9^]trideca-11-ene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              987
_journal_page_last               989
_journal_paper_doi               10.1107/S0108270194011479
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H14 Cl6'
_chemical_formula_weight         383.0
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'IntTabIV Tables 2.2B, 2.3.1'
_cell_angle_alpha                90
_cell_angle_beta                 107.806(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4029(6)
_cell_length_b                   13.6474(10)
_cell_length_c                   13.1142(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      34
_cell_measurement_theta_min      25
_cell_volume                     1602.3(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6727
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        '-6.8%, linear correction'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.9
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       fragment
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       'g = 7.0E-6(2)'
_refine_ls_extinction_method     '(1 + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.640
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2681
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.03
_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         0.080
_reflns_number_observed          2681
_reflns_number_total             3250
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1147.cif
_cod_data_source_block           cr1147a
_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        1602.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003432