Three polyhalogenated tricyclo[5.1.0.0^3,5^]octane compounds
Lynch, V. M.; Baran Jr, J. R.; Lagow, R. J.; Davis, Brian E.; Acta Crystallographica Section C 50 (1994) 1765–1768; doi:10.1107/S0108270194003513

data_2010159
_publ_section_title
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 Three polyhalogenated tricyclo[5.1.0.0^3,5^]octane compounds
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1765
_journal_page_last               1768
_journal_paper_doi               10.1107/S0108270194003513
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H16 Cl4'
_chemical_formula_sum            'C12 H16 Cl4'
_chemical_formula_weight         302.07
_chemical_name_systematic
;
4,4,8,8-tetrachloro-1,3,5,7-tetramethyl-cis-transoid-cis-
tricyclo[5.1.0.0^3,5^]octane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.33(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.436(4)
_cell_length_b                   6.954(3)
_cell_length_c                   14.850(9)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    193
_cell_measurement_theta_max      10.1
_cell_measurement_theta_min      6.3
_cell_volume                     653.9(6)
_computing_cell_refinement
'Siemens P3/V Data Collection Software, version 4.1'
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'Siemens P3/V Data Collection Software, version 4.1'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
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_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      193.0(10)
_diffrn_measurement_device       'Nicolet R3 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.8806
_exptl_absorpt_correction_T_max  1.37
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             312
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_refine_ls_extinction_method
'modified Larson (Larson, 1982); SHELXTL-Plus (Sheldrick, 1991)'
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_refine_ls_R_factor_obs          0.0243
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0345
_refine_ls_wR_factor_obs         0.0333
_reflns_number_observed          1058
_reflns_number_total             1164
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            cr1110.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0004F^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^2^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010159