1,3,5,7-Tetrakis(trifluoromethyl)-2,6-dioxabicyclo[3.3.0]octane-3,7-diol
George, C.; Purdy, A.; Acta Crystallographica Section C Crystal Structure Communications 51 (1995) 445–; doi:10.1107/S0108270194007511

data_2019336
_publ_section_title
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 1,3,5,7-Tetrakis(trifluoromethyl)-2,6-dioxabicyclo[3.3.0]octane-3,7-diol
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_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              445
_journal_paper_doi               10.1107/S0108270194007511
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H6 F12 O4'
_chemical_formula_sum            'C10 H6 F12 O4'
_chemical_formula_weight         418.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.08(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   23.462(5)
_cell_length_b                   10.600(2)
_cell_length_c                   23.907(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     5814(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4192
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0.028,random
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       '\c = 0.0005 (1)'
_refine_ls_extinction_method     'empirical, isotropic'
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     482
_refine_ls_number_reflns         2081
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00023F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2081
_reflns_number_total             3822
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            cr1114sup1.cif
_cod_data_source_block           cr1114a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00023F^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) +
0.00023F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2019336