2,2'-Dithiodisalicyclic acid tetrahydrofuran solvate
Kresinski, R. A.; Fackler Jr, J. P.; Acta Crystallographica Section C 50 (1994) 2039–2041; doi:10.1107/S0108270193012223

data_2010293
_publ_section_title
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 2,2'-Dithiodisalicyclic acid tetrahydrofuran solvate
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2039
_journal_page_last               2041
_journal_paper_doi               10.1107/S0108270193012223
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H10 O4 S2'
_chemical_formula_sum            'C14 H10 O4 S2'
_chemical_formula_weight         330.40
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 107.44(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   17.223(6)
_cell_length_b                   12.904(6)
_cell_length_c                   21.073(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7.5
_cell_volume                     4468(3)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3786
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale straw'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       'Crystal description ?'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.413
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     291
_refine_ls_number_reflns         1209
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F~o~ + |g|(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0505
_reflns_number_observed          1674
_reflns_number_total             2935
_reflns_observed_criterion       |F~o~|^2^>1.5\s|F~o~|^2^
_cod_data_source_file            hh1069.cif
_cod_data_source_block           hh1069a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F~o~ + |g|(F~o~)^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~o~ +
|g|(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4468(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010293