#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010293
loop_
_publ_author_name
'Kresinski, R. A.'
'Fackler Jr, J. P.'
_publ_section_title
;
 2,2'-Dithiodisalicyclic acid tetrahydrofuran solvate
;
_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/[σ²Fₒ + |g|(Fₒ)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
;
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 
;
_cod_original_cell_volume        4468(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) -.0016(2) .0443(2) .29830(10) .048
S(2) .7628(2) .0578(2) .38270(10) .052
S(3) .7726(2) .0530(2) .28840(10) .053
O(1) .0030(4) .0175(6) .4248(3) .059
O(2) .0699(4) .1101(5) .5121(3) .066
O(3) .7576(4) .0355(5) .5070(3) .063
O(4) .8237(4) .1264(5) .5957(3) .065
O(5) .7586(4) .0071(6) .1604(3) .058
O(6) .6774(4) .0816(5) .0695(3) .068
C(1) .0686(5) .1422(7) .3405(4) .036
C(2) .1066(6) .2070(8) .3073(5) .050
C(3) .1606(7) .2830(8) .3389(5) .065
C(4) .1774(7) .2970(8) .4064(5) .064
C(5) .1401(7) .2335(9) .4401(5) .062
C(6) .0872(6) .1552(8) .4096(5) .039
C(7) .0485(6) .0862(8) .4488(5) .042
C(8) .8285(6) .1608(8) .4252(4) .049
C(9) .8653(7) .2286(9) .3918(5) .063
C(10) .9138(7) .3079(10) .4247(5) .072
C(11) .9249(7) .3224(9) .4920(6) .071
C(12) .8899(6) .2567(9) .5258(5) .057
C(13) .8414(6) .1751(8) .4937(4) .041
C(14) .8029(6) .1065(8) .5319(4) .045
C(15) .7019(5) .1498(7) .2434(4) .040
C(16) .6733(7) .2262(8) .2765(4) .058
C(17) .6194(7) .3000(8) .2415(6) .063
C(18) .5937(7) .3003(8) .1718(5) .065
C(19) .6241(7) .2255(8) .1392(5) .056
C(20) .6771(6) .1487(7) .1734(4) .040
C(21) .7078(7) .0727(9) .1347(4) .049
O(7) .5074(11) -.0068(13) .1616(7) .137
C(22) .4674(9) .0734(12) .1859(9) .121
C(23) .4655(13) .0403(18) .2545(10) .177
C(24) .5417(13) -.0284(19) .2780(7) .153
C(25) .5447(10) -.0777(12) .2134(10) .105
H(2) .0947(6) .1988(8) .2590(5) .070
H(3) .1871(7) .3268(8) .3135(5) .070
H(4) .2151(7) .3512(8) .4297(5) .070
H(5) .1512(7) .2439(9) .4881(5) .070
H(7) .0397 .0572 .5382 .170
H(9) .8565(7) .2194(9) .3440(5) .070
H(10) .9406(7) .3540(10) .4007(5) .070
H(11) .9581(7) .3804(9) .5153(6) .070
H(12) .8990(6) .2671(9) .5736(5) .070
H(14) .7966 .0708 .6226 .170
H(16) .6914(7) .2280(8) .3252(4) .070
H(17) .5988(7) .3529(8) .2657(6) .070
H(18) .5552(7) .3525(8) .1469(5) .070
H(19) .6079(7) .2263(8) .0905(5) .070
H(21) .7107 .0330 .0435 .170
H(221) .4974(9) .1386(12) .1888(9) .180
H(222) .4118(9) .0824(12) .1564(9) .180
H(231) .4693(13) .1003(18) .2839(10) .180
H(232) .4160(13) .0011(18) .2521(10) .180
H(241) .5357(13) -.0809(19) .3098(7) .180
H(242) .5906(13) .0131(19) .2981(7) .180
H(251) .5148(10) -.1435(12) .2063(10) .180
H(252) .6012(10) -.0902(12) .2147(10) .180
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(3) S(2) C(8) 106.4(4) yes
O(3) C(14) O(4) 122.3(9) yes
O(4) C(14) C(13) 114.4(9) yes
O(1) C(7) C(6) 123.6(9) yes
O(5) C(21) O(6) 122.0(9) yes
O(6) C(21) C(20) 115.0(10) yes
S(2) S(3) C(15) 104.5(3) yes
O(3) C(14) C(13) 123.3(9) yes
O(1) C(7) O(2) 123.7(10) yes
O(2) C(7) C(6) 112.7(10) yes
O(5) C(21) C(20) 123.0(9) yes
C(1) S(1) S(1') 106.1(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) S(1') 2.051(5) yes
S(1) C(1) 1.791(9) yes
S(2) S(3) 2.046(3) yes
S(2) C(8) 1.800(10) yes
S(3) C(15) 1.802(9) yes
O(1) C(7) 1.191(10) yes
O(2) C(7) 1.310(10) yes
O(3) C(14) 1.216(10) yes
O(4) C(14) 1.309(10) yes
O(5) C(21) 1.221(10) yes
O(6) C(21) 1.321(10) yes
C(1) C(2) 1.374(11) no
C(1) C(6) 1.404(10) no
C(3) C(4) 1.376(12) no
C(5) C(6) 1.383(12) no
C(8) C(9) 1.389(12) no
O(7) C(22) 1.422 no
O(7) C(25) 1.422 no
C(22) C(23) 1.516 no
C(24) C(25) 1.516 no
C(23) C(24) 1.538 no
C(9) C(10) 1.370(13) no
C(10) C(11) 1.386(13) no
C(11) C(12) 1.360(12) no
C(12) C(13) 1.389(12) no
C(13) C(14) 1.481(12) yes
C(15) C(16) 1.382(11) no
C(15) C(20) 1.407(10) no
C(16) C(17) 1.378(12) no
C(17) C(18) 1.402(11) no
C(18) C(19) 1.375(12) no
C(19) C(20) 1.393(12) no
C(20) C(21) 1.471(12) yes
C(2) C(3) 1.379(12) no
C(4) C(5) 1.365(12) no
C(6) C(7) 1.500(12) yes
C(8) C(13) 1.404(11) no
C(24) C(24) 1.56(4) no
