#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003344.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_2003344
loop_
_publ_author_name
'Freeman, F.'
'Ma, X.-B.'
'Ziller, J. W.'
'Lin, R. I.'
_publ_section_title
;
 Bis(tert-butylsulfonyl) Disulfide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              661
_journal_page_last               663
_journal_paper_doi               10.1107/S010827019400781X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H18 O4 S4'
_chemical_formula_sum            'C8 H18 O4 S4'
_chemical_formula_weight         306.5
_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           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 98.13(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.392(2)
_cell_length_b                   5.6940(11)
_cell_length_c                   19.951(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    153
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1393.6(6)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1858
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1398
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(|Fₒ|)+0.0004(|Fₒ|)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1398
_reflns_number_total             1502
_reflns_observed_criterion       |F~o~|>2.0\s(|F~o~|)
_cod_data_source_file            hh1027.cif
_cod_data_source_block           hh1027a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(|F~o~|)+0.0004(|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~|)+0.0004(|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1393.5(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003344
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 .4572(1) .2414(1) .2031(1) .0221(2)
S2 .5386(1) .4964(1) .1498(1) .0191(2)
O1 .4544(1) .5663(4) .0960(1) .0330(6)
O2 .5888(2) .6682(3) .1968(1) .0294(6)
C1 .6441(2) .3365(4) .1133(1) .0208(7)
C2 .5886(3) .1542(5) .0643(1) .0302(8)
C3 .7216(2) .2263(6) .1709(1) .0299(8)
C4 .7025(2) .5235(5) .0764(2) .0298(8)
H2A .6439(27) .0784(56) .0468(16) .0416(89)
H2B .5450(29) .0474(57) .0844(18) .0521(99)
H2C .5418(26) .2234(57) .0207(17) .0485(97)
H3A .7464(23) .3346(54) .2058(15) .0354(83)
H3B .7836(26) .1640(55) .1501(16) .0438(89)
H3C .6849(24) .1095(56) .1934(14) .0327(78)
H4A .7604(25) .4567(52) .0600(14) .0354(83)
H4B .7331(26) .6405(53) .1062(16) .0340(80)
H4C .6570(24) .5888(52) .0422(15) .0302(77)
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(2) S(1) S(1) 103.80(10) yes
S(1) S(2) O(2) 109.30(10) yes
S(1) S(2) C(1) 106.00(10) yes
O(2) S(2) C(1) 109.40(10) yes
S(2) C(1) C(3) 108.3(2) yes
S(2) C(1) C(4) 105.0(2) yes
C(3) C(1) C(4) 110.9(2) yes
S(1) S(2) O(1) 102.40(10) yes
O(1) S(2) O(2) 119.90(10) yes
O(1) S(2) C(1) 108.90(10) yes
S(2) C(1) C(2) 108.2(2) yes
C(2) C(1) C(3) 112.5(2) yes
C(2) C(1) C(4) 111.5(2) yes
C(1) C(2) H(2A) 105.7(19) yes
H(2A) C(2) H(2B) 111.(3) yes
H(2A) C(2) H(2C) 102.(3) yes
C(1) C(3) H(3A) 112.9(18) yes
H(3A) C(3) H(3B) 111.(3) yes
H(3A) C(3) H(3C) 104.(3) yes
C(1) C(4) H(4A) 109.4(19) yes
H(4A) C(4) H(4B) 105.(3) yes
H(4A) C(4) H(4C) 110.(3) yes
C(1) C(2) H(2B) 114.(2) yes
C(1) C(2) H(2C) 114.9(18) yes
H(2B) C(2) H(2C) 108.(3) yes
C(1) C(3) H(3B) 105.9(17) yes
C(1) C(3) H(3C) 110.5(17) yes
H(3B) C(3) H(3C) 113.(3) yes
C(1) C(4) H(4B) 111.(2) yes
C(1) C(4) H(4C) 111.(2) yes
H(4B) C(4) H(4C) 110.(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) S(2) 2.1360(10) yes
S(2) O(1) 1.443(2) yes
S(2) C(1) 1.827(3) yes
C(1) C(3) 1.526(3) yes
S(1) S(1') 2.0160(10) yes
S(2) O(2) 1.433(2) yes
C(1) C(2) 1.522(4) yes
C(1) C(4) 1.533(4) yes
C(2) H(2A) 0.92(3) yes
C(2) H(2C) 1.05(3) yes
C(3) H(3B) 0.99(3) yes
C(4) H(4A) 0.91(3) yes
C(4) H(4C) 0.90(3) yes
C(2) H(2B) 0.94(4) yes
C(3) H(3A) 0.95(3) yes
C(3) H(3C) 0.95(3) yes
C(4) H(4B) 0.94(3) yes
