#------------------------------------------------------------------------------
#$Date: 2019-04-05 12:48:19 +0300 (Fri, 05 Apr 2019) $
#$Revision: 214500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/28/2242890.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_2242890
loop_
_publ_author_name
'Harlow, Richard L.'
'Oliver, Allen G.'
'Baker, Jonathan M.'
'Marshall, William J.'
'Sammes, Michael P.'
_publ_section_title
;
 Comparison of the C---H···O bonding in two
 crystalline phases of 1,4-dithiane 1,1,4,4-tetraoxide
;
_journal_coeditor_code           JJ2210
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              576
_journal_page_last               579
_journal_paper_doi               10.1107/S2056989019004407
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C4 H8 O4 S2'
_chemical_formula_sum            'C4 H8 O4 S2'
_chemical_formula_weight         184.22
_chemical_name_systematic
;
1,4-Dithiane 1,1,4,4-tetraoxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.894(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.073(8)
_cell_length_b                   7.077(6)
_cell_length_c                   5.597(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      3.71
_cell_volume                     345.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009), Crystalmaker (Palmer,
2014)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
OLEX2 (Dolomanov et al.,  2009)
;
_diffrn_ambient_temperature      233.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEXII CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            433
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         3.707
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0297P)²+0.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                428
_reflns_number_total             433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jj2210sup1.cif
_cod_data_source_block           14-disulphone-phase1
_cod_database_code               2242890
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.787
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
S S1 0.65320(6) 0.500000 0.24835(9) 0.01721(19) Uani d 1
O O1 0.6955(2) 0.500000 0.5165(3) 0.0273(4) Uani d 1
O O2 0.77466(18) 0.500000 0.1266(3) 0.0258(4) Uani d 1
C C1 0.53198(17) 0.3028(2) 0.1408(3) 0.0198(3) Uani d 1
H H1A 0.454(2) 0.305(3) 0.225(4) 0.024(5) Uiso d 1
H H1B 0.590(2) 0.200(3) 0.192(4) 0.028(5) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 S1 O2 . . 118.03(11)
O1 S1 C1 . 6_565 108.42(7)
O1 S1 C1 . . 108.42(7)
O2 S1 C1 . 6_565 108.74(8)
O2 S1 C1 . . 108.74(8)
C1 S1 C1 . 6_565 103.52(12)
S1 C1 H1A . . 106.9(12)
S1 C1 H1B . . 105.9(13)
C1 C1 S1 2_655 . 112.07(9)
C1 C1 H1A 2_655 . 113.1(11)
C1 C1 H1B 2_655 . 110.6(13)
H1A C1 H1B . . 108.0(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 O1 . 1.444(2)
S1 O2 . 1.4456(19)
S1 C1 . 1.7768(19)
S1 C1 6_565 1.7768(19)
C1 C1 2_655 1.523(3)
C1 H1A . 0.949(19)
C1 H1B . 0.90(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 S1 C1 C1 . 2_655 174.03(12)
O2 S1 C1 C1 . 2_655 -56.47(15)
C1 S1 C1 C1 6_565 2_655 59.03(17)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.484(4)
2 0.516(4)

_cod_database_fobs_code 2242890
