C—H···O contacts in the crystal structure of 1,3-dithiane 1,1,3,3-tetraoxide
Harlow, Richard L.; Oliver, Allen G.; Sammes, Michael P.; Acta Crystallographica Section E 77 (2021) 204–207; doi:10.1107/S2056989021000876

data_2243744
_publ_section_title
;
 C---H&#x00B7;&#x00B7;&#x00B7;O contacts in the crystal structure of
 1,3-dithiane 1,1,3,3-tetraoxide
;
_journal_coeditor_code           EY2004
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              204
_journal_page_last               207
_journal_paper_doi               10.1107/S2056989021000876
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C4 H8 O4 S2'
_chemical_formula_moiety         'C4 H8 O4 S2'
_chemical_formula_sum            'C4 H8 O4 S2'
_chemical_formula_weight         184.22
_chemical_name_systematic
;
1,3-Dithiane 1,1,3,3-tetraoxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.464(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9472(5)
_cell_length_b                   9.9021(10)
_cell_length_c                   7.1002(7)
_cell_measurement_reflns_used    5408
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      3.53
_cell_volume                     347.71(6)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Dolomanov <i>et al</i>., 2009)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6109
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.048
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       rod
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.399
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 682 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al</i>., 2013).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1513
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.1480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                1473
_reflns_number_total             1513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ey2004sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2243744
_cod_database_fobs_code          2243744
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              39362
_shelx_res_checksum              49833