#------------------------------------------------------------------------------
#$Date: 2017-09-06 08:46:47 +0300 (Wed, 06 Sep 2017) $
#$Revision: 200204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/23/2242302.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_2242302
loop_
_publ_author_name
'Reuter, Hans'
_publ_section_title
;
 Structural parameters of dimethyl sulfoxide, DMSO, at 100K, based on a
 redetermination by use of high-quality single-crystal X-ray data
;
_journal_coeditor_code           WM5409
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1405
_journal_page_last               1408
_journal_paper_doi               10.1107/S2056989017012464
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C2 H6 O S'
_chemical_formula_moiety         'C2 H6 O S'
_chemical_formula_sum            'C2 H6 O S'
_chemical_formula_weight         78.13
_chemical_name_systematic
;
Dimethyl sulfoxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.820(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2243(3)
_cell_length_b                   6.7414(4)
_cell_length_c                   11.2772(6)
_cell_measurement_reflns_used    3349
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      3.52
_cell_volume                     395.77(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Macrae et al.
(2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5476
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.947
_diffrn_reflns_theta_min         3.524
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       bloc
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0242
_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/[σ²(Fo²)+(0.0238P)²+0.1531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                801
_reflns_number_total             938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5409sup1.cif
_cod_data_source_block           I
_cod_database_code               2242302
_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   0.883
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.18232(6) 0.14961(5) 0.19283(3) 0.01776(12) Uani d 1
O O1 -0.10440(18) 0.13580(16) 0.16758(10) 0.0245(3) Uani d 1
C C1 0.3139(3) -0.0633(2) 0.12708(13) 0.0187(3) Uani d 1
H H11 0.2663 -0.1825 0.1698 0.027(3) Uiso calc 1
H H12 0.5015 -0.0518 0.1317 0.027(3) Uiso calc 1
H H13 0.2465 -0.0729 0.0435 0.027(3) Uiso calc 1
C C2 0.2905(3) 0.3307(2) 0.09280(15) 0.0247(3) Uani d 1
H H21 0.2217 0.2994 0.0114 0.033(3) Uiso calc 1
H H22 0.4786 0.3299 0.0972 0.033(3) Uiso calc 1
H H23 0.2305 0.4623 0.1149 0.033(3) Uiso calc 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
_geom_angle_publ_flag
O1 S1 C1 106.54(6) yes
O1 S1 C2 106.60(7) yes
C1 S1 C2 97.73(7) yes
S1 C1 H11 109.5 ?
S1 C1 H12 109.5 ?
H11 C1 H12 109.5 ?
S1 C1 H13 109.5 ?
H11 C1 H13 109.5 ?
H12 C1 H13 109.5 ?
S1 C2 H21 109.5 ?
S1 C2 H22 109.5 ?
H21 C2 H22 109.5 ?
S1 C2 H23 109.5 ?
H21 C2 H23 109.5 ?
H22 C2 H23 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 1.5040(10) yes
S1 C1 1.7801(14) yes
S1 C2 1.7861(15) yes
C1 H11 0.9800 ?
C1 H12 0.9800 ?
C1 H13 0.9800 ?
C2 H21 0.9800 ?
C2 H22 0.9800 ?
C2 H23 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H11 O1 2_545 0.98 2.42 3.3318(18) 155.3
C1 H12 O1 1_655 0.98 2.42 3.3184(17) 152.0
C1 H13 O1 3 0.98 2.47 3.4450(19) 173.0
C2 H22 O1 1_655 0.98 2.61 3.4618(18) 145.8

_cod_database_fobs_code 2242302
