Structural parameters of dimethyl sulfoxide, DMSO, at 100K, based on a redetermination by use of high-quality single-crystal X-ray data
Reuter, Hans; Acta Crystallographica Section E 73 (2017) 1405–1408; doi:10.1107/S2056989017012464

data_2242302
_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 <i>et al.</i>
(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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0238P)^2^+0.1531P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            wm5409sup1.cif
_cod_data_source_block           I
_cod_database_code               2242302
_cod_database_fobs_code          2242302
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.913
_shelx_hkl_checksum              12168
_shelx_res_checksum              80941