Molecular complexes of dimethyl sulfoxide with tri- and dichloromethane
Yufit, Dmitry S.; Howard, Judith A. K.; Acta Crystallographica Section C 68 (2012) o37–o40; doi:10.1107/S0108270111056265

data_2018379
_publ_section_title
;
 Molecular complexes of dimethyl sulfoxide with tri- and dichloromethane
;
_journal_coeditor_code           LG3074
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o37
_journal_page_last               o40
_journal_paper_doi               10.1107/S0108270111056265
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C H Cl3 , C2 H6 O S'
_chemical_formula_moiety         '2(C H Cl3), C2 H6 O S'
_chemical_formula_sum            'C4 H8 Cl6 O S'
_chemical_formula_weight         316.86
_chemical_melting_point_gt       197
_chemical_melting_point_lt       199
_chemical_name_common
;
chloroform--dimethyl sulfoxide (2/1)
;
_chemical_name_systematic
;
dimethyl sulfoxide--trichloromethane (1/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
OLEX2 1.1-beta
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9679(3)
_cell_length_b                   9.0041(6)
_cell_length_c                   23.1424(15)
_cell_measurement_reflns_used    2605
_cell_measurement_temperature    185.15
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.43
_cell_volume                     1243.07(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185.15
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10789
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.4368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2481
_reflns_number_total             2883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3074.cif
_cod_data_source_block           I
_cod_database_code               2018379
_cod_database_fobs_code          2018379