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_2018380
_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          'C H2 Cl2 , C2 H6 O S'
_chemical_formula_moiety         'C H2 Cl2, C2 H6 O S'
_chemical_formula_sum            'C3 H8 Cl2 O S'
_chemical_formula_weight         163.05
_chemical_melting_point_gt       168
_chemical_melting_point_lt       170
_chemical_name_common
;
dichloromethane--dimethyl sulfoxide (1/1)
;
_chemical_name_systematic
;
dichloromethane--dimethyl sulfoxide (1/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
OLEX2 1.1-beta
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                78.019(10)
_cell_angle_beta                 80.008(10)
_cell_angle_gamma                65.665(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6800(12)
_cell_length_b                   7.7862(13)
_cell_length_c                   8.0017(15)
_cell_measurement_reflns_used    1764
_cell_measurement_temperature    167.0
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.61
_cell_volume                     369.13(12)
_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    'smtbx-flip (Bourhis <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      167.0
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3271
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             168
_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         0.331
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1306
_reflns_number_total             1658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3074.cif
_cod_data_source_block           II
_cod_original_cell_volume        369.13(11)
_cod_database_code               2018380
_cod_database_fobs_code          2018380