Bis(chlorido)(dimethylsulfoxide-κO)barium(II)
Gschwind, Fabienne; Jansen, Martin; Acta Crystallographica Section E 68 (2012) m1319–; doi:10.1107/S160053681204069X

data_2236324
_publ_section_title
;
 Bis(chlorido)(dimethylsulfoxide-\kO)barium(II)
;
_journal_coeditor_code           HG5254
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1319
_journal_paper_doi               10.1107/S160053681204069X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ba Cl2 (C2 H6 O S)]'
_chemical_formula_moiety         'C2 H6 Ba Cl2 O S'
_chemical_formula_sum            'C2 H6 Ba Cl2 O S'
_chemical_formula_weight         286.37
_chemical_name_systematic
;
Bis(chlorido)(dimethylsulfoxide-\kO)barium(II)
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   15.680(7)
_cell_length_b                   15.680(7)
_cell_length_c                   33.848(6)
_cell_measurement_reflns_used    28704
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      57.3
_cell_measurement_theta_min      1.5
_cell_volume                     7207(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            28344
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    5.793
_exptl_absorpt_correction_T_max  0.5950
_exptl_absorpt_correction_T_min  0.4220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0207P)^2^+30.0844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1783
_reflns_number_total             1807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5254.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2236324
_cod_database_fobs_code          2236324