Ba(SbF6)2.5XeF2: First Xenon(II) Compound with Barium. Synthesis, Vibrational Spectra, and Crystal Structure
Alenka Turičnik; Primož Benkič; Boris Žemva; Inorganic Chemistry 41 (2002) 5521–5524; doi:10.1021/ic025670f

data_4318708
_publ_contact_author_address
;
   Jo\<zef Stefan Institute
   Department of Inorganic Chemistry and Technology
   Jamova 39
   1000 Ljubljana
   Slovenia
;
_publ_contact_author_email       boris.zemva@ijs.si
_publ_contact_author_fax         '(386) 1 423 21 25'
_publ_contact_author_name        'Boris \<Zemva'
_publ_contact_author_phone       '(386) 1 477 35 40'
_publ_section_title
;
 Ba(SbF6)2.5XeF2: First Xenon(II) Compound with Barium. Synthesis,
 Vibrational Spectra, and Crystal Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5521
_journal_page_last               5524
_journal_paper_doi               10.1021/ic025670f
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'Ba, Xe F2, 2(Sb F6), 4(Xe F2)'
_chemical_formula_sum            'Ba F22 Sb2 Xe5'
_chemical_formula_weight         1455.34
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 134.305(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.599(6)
_cell_length_b                   12.086(4)
_cell_length_c                   9.732(5)
_cell_measurement_temperature    200(2)
_cell_volume                     1144.7(9)
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_details
;
scan:
    Number of images: 100
               Slice: -20.0000 - 30.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 0.0000
                 XTD: 34.8917
              2theta: -9.8747
scan:
    Number of images: 360
               Slice: -90.0000 - 90.0000
         Image width: 0.5000
            Exp time: 5.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 34.8917
              2theta: -9.8747
;
_diffrn_measurement_device
;
   Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
   AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       \w
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4145
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    11.483
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_correction_T_min  0.0614
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.560
_refine_diff_density_min         -2.398
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0481P)^2^+21.0875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                907
_reflns_number_total             1402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025670f.cif
_cod_data_source_block           Ba((XeF2))(SbF6)2*4XeF2
_cod_original_cell_volume        1144.7(8)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_database_code               4318708