[Li(XeF2)n](AF6) (A = P, As, Ru, Ir), the First Xenon(II) Compounds of Lithium. Synthesis, Raman Spectrum, and Crystal Structure of [Li(XeF2)3](AsF6)
Gašper Tavčar; Boris Žemva; Inorganic Chemistry 52 (2013) 4319–4323; doi:10.1021/ic302323j

data_4334443
_publ_contact_author_address
;
    Jo\<zef Stefan Institute
    Department of Inorganic Chemistry and Technology
    Jamova 39
    1000 Ljubljana
    Slovenia
;
_publ_contact_author_email       gasper.tavcar@ijs.si
_publ_contact_author_fax         '(386) 1 423 21 25'
_publ_contact_author_name        'Ga\<sper Tav\<car'
_publ_contact_author_phone       '(386) 1 477 34 67'
_publ_section_title
;
 [Li(XeF2)n](AF6) (A = P, As, Ru, Ir), the First Xenon(II) Compounds of
 Lithium. Synthesis, Raman Spectrum, and Crystal Structure of
 [Li(XeF2)3](AsF6)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4319
_journal_page_last               4323
_journal_paper_doi               10.1021/ic302323j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'As F12 Li Xe3'
_chemical_formula_weight         703.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 91.836(17)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   6.901(9)
_cell_length_b                   13.19(2)
_cell_length_c                   6.908(10)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.5438
_cell_volume                     628.5(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_details
;
scan:
    Number of images: 600
               Slice: -90.0000 - 90.0000
         Image width: 0.3000
            Exp time: 5.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 50.1920
              2theta: 19.9532
scan:
    Number of images: 133
               Slice: 0.1000 - 40.0000
         Image width: 0.3000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 0.0000
                 XTD: 50.1920
              2theta: 19.9532

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2867
_diffrn_reflns_theta_full        25.555
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    10.778
_exptl_absorpt_correction_T_max  0.3400
_exptl_absorpt_correction_T_min  0.1632
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.720
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.807
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.326
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.0067(8)
_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   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1637
_reflns_number_total             1980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302323j_si_001.cif
_cod_data_source_block           Li(XeF2)3AsF6
_cod_original_cell_volume        628.3(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4334443