#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2005-09-09 at 14:08:24 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.3 # Request file : c:\wingx\files\cifdoc.dat # CIF files read : shelxl 3003 _3003 #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2005-09-09 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? #------------------ SUBMISSION DETAILS --------------------------------------# # Name and address of author for correspondence _publ_contact_author_name 'Gerken, Michael ' _publ_contact_author_address ; Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta T1K 3M4, Canada ; _publ_contact_author_email michael.gerken@uleth.ca _publ_contact_author_fax '+1-403-329-2173' _publ_contact_author_phone '+1-403-329-2057' _publ_requested_journal '?' _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; ; _publ_requested_category ? #------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------# _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #------------------ TITLE AND AUTHOR LIST------------------------------------# _publ_section_title ; Solid-State NMR Spectroscopic Study of Coordination Compounds of XeF~2~ with Metal Cations and the Crystal Structure of [Ba(XeF~2~)~5~][AsF~6~]~2~ ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'Gerken, Michael ' ; Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta T1K 3M4, Canada ; 'Hazendonk, Paul' ; Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta T1K 3M4, Canada ; 'Iuga, Adriana ' ; Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta T1K 3M4, Canada ; 'Nieboer, Jared ' ; Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta T1K 3M4, Canada ; 'Tram\2\s(I) #------------------ COMPUTER PROGRAMS USED ----------------------------------# _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'enCIFer 1.1 (CCDC, 2004)' #------------------ REFINEMENT INFORMATION ----------------------------------# _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+105.1887P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00071(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 765 _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0690 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.1531 _refine_ls_wR_factor_gt 0.1391 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 #------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------# loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.0000 0.0000 0.0000 0.0210(5) Uani 1 8 d S . . Xe1 Xe 0.0000 0.0000 -0.5000 0.0448(5) Uani 1 8 d S . . Xe2 Xe 0.2500 0.0000 0.2500 0.0238(4) Uani 1 4 d S . . Xe3 Xe 0.0000 -0.2500 -0.2500 0.0399(5) Uani 1 4 d S . . Sb1 Sb 0.2500 0.2500 0.0000 0.0212(4) Uani 1 4 d S . . F1 F 0.0000 0.0000 -0.6457(10) 0.104(6) Uani 1 4 d S . . F2 F 0.1851(6) 0.0000 0.1149(5) 0.0486(19) Uani 1 2 d S . . F3 F 0.0000 -0.1229(7) -0.1826(6) 0.076(3) Uani 1 2 d S . . F11 F 0.1242(5) 0.1711(4) 0.0000 0.0410(17) Uani 1 2 d S . . F12 F 0.3128(6) 0.1759(5) 0.0959(7) 0.113(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.0184(7) 0.0178(6) 0.0267(8) 0.000 0.000 0.000 Xe1 0.0381(10) 0.0588(11) 0.0375(11) 0.000 0.000 0.000 Xe2 0.0255(6) 0.0209(6) 0.0250(7) 0.000 -0.0055(3) 0.000 Xe3 0.0256(7) 0.0557(8) 0.0384(9) 0.0166(4) 0.000 0.000 Sb1 0.0180(6) 0.0200(6) 0.0256(7) 0.000 0.000 -0.0040(3) F1 0.077(10) 0.185(18) 0.048(8) 0.000 0.000 0.000 F2 0.060(5) 0.044(4) 0.042(4) 0.000 -0.023(3) 0.000 F3 0.095(7) 0.080(6) 0.052(5) 0.010(4) 0.000 0.000 F11 0.029(3) 0.032(3) 0.062(4) 0.000 0.000 -0.010(2) F12 0.095(5) 0.099(5) 0.144(7) 0.080(5) -0.081(5) -0.061(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 F2 2.731(6) . ? Ba1 F2 2.731(6) 18 ? Ba1 F2 2.731(6) 17 ? Ba1 F2 2.731(6) 2 ? Ba1 F11 2.819(5) 17 ? Ba1 F11 2.819(5) . ? Ba1 F11 2.819(5) 2 ? Ba1 F11 2.819(5) 18 ? Ba1 F3 3.018(9) 17 ? Ba1 F3 3.018(9) 3 ? Ba1 F3 3.018(9) . ? Ba1 F3 3.018(9) 19 ? Xe1 F1 1.982(14) 17_554 ? Xe1 F1 1.982(14) . ? Xe2 F2 1.999(6) 25 ? Xe2 F2 1.999(6) . ? Xe3 F3 1.996(10) . ? Xe3 F3 1.996(10) 21_544 ? Sb1 F12 1.829(6) 16 ? Sb1 F12 1.829(6) . ? Sb1 F12 1.829(6) 20 ? Sb1 F12 1.829(6) 29 ? Sb1 F11 1.878(5) . ? Sb1 F11 1.878(5) 29 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F2 Ba1 F2 110.1(3) . 18 ? F2 Ba1 F2 180.0(2) . 17 ? F2 Ba1 F2 69.9(3) 18 17 ? F2 Ba1 F2 69.9(3) . 2 ? F2 Ba1 F2 180.0 18 2 ? F2 Ba1 F2 110.1(3) 17 2 ? F2 Ba1 F11 115.91(11) . 17 ? F2 Ba1 F11 64.09(11) 18 17 ? F2 Ba1 F11 64.09(11) 17 17 ? F2 Ba1 F11 115.91(11) 2 17 ? F2 Ba1 F11 64.09(11) . . ? F2 Ba1 F11 115.91(11) 18 . ? F2 Ba1 F11 115.91(11) 17 . ? F2 Ba1 F11 64.09(11) 2 . ? F11 Ba1 F11 180.00(13) 17 . ? F2 Ba1 F11 64.09(11) . 2 ? F2 Ba1 F11 115.91(11) 18 2 ? F2 Ba1 F11 115.91(11) 17 2 ? F2 Ba1 F11 64.09(11) 2 2 ? F11 Ba1 F11 64.4(2) 17 2 ? F11 Ba1 F11 115.6(2) . 2 ? F2 Ba1 F11 115.91(11) . 18 ? F2 Ba1 F11 64.09(11) 18 18 ? F2 Ba1 F11 64.09(11) 17 18 ? F2 Ba1 F11 115.91(11) 2 18 ? F11 Ba1 F11 115.6(2) 17 18 ? F11 Ba1 F11 64.4(2) . 18 ? F11 Ba1 F11 180.0(2) 2 18 ? F2 Ba1 F3 61.88(14) . 17 ? F2 Ba1 F3 61.88(14) 18 17 ? F2 Ba1 F3 118.12(14) 17 17 ? F2 Ba1 F3 118.12(14) 2 17 ? F11 Ba1 F3 118.71(14) 17 17 ? F11 Ba1 F3 61.29(14) . 17 ? F11 Ba1 F3 118.71(14) 2 17 ? F11 Ba1 F3 61.29(14) 18 17 ? F2 Ba1 F3 61.88(14) . 3 ? F2 Ba1 F3 61.88(14) 18 3 ? F2 Ba1 F3 118.12(14) 17 3 ? F2 Ba1 F3 118.12(14) 2 3 ? F11 Ba1 F3 61.29(14) 17 3 ? F11 Ba1 F3 118.71(14) . 3 ? F11 Ba1 F3 61.29(14) 2 3 ? F11 Ba1 F3 118.71(14) 18 3 ? F3 Ba1 F3 69.2(3) 17 3 ? F2 Ba1 F3 118.12(14) . . ? F2 Ba1 F3 118.12(14) 18 . ? F2 Ba1 F3 61.88(14) 17 . ? F2 Ba1 F3 61.88(14) 2 . ? F11 Ba1 F3 61.29(14) 17 . ? F11 Ba1 F3 118.71(14) . . ? F11 Ba1 F3 61.29(14) 2 . ? F11 Ba1 F3 118.71(14) 18 . ? F3 Ba1 F3 180.00(19) 17 . ? F3 Ba1 F3 110.8(3) 3 . ? F2 Ba1 F3 118.12(14) . 19 ? F2 Ba1 F3 118.12(14) 18 19 ? F2 Ba1 F3 61.88(14) 17 19 ? F2 Ba1 F3 61.88(14) 2 19 ? F11 Ba1 F3 118.71(14) 17 19 ? F11 Ba1 F3 61.29(14) . 19 ? F11 Ba1 F3 118.71(14) 2 19 ? F11 Ba1 F3 61.29(14) 18 19 ? F3 Ba1 F3 110.8(3) 17 19 ? F3 Ba1 F3 180.0(4) 3 19 ? F3 Ba1 F3 69.2(3) . 19 ? F1 Xe1 F1 180.000(1) 17_554 . ? F2 Xe2 F2 180.0 25 . ? F3 Xe3 F3 180.0(5) . 21_544 ? F12 Sb1 F12 89.0(7) 16 . ? F12 Sb1 F12 180.0(4) 16 20 ? F12 Sb1 F12 91.0(7) . 20 ? F12 Sb1 F12 91.0(7) 16 29 ? F12 Sb1 F12 180.0(4) . 29 ? F12 Sb1 F12 89.0(7) 20 29 ? F12 Sb1 F11 89.7(2) 16 . ? F12 Sb1 F11 90.3(2) . . ? F12 Sb1 F11 90.3(2) 20 . ? F12 Sb1 F11 89.7(2) 29 . ? F12 Sb1 F11 90.3(2) 16 29 ? F12 Sb1 F11 89.7(2) . 29 ? F12 Sb1 F11 89.7(2) 20 29 ? F12 Sb1 F11 90.3(2) 29 29 ? F11 Sb1 F11 180.0(3) . 29 ? Xe2 F2 Ba1 148.1(4) . . ? Xe3 F3 Ba1 152.0(4) . . ? Sb1 F11 Ba1 158.1(3) . . ? _diffrn_measured_fraction_theta_max 0.808 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.957 _refine_diff_density_max 3.007 _refine_diff_density_min -3.569 _refine_diff_density_rms 0.529