#------------------------------------------------------------------------------
#$Date: 2022-02-23 11:09:43 +0100 (Wed 23 de Feb de 2022) $
#$Revision: 273129 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4339053
loop_
_publ_author_name
'Gerken, Michael'
'Hazendonk, Paul'
'Iuga, Adriana'
'Nieboer, Jared'
'Tramsek, Melita'
'Goreshnik, Evgeny'
'Zemva, Boris'
'Zheng, Shaohui'
'Autschbach, Jochen'
_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).
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6069
_journal_page_last               6077
_journal_paper_doi               10.1021/ic700557m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '2(F6 Sb), 5(F2 Xe), Ba'
_chemical_formula_sum            'Ba F22 Sb2 Xe5'
_chemical_formula_weight         1955.30
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-12-01T21:15:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0985(9)
_cell_length_b                   13.9437(10)
_cell_length_c                   13.6072(11)
_cell_measurement_reflns_used    148
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.0326
_cell_measurement_theta_min      2.6835
_cell_volume                     2295.5(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_publication_material  'enCIFer 1.1 (CCDC, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device
;
        Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    11.452
_exptl_absorpt_correction_T_max  0.3621
_exptl_absorpt_correction_T_min  0.2058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H., 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.007
_refine_diff_density_min         -3.569
_refine_diff_density_rms         0.529
_refine_ls_extinction_coef       0.00071(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0506
_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/[σ²(Fo²)+(0.0534P)²+105.1887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                575
_reflns_number_total             765
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic700557m-file010.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2022-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Ba2 F44 Sb4 Xe10'
_cod_original_formula_weight         2910.60
_cod_original_formula_moiety
'4(F6 Sb), F4 Xe2, F8 Xe4, F8 Xe4, 16(Ba0.12) '
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      Fmmm
_cod_database_code               4339053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'x, y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-x, -y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'x, y+1/2, -z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z'
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
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)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
