#------------------------------------------------------------------------------
#$Date: 2021-07-21 08:40:00 +0300 (Wed, 21 Jul 2021) $
#$Revision: 267671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1564220
loop_
_publ_author_name
'Ivlev, Sergei I.'
'Kraus, Florian'
_publ_section_title
;
Barium bis[tetrafluoridobromate(III)]
;
_journal_coeditor_code WM4148
_journal_issue 7
_journal_name_full IUCrData
_journal_page_first x210735
_journal_paper_doi 10.1107/S2414314621007355
_journal_volume 6
_journal_year 2021
_chemical_formula_iupac 'Ba 2+, 2Br F4 -'
_chemical_formula_moiety 'Ba 2+, 2(Br F4 -)'
_chemical_formula_sum 'Ba Br2 F8'
_chemical_formula_weight 449.16
_chemical_name_systematic
;
Barium bis[tetrafluoridobromate(III)]
;
_space_group_crystal_system tetragonal
_space_group_IT_number 82
_space_group_name_Hall 'I -4'
_space_group_name_H-M_alt 'I -4'
_atom_sites_solution_primary direct
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.5823(6)
_cell_length_b 9.5823(6)
_cell_length_c 8.0380(11)
_cell_measurement_reflns_used 2706
_cell_measurement_temperature 100
_cell_measurement_theta_max 79.34
_cell_measurement_theta_min 6.53
_cell_volume 738.05(12)
_computing_cell_refinement
;
X-Area (Stoe, 2020)
;
_computing_data_collection
;
X-Area (Stoe, 2020)
;
_computing_data_reduction
;
X-Area (Stoe, 2020)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100
_diffrn_detector Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device 'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type 'Stoe Stadivari'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_monochromator 'Graded multilayer mirror'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54186
_diffrn_reflns_av_R_equivalents 0.0384
_diffrn_reflns_av_unetI/netI 0.0323
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 2012
_diffrn_reflns_theta_full 67.686
_diffrn_reflns_theta_max 79.085
_diffrn_reflns_theta_min 6.533
_diffrn_source 'GeniX 3D HF Cu'
_diffrn_source_current 0.600
_diffrn_source_power 0.030
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 55.597
_exptl_absorpt_correction_T_max 0.3622
_exptl_absorpt_correction_T_min 0.0679
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
[X-AREA (Stoe, 2020) based on Koziskova et al., (2016)]
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 4.042
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 792
_exptl_crystal_size_max 0.023
_exptl_crystal_size_mid 0.015
_exptl_crystal_size_min 0.011
_refine_diff_density_max 1.835
_refine_diff_density_min -1.046
_refine_ls_abs_structure_details
;
Flack x determined using 266 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.012(17)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.077
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 50
_refine_ls_number_reflns 746
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.077
_refine_ls_R_factor_all 0.0538
_refine_ls_R_factor_gt 0.0492
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+5.3796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1239
_refine_ls_wR_factor_ref 0.1268
_reflns_number_gt 688
_reflns_number_total 746
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm4148sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 738.05(14)
_cod_database_code 1564220
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.361
_shelx_estimated_absorpt_t_max 0.580
_shelx_hkl_file
;
-2 0 -6 77.39 24.60
0 -2 -6 57.59 23.40
1 -2 -5 532.65 22.20
1 -1 -4 26.00 19.40
-3 -2 -7 491.95 30.10
-2 -3 -7 17.90 25.30
-1 -1 -6 1050.59 33.20
-1 1 -4 45.50 18.90
0 -4 -6 593.94 27.50
-4 0 -6 519.45 29.00
-4 1 -5 683.93 34.10
-1 0 -5 1121.99 28.10
0 -1 -5 1149.89 28.50
0 0 -4 751.82 21.70
-4 -3 -7 804.62 34.40
-3 -4 -7 1100.89 37.50
-3 -1 -6 2088.99 40.70
-1 -5 -6 713.03 32.10
-1 -3 -6 890.61 32.40
-5 -1 -6 785.62 32.70
-2 -2 -6 293.97 28.70
-6 -2 -6 91.89 29.30
-3 1 -4 1365.06 29.70
0 -3 -5 -3.00 23.90
1 -3 -4 289.27 16.30
-5 0 -5 559.04 32.10
-4 -2 -6 55.59 31.20
-3 -3 -6 1796.42 41.70
-2 -1 -5 1041.40 28.60
-1 -2 -5 1110.39 29.60
-5 -3 -6 923.01 34.20
-3 -5 -6 471.45 28.20
-6 -1 -5 11.00 23.00
-4 -4 -6 237.58 33.00
-2 0 -4 5911.61 45.70
0 -2 -4 6045.00 45.50
-7 -2 -5 209.78 29.80
-1 -1 -4 27.00 20.90
-1 -4 -5 465.05 26.30
-4 0 -4 1537.25 32.60
-3 -2 -5 2548.65 40.50
-2 -3 -5 2873.71 42.60
0 -4 -4 1771.12 29.90
-2 -5 -5 457.05 30.70
-3 -6 -5 1263.67 34.40
-6 -5 -5 779.82 27.30
-5 -6 -5 184.58 23.40
-4 -3 -5 1198.58 33.70
-3 -4 -5 98.39 25.50
-5 -4 -5 956.10 33.30
-4 -5 -5 438.66 27.90
-3 -1 -4 331.37 19.80
-5 -1 -4 738.43 29.00
-2 -2 -4 149.19 21.50
-1 -5 -4 689.43 24.00
-7 -3 -4 -0.60 21.90
-6 -2 -4 3767.62 48.60
-5 0 -3 2392.86 32.50
-7 -5 -4 42.50 23.40
-3 -7 -4 383.16 25.10
-2 -6 -4 946.21 27.00
-6 -6 -4 1996.50 38.30
-4 -2 -4 264.97 21.40
-8 -3 -3 571.74 28.70
-6 -4 -4 89.49 24.30
-5 -3 -4 69.69 26.70
-3 -3 -4 967.50 27.40
-6 -1 -3 112.99 18.40
-7 -2 -3 406.86 23.40
-5 -5 -4 47.80 22.70
-4 -4 -4 3401.76 46.70
-3 -8 -3 407.26 21.90
-4 -1 -3 2997.20 32.50
-1 -6 -3 1412.36 24.70
-7 -6 -3 414.66 22.20
-6 -7 -3 364.46 23.40
-2 -7 -3 159.28 17.20
-1 -4 -3 2788.22 31.40
-7 -4 -3 595.24 25.90
-4 -7 -3 1857.91 36.30
-6 -3 -3 1006.80 30.70
-5 -2 -3 400.06 20.00
-3 -2 -3 6369.86 41.40
-6 -5 -3 1776.72 34.40
-2 -3 -3 1757.82 25.60
-8 -4 -2 57.69 18.70
-5 -6 -3 370.56 24.50
-3 -6 -3 830.42 24.50
-2 -5 -3 1732.43 28.60
-5 -4 -3 1987.00 34.00
-4 -8 -2 12.60 22.80
-4 -3 -3 308.37 19.80
-4 -5 -3 1235.88 28.90
-3 -4 -3 207.48 17.90
-7 -5 -2 2014.40 33.70
-7 -3 -2 2424.86 35.40
-5 -1 -2 2031.20 26.50
-6 -6 -2 166.08 25.90
-6 -2 -2 241.18 18.20
-8 -5 -1 1569.54 29.90
-8 -3 -1 921.71 25.10
-3 -7 -2 1489.65 28.40
-1 -5 -2 1375.76 22.00
-6 -4 -2 16.20 22.50
-5 -8 -1 120.89 26.30
-2 -6 -2 2209.58 29.10
-7 -6 -1 396.96 23.10
-4 -6 -2 536.65 24.10
-3 -8 -1 1413.06 28.80
-7 -2 -1 2660.73 33.20
-5 -5 -2 1262.57 28.80
-5 -3 -2 3052.89 34.20
-6 -1 -1 2515.25 29.10
-7 -7 0 321.57 23.60
-7 -4 -1 475.25 26.20
-6 -8 0 683.43 25.50
-4 -4 -2 575.14 20.80
-3 -3 -2 3914.71 32.70
-8 -4 0 73.09 21.90
-2 -7 -1 2202.08 30.30
-4 -7 -1 27.30 21.70
-6 -5 -1 312.97 25.80
-5 -6 -1 2216.78 39.20
-1 -6 -1 377.76 15.70
-6 -3 -1 884.91 23.50
-4 -8 0 2100.39 37.60
-8 -5 1 1789.02 31.20
-5 -2 -1 1832.42 25.50
-3 -6 -1 442.26 20.20
-8 -3 1 571.34 22.10
-7 -3 0 0.80 18.00
-6 -6 0 299.47 28.50
-5 -8 1 313.47 29.70
-5 -7 0 21.10 23.30
-5 -4 -1 31.10 21.10
-3 -3 -4 991.50 29.10
-2 -7 -5 -4.10 21.80
-5 -4 -3 2100.89 41.80
0 -5 -5 651.83 26.50
-6 -6 -2 62.19 25.90
-5 -3 -2 3117.09 34.70
-3 -2 -3 6457.95 44.60
-4 -3 -3 300.17 21.10
-1 -3 -4 1417.26 26.30
-3 -5 -4 574.84 30.40
-2 -4 -4 1964.40 33.80
-5 -5 -2 1354.86 34.70
-4 -7 -3 1339.57 37.50
-4 -5 -3 1147.59 33.20
-5 -7 -2 560.74 27.30
0 -4 -4 1890.81 27.70
-1 -5 -4 761.92 29.00
-5 -8 -1 45.70 23.10
-5 -4 -1 43.40 15.20
-2 -3 -3 1775.72 27.00
0 -6 -4 557.94 24.50
-3 -6 -3 841.92 28.60
-5 -6 -1 2229.58 34.40
-3 -3 -2 3945.51 34.30
-2 -5 -3 1792.02 30.20
-5 -7 0 15.40 17.00
-5 -5 0 28.70 14.40
1 -8 -3 2350.76 33.30
-4 -7 -1 50.29 24.50
-3 -7 -2 1620.54 32.10
-3 -5 -2 2160.28 30.10
1 -4 -3 2970.60 27.80
-4 -5 -1 2179.98 30.40
-2 -8 -2 58.79 21.50
-1 -9 -2 1223.48 31.00
-4 -8 0 1940.21 34.60
0 -5 -3 1833.02 26.60
1 -6 -3 -6.90 16.10
-3 -8 -1 1462.05 31.10
-2 -4 -2 3352.76 32.60
1 -9 -2 531.85 25.40
-3 -9 0 8.70 19.80
-2 -9 -1 305.87 23.00
-4 -4 0 176.28 15.20
-2 -6 -2 2375.16 31.70
-4 -6 0 2444.76 30.90
-1 -7 -2 1042.60 28.90
0 -8 -2 74.49 20.60
-3 -6 -1 417.96 20.00
2 -8 -2 30.00 18.30
-4 -7 1 178.98 16.70
-1 -5 -2 1301.37 23.50
-3 -9 2 2198.38 31.90
0 -10 0 175.48 24.30
0 -9 -1 912.61 28.90
-2 -7 -1 2304.57 32.50
-3 -7 0 266.37 19.30
-1 -8 -1 1342.57 30.00
1 -7 -2 2229.98 30.30
2 -9 -1 169.08 18.90
-4 -5 1 1646.14 21.80
-3 -8 1 1029.60 28.30
-1 -9 0 -16.60 20.90
-2 -8 0 142.69 20.30
-2 -5 -1 1255.77 20.50
2 -6 -2 275.17 16.00
-3 -5 0 3809.72 32.60
1 -5 -2 2788.42 27.00
1 -8 -1 513.05 23.60
-2 -9 3 933.01 22.40
-1 -6 -1 355.66 16.90
0 -7 -1 1166.28 27.70
3 -9 0 411.36 22.20
-3 -7 2 1226.78 25.90
-3 -6 1 957.60 20.50
-2 -6 0 2181.18 26.30
0 -9 1 1083.39 28.90
0 -8 0 1568.54 31.80
-2 -8 2 143.09 18.60
-1 -7 0 1069.39 24.50
-1 -8 1 1311.97 28.50
0 -5 -1 693.93 18.30
-2 -8 4 2138.29 27.20
1 -6 -1 2532.25 27.50
2 -9 1 68.19 20.10
2 -8 0 3046.90 37.90
3 -6 -1 448.06 16.00
-3 -5 2 1443.76 20.50
0 -9 3 465.65 22.40
1 -9 2 616.94 24.80
1 -7 0 169.38 18.90
3 -9 2 1034.30 25.40
-2 -7 3 70.79 18.50
-1 -8 3 905.31 24.70
-1 -5 0 8330.77 39.80
1 -8 1 251.27 23.20
2 -5 -1 2042.30 21.90
-2 -5 1 1538.45 20.30
0 -6 0 2533.05 27.70
3 -7 0 -14.70 17.60
0 -8 2 85.99 20.10
2 -9 3 1037.90 26.30
3 -8 1 882.01 25.10
-2 -6 2 2217.48 27.50
0 -7 1 593.04 24.70
-1 -6 1 132.29 13.90
0 -8 4 583.44 24.40
2 -8 2 47.00 24.70
4 -8 2 27.10 16.40
-2 -6 4 984.70 21.50
2 -6 0 83.29 14.90
-1 -7 4 528.95 19.80
1 -8 3 2111.79 35.10
4 -7 1 451.95 21.30
1 -5 0 685.73 18.30
3 -8 3 493.45 22.90
1 1 4 16.20 12.80
6 -3 5 1206.68 28.80
2 -2 4 165.78 15.60
3 -3 4 985.30 24.20
6 0 6 440.36 24.00
6 2 6 52.39 19.10
3 0 5 13.90 22.50
5 -2 5 517.95 29.40
3 2 5 3342.97 38.90
7 -2 5 81.19 18.80
4 -1 5 534.65 25.80
4 3 5 617.14 25.50
5 -3 4 568.74 24.80
7 -3 4 418.26 24.70
2 0 4 6001.50 39.60
2 2 4 451.65 19.10
6 -1 5 367.06 28.30
5 0 5 779.22 29.10
6 3 5 728.73 26.10
7 0 5 1350.26 33.80
3 -1 4 1306.57 24.90
5 2 5 562.84 26.60
7 2 5 380.06 22.80
8 -2 4 2051.49 32.10
6 1 5 27.90 21.80
3 3 4 968.80 25.10
4 -3 3 189.58 20.20
6 -2 4 929.81 27.60
8 -3 3 356.76 20.30
9 -2 3 791.32 24.70
6 -3 3 834.02 28.50
5 -1 4 703.33 26.20
6 4 4 -18.30 24.20
7 -1 4 454.65 24.70
4 0 4 1792.02 30.80
8 0 4 679.13 25.00
4 2 4 228.48 24.50
5 3 4 122.59 24.40
7 3 4 -17.20 19.60
6 0 4 560.74 26.90
7 1 4 181.58 26.80
5 1 4 813.62 28.60
7 -2 3 169.48 20.80
5 -2 3 1553.84 28.70
6 2 4 3336.97 42.90
9 0 3 154.48 22.50
7 -3 2 1310.07 30.60
5 -3 2 2033.20 31.30
9 2 3 998.80 28.20
4 -1 3 2733.23 32.90
6 -1 3 1364.56 32.80
7 4 3 533.95 29.50
8 3 3 236.58 24.60
3 2 3 6009.60 41.60
8 -2 2 155.08 20.40
8 1 3 2273.67 39.70
9 -1 2 1311.37 29.10
5 4 3 1959.40 33.70
4 3 3 745.13 25.10
7 0 3 1335.97 31.90
4 -2 2 3533.95 33.30
5 0 3 1802.32 31.00
9 -2 1 268.67 19.30
4 1 3 3004.60 35.00
6 3 3 1276.67 33.60
7 2 3 409.36 24.90
6 -2 2 2206.38 32.80
6 1 3 -4.80 20.90
6 -3 1 372.76 22.10
9 1 2 558.34 25.00
8 4 2 76.59 24.80
8 0 2 114.79 26.50
5 -1 2 1245.98 28.50
8 2 2 61.19 21.80
9 4 1 1013.30 30.50
7 -2 1 2208.88 35.60
10 0 0 169.08 23.40
8 5 1 1802.02 35.20
4 4 2 556.54 23.00
6 4 2 55.59 22.80
7 1 2 2093.19 36.00
7 3 2 3598.94 45.00
8 -1 1 1281.87 31.30
6 0 2 1568.34 30.40
9 2 1 164.38 23.60
8 -2 0 123.89 21.80
9 -1 0 -20.30 20.40
5 -2 1 1265.87 23.50
5 1 2 2978.90 37.80
5 3 2 2034.80 31.90
6 2 2 271.17 21.90
4 2 2 49.20 17.10
8 1 1 473.65 26.50
6 5 1 628.64 33.20
6 -1 1 388.16 20.60
7 0 1 1075.39 31.80
7 4 1 211.48 24.20
9 3 0 471.55 26.30
6 -2 0 2307.57 32.20
7 2 1 2235.18 36.50
8 4 0 102.89 23.60
9 0 -1 1131.89 34.20
9 4 -1 786.82 27.20
9 -1 -2 900.11 30.30
7 -1 0 1147.59 28.50
7 5 0 77.39 23.60
5 4 1 158.88 24.10
6 1 1 2450.95 33.60
6 3 1 503.85 23.40
8 2 0 3209.38 47.70
8 5 -1 1624.74 37.70
9 2 -1 54.49 28.10
7 -2 -1 2395.26 34.30
8 -1 -1 1346.77 31.80
5 2 1 1982.80 28.80
4 3 1 2748.43 32.20
9 3 -2 1113.19 31.40
7 1 0 187.18 23.10
7 3 0 -4.90 22.60
9 0 -3 422.46 26.70
8 1 -1 257.97 26.30
8 3 -1 931.51 32.50
5 5 0 -6.20 25.70
6 4 0 9893.41 67.89
5 -1 0 8296.87 47.50
6 0 0 2552.84 33.30
9 2 -3 987.50 30.60
8 -1 -3 1028.50 31.10
8 0 -2 79.99 23.10
6 2 0 81.19 19.20
7 4 -1 527.85 28.30
5 -2 -1 1480.65 22.00
6 5 -1 282.27 26.70
8 2 -2 98.69 25.00
-1 -5 6 1039.90 28.10
-1 -7 2 1292.37 27.80
-1 -7 4 535.15 23.10
0 -8 4 559.44 24.30
0 -3 7 1865.21 31.80
-2 -2 4 401.56 16.70
-2 -5 3 1576.14 26.20
-2 -4 4 1736.13 27.40
-1 -6 1 109.59 15.00
-1 -6 5 497.85 22.50
-1 -3 6 522.25 20.40
0 -6 6 463.95 21.80
0 -7 5 1933.21 31.80
-2 -3 3 1297.57 20.90
1 -4 7 113.49 21.00
-1 -6 3 1157.18 24.40
-1 -4 5 721.93 23.80
-1 -2 5 737.23 18.20
1 -8 3 1994.70 33.00
-1 -5 4 769.52 24.60
0 -7 3 1350.86 29.20
0 -4 6 650.53 22.60
0 -2 6 49.70 17.40
2 -8 4 168.58 21.20
-1 -5 2 1293.77 21.10
2 -3 7 496.25 22.30
0 -6 4 618.84 21.90
0 -5 5 581.64 22.50
1 -5 6 863.71 24.70
2 -6 6 59.39 21.10
-1 -3 4 1338.87 21.50
1 -7 4 201.48 19.10
2 -7 5 194.28 21.60
-1 -4 3 2086.59 24.10
1 -6 5 12.80 18.00
3 -4 7 799.12 24.80
0 -1 5 1098.39 17.60
0 -6 2 1635.04 24.10
1 -3 6 2071.79 31.00
1 -7 2 2667.93 31.40
3 -8 3 494.15 21.20
4 -3 7 1197.88 25.80
2 -4 6 40.80 20.70
4 -7 5 440.76 21.40
0 -5 3 2388.56 26.80
0 -4 4 1570.34 23.20
3 -5 6 946.01 25.00
1 -4 5 4363.46 39.10
2 -7 3 397.96 22.00
1 -6 3 99.59 15.20
2 -2 6 401.36 20.30
3 -7 4 -14.10 17.40
0 -2 4 6133.79 34.20
3 -6 5 788.72 25.70
1 -6 1 2329.27 24.70
1 -5 4 824.62 21.30
2 -6 4 3767.02 40.40
2 -5 5 1011.40 25.40
1 -2 5 1167.18 21.20
3 -3 6 1763.92 28.80
4 -4 6 209.08 21.70
5 -7 4 59.89 20.40
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10 1 1 648.04 46.30
11 -1 0 145.19 31.30
10 -1 1 90.29 43.10
11 -3 -2 604.74 23.30
11 2 -3 160.78 27.10
9 2 1 170.78 45.80
9 4 -1 799.12 59.99
10 2 0 673.43 55.69
10 3 -1 518.05 51.29
11 -2 -1 173.18 27.10
9 3 0 427.36 61.59
9 -2 1 248.68 45.40
11 1 -2 364.06 36.80
10 -2 0 2905.61 60.29
10 3 -3 255.97 38.40
10 0 0 136.39 44.90
11 -1 -4 36.10 24.00
11 -1 -2 810.52 36.00
10 -3 -1 191.38 38.40
11 0 -3 163.58 31.20
9 -3 0 26.50 46.30
10 1 -1 855.51 52.59
9 3 -2 1106.79 67.29
10 2 -4 508.95 37.20
10 1 -5 14.80 32.50
9 3 -4 197.98 43.50
10 -3 -5 123.89 21.90
10 0 -2 264.17 54.99
10 -3 -3 114.69 37.60
10 -2 -2 9.60 40.40
10 1 -3 198.18 44.10
9 -2 -1 84.59 58.79
10 -1 -5 397.86 38.50
10 0 -4 1059.89 54.99
9 2 -5 970.50 49.60
9 2 -3 940.11 68.59
10 -2 -4 87.29 40.80
10 -1 -3 857.81 48.20
8 3 -3 444.86 57.59
9 1 -6 308.87 33.70
9 -4 -3 80.39 41.00
9 -3 -2 2251.57 67.29
9 -4 -5 144.79 31.40
9 -1 -2 932.51 68.79
8 1 -7 275.27 34.60
8 2 -6 78.89 41.80
9 -1 -6 702.53 46.60
9 0 -3 400.06 55.79
9 0 -5 371.06 58.09
8 -5 -5 954.20 39.50
9 -3 -4 60.79 43.20
8 2 -4 132.69 56.49
9 -2 -5 710.13 54.89
9 -1 -4 26.80 55.69
8 -4 -6 13.70 35.60
8 -1 -7 669.23 47.00
7 -3 -8 81.99 26.10
8 1 -5 1129.89 64.19
8 -4 -4 133.39 45.00
8 -3 -3 444.46 61.89
7 2 -5 232.38 61.29
8 0 -4 500.85 57.09
7 -5 -6 298.77 39.70
8 -2 -6 75.49 45.00
8 -2 -4 2165.08 76.99
8 -1 -5 411.26 62.79
7 0 -7 117.89 56.79
7 1 -6 741.83 67.79
6 0 -8 531.95 44.10
6 2 -6 37.00 58.09
7 -2 -7 789.32 57.59
6 -5 -7 408.86 34.00
5 -5 -8 67.09 29.40
5 -2 -9 122.79 35.70
6 1 -7 874.91 64.89
7 -4 -5 910.01 53.89
7 -3 -6 887.11 63.39
5 1 -8 83.49 46.50
6 -2 -8 268.07 42.40
7 -1 -6 274.07 55.69
7 -2 -5 42.80 62.89
6 -5 -5 751.72 57.59
6 -3 -7 53.39 54.79
6 -1 -7 116.09 63.59
6 -4 -6 134.79 55.19
6 0 -6 520.05 73.29
4 -3 -9 265.57 43.40
4 -1 -9 80.49 45.60
5 -3 -8 266.67 53.79
6 -2 -6 489.45 57.69
5 -5 -6 676.13 58.09
3 -4 -9 419.66 40.90
3 0 -9 369.96 48.20
5 0 -7 136.89 57.29
4 -6 -6 93.59 48.40
4 -4 -8 -32.00 50.49
4 0 -8 491.15 62.19
5 -2 -7 229.08 63.89
4 1 -7 30.30 58.19
3 -2 -9 104.79 47.50
3 1 -8 38.30 52.29
4 -5 -7 37.00 43.30
2 -6 -8 13.70 35.20
3 -5 -8 64.59 46.30
4 -2 -8 560.94 56.69
5 -3 -6 347.57 57.79
0 -2 -10 54.39 27.30
3 -6 -7 20.30 39.90
2 -3 -9 44.00 53.09
2 -1 -9 213.38 47.40
4 -3 -7 1033.00 71.49
3 -3 -8 129.39 59.89
3 -1 -8 333.27 59.79
0 -5 -9 53.09 35.30
1 0 -9 63.59 49.40
1 -4 -9 62.89 40.30
1 -2 -9 787.62 66.69
2 -4 -8 663.23 61.69
2 0 -8 101.99 51.79
3 -5 -6 1397.56 60.99
0 -6 -8 311.07 42.00
2 -6 -6 56.19 52.99
2 -5 -7 760.12 60.39
2 -2 -8 860.81 71.29
-2 -5 -9 68.59 27.00
1 -6 -7 810.12 55.89
0 -3 -9 429.96 57.39
0 -1 -9 70.39 56.09
-1 -4 -9 127.79 36.70
-1 0 -9 -13.10 37.90
1 -3 -8 126.59 60.49
1 -1 -8 214.48 61.89
-2 -7 -7 555.64 44.20
-2 -6 -8 358.46 40.80
-4 -6 -8 141.89 28.80
-3 -4 -9 255.27 37.10
-3 0 -9 297.37 34.90
0 -4 -8 558.14 51.29
-3 -1 4 272.77 19.50
-2 -3 -1 839.32 24.30
-2 -3 1 202.68 22.50
-1 -2 1 6904.71 36.60
-3 -4 1 3380.56 44.30
-1 -2 -1 5151.48 23.40
-3 -4 -1 4013.20 43.00
-1 0 3 4937.11 26.60
-2 -4 0 5325.47 43.40
-3 -5 0 3576.44 44.20
-2 -4 2 3578.24 37.90
-2 -2 4 444.96 22.90
-1 -3 2 4078.79 34.20
-1 -2 3 1683.33 24.10
0 -1 1 1127.89 14.40
-1 -4 1 3913.31 36.30
-1 -1 -2 9857.31 13.90
-1 -1 4 6.80 14.90
0 0 2 116.39 8.60
0 -2 2 934.41 17.60
-2 -5 -1 1288.47 25.40
0 -2 0 143.49 14.10
-1 -4 3 1982.20 29.70
-1 -3 4 1399.56 27.50
0 -3 1 4167.38 29.00
-1 -5 2 1309.87 32.10
-1 -4 -1 3702.03 27.60
-2 -6 0 2063.39 36.60
0 -1 3 5169.98 27.60
-1 -5 0 8642.63 49.50
0 -4 2 2703.93 30.40
0 -5 1 984.20 26.50
0 -2 4 5958.40 36.80
-1 -3 -2 3039.50 15.80
0 -3 -1 4697.93 24.60
1 -3 2 7025.80 38.00
1 -2 1 8714.03 34.50
1 -4 1 816.92 21.00
1 -2 3 693.03 19.70
0 -6 0 2445.16 30.90
1 -5 2 2140.79 30.60
0 -5 -1 687.73 20.30
1 -3 0 323.87 15.90
1 -3 4 340.47 20.20
2 -4 2 129.49 20.90
1 -1 4 -22.50 13.40
2 -3 3 6514.65 41.60
2 -5 1 1897.11 31.10
1 -4 -1 584.94 19.70
2 -3 1 1302.37 23.00
2 -2 2 760.62 19.00
1 -1 0 100.79 10.20
2 -2 4 138.89 17.70
1 0 3 4958.10 22.80
2 -1 3 927.51 17.50
3 -4 1 2329.57 30.80
3 -3 2 4272.37 37.30
1 -2 -1 9882.01 30.80
2 -2 0 7202.78 34.80
0 1 5 1172.08 29.30
0 -3 1 4083.09 24.70
1 0 3 5063.19 35.60
0 -4 2 2714.23 28.40
1 -2 3 636.54 24.90
1 -1 2 9894.61 39.80
1 -1 4 20.10 18.50
1 1 4 -36.00 20.20
1 0 5 1035.30 29.20
1 -3 4 291.07 21.70
1 1 2 6902.61 29.70
0 -5 3 2262.87 33.30
0 -2 0 149.49 7.20
1 -4 3 3019.80 35.10
1 2 3 1583.24 21.30
1 -2 1 8739.62 35.20
2 -2 4 174.38 24.40
1 0 1 938.21 14.30
2 -1 3 1082.59 24.50
2 0 4 6226.28 44.90
2 -3 3 6422.96 46.20
2 -2 2 707.23 24.90
2 1 5 422.26 24.60
2 1 3 928.01 24.80
2 0 2 1001.60 21.70
1 -5 2 2060.49 27.50
1 -4 1 825.32 19.10
3 -1 4 1477.35 29.60
2 -4 2 111.09 18.20
3 -2 3 1799.72 30.90
3 1 4 283.77 25.00
2 -1 1 5216.08 33.60
3 -4 3 239.18 21.60
2 -3 1 1427.26 23.80
3 -1 2 3123.69 34.80
4 -1 3 2685.43 39.50
0 -4 0 3856.41 16.50
2 2 2 815.02 18.50
3 -5 2 2898.11 37.00
3 -2 1 753.32 30.30
3 1 2 8608.54 49.80
4 -2 2 3711.13 45.40
1 -3 0 288.87 13.20
3 2 3 6170.58 43.80
1 -1 0 103.19 11.70
4 1 3 2921.41 40.70
4 -4 2 488.55 25.60
3 -4 1 2473.95 35.80
4 0 2 3070.79 39.90
3 0 1 4822.22 38.70
4 -3 1 3626.64 42.80
4 -1 1 3771.82 42.80
5 -1 2 1289.87 34.90
2 -4 0 3275.77 29.00
3 -3 0 371.56 27.20
5 -2 1 1345.47 36.00
3 -1 0 2965.80 35.30
4 2 2 73.69 24.20
5 1 2 2952.70 41.60
1 2 1 6957.30 20.20
4 1 1 688.43 32.50
4 -2 0 5366.66 53.09
5 0 1 685.93 30.70
4 -4 0 112.59 25.60
4 -3 -1 3297.27 39.70
2 -1 -3 1506.35 30.70
1 -1 -2 7051.79 38.70
2 -2 -2 810.12 25.70
2 0 -4 6012.70 47.90
3 -2 -3 1377.96 34.30
3 -1 -4 1314.07 34.80
3 -3 0 267.37 17.20
1 1 -4 42.20 19.80
3 -3 -2 4300.37 45.00
2 1 -5 900.91 28.30
0 0 -2 115.29 13.50
0 1 -3 4985.80 28.90
1 -2 -1 9999.00 38.20
2 -3 -1 1017.50 21.60
2 -2 -4 358.86 27.20
1 -2 -3 807.32 26.40
2 -3 -3 6034.70 51.99
3 -4 -1 2909.91 31.80
3 -4 -3 516.95 28.40
1 0 -5 1085.39 25.90
-1 -5 0 8583.14 46.30
0 1 3 5084.69 18.20
0 0 4 484.65 15.10
-1 -4 -1 3731.43 22.70
-1 -6 1 163.98 22.40
0 -5 1 943.41 22.30
0 -4 0 4015.50 26.90
1 -3 2 6900.91 38.00
1 -1 2 9851.71 34.50
1 -4 3 3027.80 33.70
1 -2 1 8786.72 35.00
1 -3 4 297.37 18.30
1 -4 1 842.62 20.80
1 -1 4 46.40 16.80
1 -5 2 2095.09 31.10
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 93358
_shelx_res_file
;
TITL 2_a.res in I-4
2_a.res
created by SHELXL-2018/3 at 16:07:52 on 05-May-2021
REM Old TITL 2 in I-4
REM SHELXT solution in I-4: R1 0.076, Rweak 0.029, Alpha 0.009
REM 0.000 for 0 systematic absences, Orientation as input
REM Flack x = 0.008 ( 0.011 ) from 271 Parsons' quotients
REM Formula found by SHELXT: F8 Br2 Ba
CELL 1.54186 9.5823 9.5823 8.0380 90.000 90.000 90.000
ZERR 4.000 0.0006 0.0006 0.0011 0.000 0.000 0.000
LATT -2
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SFAC F BR BA
UNIT 32 8 4
TEMP -173.15
SIZE 0.023 0.015 0.011
CONF
ACTA
L.S. 10
BOND
LIST 6
FMAP 2
PLAN 20
REM EXTI 0.000000
WGHT 0.091000 5.379600
FVAR 0.34994
BA1 3 0.500000 0.500000 0.500000 10.25000 0.02190 0.02190 =
0.02909 0.00000 0.00000 0.00000
BR1 2 0.775757 0.842572 0.632460 11.00000 0.02512 0.01972 =
0.02669 -0.00002 -0.00037 -0.00211
F1 1 0.743492 0.657413 0.544397 11.00000 0.05007 0.03036 =
0.04286 -0.00798 0.00845 -0.01347
BA2 3 0.500000 1.000000 0.250000 10.25000 0.02571 0.02571 =
0.03642 0.00000 0.00000 0.00000
F2 1 0.619249 0.913612 0.533426 11.00000 0.03319 0.04233 =
0.04840 -0.00362 -0.00949 0.00384
F3 1 0.823554 1.014331 0.724237 11.00000 0.04238 0.02731 =
0.03771 -0.00276 -0.00616 -0.00056
F4 1 0.941265 0.774826 0.744018 11.00000 0.03449 0.02935 =
0.05652 -0.00572 -0.01747 0.00324
HKLF 4
REM 2_a.res in I-4
REM wR2 = 0.126786, GooF = S = 1.07686, Restrained GooF = 1.07686 for all data
REM R1 = 0.049229 for 688 Fo > 4sig(Fo) and 0.053765 for all 746 data
REM 50 parameters refined using 0 restraints
END
WGHT 0.0910 5.3795
REM Highest difference peak 1.835, deepest hole -1.046, 1-sigma level 0.339
Q1 1 0.5000 0.5000 0.6495 10.50000 0.05 1.83
Q2 1 0.4529 0.5598 0.5856 11.00000 0.05 1.27
Q3 1 0.7801 0.8415 0.7790 11.00000 0.05 1.22
Q4 1 0.5000 1.0000 0.0863 10.50000 0.05 1.17
Q5 1 0.5846 0.5294 0.5330 11.00000 0.05 1.10
Q6 1 0.7926 0.8752 0.4972 11.00000 0.05 1.09
Q7 1 0.7212 0.9219 0.5508 11.00000 0.05 1.09
Q8 1 0.5368 1.0774 0.1330 11.00000 0.05 1.08
Q9 1 0.4600 1.0570 0.1457 11.00000 0.05 1.07
Q10 1 0.6885 0.8526 0.5291 11.00000 0.05 1.05
Q11 1 0.7179 0.9299 0.6611 11.00000 0.05 0.98
Q12 1 0.7235 0.8552 0.7526 11.00000 0.05 0.96
Q13 1 0.4656 1.0343 0.1086 11.00000 0.05 0.95
Q14 1 0.6632 0.8850 0.6671 11.00000 0.05 0.94
Q15 1 0.6874 0.8128 0.6943 11.00000 0.05 0.92
Q16 1 0.5191 0.6189 0.5281 11.00000 0.05 0.88
Q17 1 0.6973 0.9749 0.4647 11.00000 0.05 0.83
Q18 1 0.4532 1.1014 0.2423 11.00000 0.05 0.81
Q19 1 0.5000 1.0000 0.6771 10.50000 0.05 0.70
Q20 1 0.3689 1.0097 0.1692 11.00000 0.05 0.69
;
_shelx_res_checksum 78009
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba1 0.500000 0.500000 0.500000 0.0243(6) Uani d 1 . .
Br Br1 0.77576(19) 0.84257(18) 0.6325(2) 0.0238(5) Uani d 1 . .
F F1 0.7435(16) 0.6574(14) 0.5444(17) 0.041(3) Uani d 1 . .
Ba Ba2 0.500000 1.000000 0.250000 0.0293(6) Uani d 1 . .
F F2 0.6192(14) 0.9136(15) 0.5334(19) 0.041(3) Uani d 1 . .
F F3 0.8236(13) 1.0143(13) 0.7242(17) 0.036(3) Uani d 1 . .
F F4 0.9413(13) 0.7748(13) 0.744(2) 0.040(3) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.0219(7) 0.0219(7) 0.0291(12) 0.000 0.000 0.000
Br1 0.0251(10) 0.0197(9) 0.0267(9) -0.0021(7) -0.0004(8) 0.0000(7)
F1 0.050(8) 0.030(7) 0.043(7) -0.013(6) 0.008(6) -0.008(5)
Ba2 0.0257(8) 0.0257(8) 0.0364(13) 0.000 0.000 0.000
F2 0.033(7) 0.042(7) 0.048(8) 0.004(6) -0.009(6) -0.004(6)
F3 0.042(7) 0.027(6) 0.038(8) -0.001(5) -0.006(6) -0.003(5)
F4 0.034(7) 0.029(6) 0.057(8) 0.003(6) -0.017(7) -0.006(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F3 Ba1 F3 7_466 5_444 129.1(3) ?
F3 Ba1 F3 7_466 6_664 129.1(3) ?
F3 Ba1 F3 5_444 6_664 74.9(6) ?
F3 Ba1 F3 7_466 8_646 74.9(6) ?
F3 Ba1 F3 5_444 8_646 129.1(3) ?
F3 Ba1 F3 6_664 8_646 129.1(3) ?
F3 Ba1 F1 7_466 2_665 105.4(4) ?
F3 Ba1 F1 5_444 2_665 67.9(4) ?
F3 Ba1 F1 6_664 2_665 125.4(4) ?
F3 Ba1 F1 8_646 2_665 62.1(4) ?
F3 Ba1 F1 7_466 3_566 125.4(4) ?
F3 Ba1 F1 5_444 3_566 105.4(4) ?
F3 Ba1 F1 6_664 3_566 62.1(4) ?
F3 Ba1 F1 8_646 3_566 67.9(4) ?
F1 Ba1 F1 2_665 3_566 90.93(7) ?
F3 Ba1 F1 7_466 4_656 67.9(4) ?
F3 Ba1 F1 5_444 4_656 62.1(4) ?
F3 Ba1 F1 6_664 4_656 105.4(4) ?
F3 Ba1 F1 8_646 4_656 125.4(4) ?
F1 Ba1 F1 2_665 4_656 90.93(7) ?
F1 Ba1 F1 3_566 4_656 165.4(5) ?
F3 Ba1 F1 7_466 . 62.1(4) ?
F3 Ba1 F1 5_444 . 125.4(4) ?
F3 Ba1 F1 6_664 . 67.9(4) ?
F3 Ba1 F1 8_646 . 105.4(4) ?
F1 Ba1 F1 2_665 . 165.4(5) ?
F1 Ba1 F1 3_566 . 90.93(7) ?
F1 Ba1 F1 4_656 . 90.93(7) ?
F3 Ba1 F4 7_466 5_444 168.1(4) ?
F3 Ba1 F4 5_444 5_444 52.0(4) ?
F3 Ba1 F4 6_664 5_444 62.5(4) ?
F3 Ba1 F4 8_646 5_444 95.7(4) ?
F1 Ba1 F4 2_665 5_444 63.2(4) ?
F1 Ba1 F4 3_566 5_444 54.6(4) ?
F1 Ba1 F4 4_656 5_444 114.0(4) ?
F1 Ba1 F4 . 5_444 128.6(4) ?
F3 Ba1 F4 7_466 8_646 62.5(4) ?
F3 Ba1 F4 5_444 8_646 168.1(4) ?
F3 Ba1 F4 6_664 8_646 95.7(4) ?
F3 Ba1 F4 8_646 8_646 52.0(4) ?
F1 Ba1 F4 2_665 8_646 114.0(4) ?
F1 Ba1 F4 3_566 8_646 63.2(4) ?
F1 Ba1 F4 4_656 8_646 128.6(4) ?
F1 Ba1 F4 . 8_646 54.6(4) ?
F4 Ba1 F4 5_444 8_646 117.4(3) ?
F3 Ba1 F4 7_466 6_664 95.7(4) ?
F3 Ba1 F4 5_444 6_664 62.5(4) ?
F3 Ba1 F4 6_664 6_664 52.0(4) ?
F3 Ba1 F4 8_646 6_664 168.1(4) ?
F1 Ba1 F4 2_665 6_664 128.6(4) ?
F1 Ba1 F4 3_566 6_664 114.0(4) ?
F1 Ba1 F4 4_656 6_664 54.6(4) ?
F1 Ba1 F4 . 6_664 63.2(4) ?
F4 Ba1 F4 5_444 6_664 94.6(6) ?
F4 Ba1 F4 8_646 6_664 117.4(3) ?
F3 Ba1 F4 7_466 7_466 52.0(4) ?
F3 Ba1 F4 5_444 7_466 95.7(4) ?
F3 Ba1 F4 6_664 7_466 168.1(4) ?
F3 Ba1 F4 8_646 7_466 62.5(4) ?
F1 Ba1 F4 2_665 7_466 54.6(4) ?
F1 Ba1 F4 3_566 7_466 128.6(4) ?
F1 Ba1 F4 4_656 7_466 63.2(4) ?
F1 Ba1 F4 . 7_466 114.0(4) ?
F4 Ba1 F4 5_444 7_466 117.4(3) ?
F4 Ba1 F4 8_646 7_466 94.6(6) ?
F4 Ba1 F4 6_664 7_466 117.4(3) ?
F2 Br1 F3 . . 92.6(6) ?
F2 Br1 F4 . . 177.3(6) ?
F3 Br1 F4 . . 84.9(6) ?
F2 Br1 F1 . . 92.9(6) ?
F3 Br1 F1 . . 174.4(6) ?
F4 Br1 F1 . . 89.6(6) ?
Br1 F1 Ba1 . . 132.3(7) ?
F2 Ba2 F2 7_465 2_675 136.3(4) ?
F2 Ba2 F2 7_465 8_655 63.5(6) ?
F2 Ba2 F2 2_675 8_655 136.3(4) ?
F2 Ba2 F2 7_465 . 136.3(4) ?
F2 Ba2 F2 2_675 . 63.5(6) ?
F2 Ba2 F2 8_655 . 136.3(4) ?
F2 Ba2 F4 7_465 3_576 114.0(5) ?
F2 Ba2 F4 2_675 3_576 109.7(5) ?
F2 Ba2 F4 8_655 3_576 67.9(5) ?
F2 Ba2 F4 . 3_576 68.4(5) ?
F2 Ba2 F4 7_465 4_656 67.9(5) ?
F2 Ba2 F4 2_675 4_656 68.4(5) ?
F2 Ba2 F4 8_655 4_656 114.0(5) ?
F2 Ba2 F4 . 4_656 109.7(5) ?
F4 Ba2 F4 3_576 4_656 178.0(7) ?
F2 Ba2 F4 7_465 6_664 68.4(5) ?
F2 Ba2 F4 2_675 6_664 114.0(5) ?
F2 Ba2 F4 8_655 6_664 109.7(5) ?
F2 Ba2 F4 . 6_664 67.9(5) ?
F4 Ba2 F4 3_576 6_664 90.018(16) ?
F4 Ba2 F4 4_656 6_664 90.018(15) ?
F2 Ba2 F4 7_465 5_454 109.7(5) ?
F2 Ba2 F4 2_675 5_454 67.9(5) ?
F2 Ba2 F4 8_655 5_454 68.4(5) ?
F2 Ba2 F4 . 5_454 114.0(5) ?
F4 Ba2 F4 3_576 5_454 90.018(15) ?
F4 Ba2 F4 4_656 5_454 90.018(15) ?
F4 Ba2 F4 6_664 5_454 178.0(7) ?
Br1 F2 Ba2 . . 146.6(8) ?
Br1 F3 Ba1 . 5 114.9(6) ?
Br1 F4 Ba2 . 5_545 120.5(6) ?
Br1 F4 Ba1 . 5 103.2(5) ?
Ba2 F4 Ba1 5_545 5 130.1(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 F3 7_466 2.791(13) ?
Ba1 F3 5_444 2.791(13) ?
Ba1 F3 6_664 2.791(13) ?
Ba1 F3 8_646 2.791(13) ?
Ba1 F1 2_665 2.801(14) ?
Ba1 F1 3_566 2.801(14) ?
Ba1 F1 4_656 2.801(14) ?
Ba1 F1 . 2.801(14) ?
Ba1 F4 5_444 3.034(14) ?
Ba1 F4 8_646 3.034(14) ?
Ba1 F4 6_664 3.034(14) ?
Ba1 F4 7_466 3.034(14) ?
Br1 F2 . 1.829(13) ?
Br1 F3 . 1.861(12) ?
Br1 F4 . 1.934(13) ?
Br1 F1 . 1.935(13) ?
Ba2 F2 7_465 2.680(14) ?
Ba2 F2 2_675 2.680(14) ?
Ba2 F2 8_655 2.680(14) ?
Ba2 F2 . 2.680(14) ?
Ba2 F4 3_576 2.693(12) ?
Ba2 F4 4_656 2.693(12) ?
Ba2 F4 6_664 2.693(12) ?
Ba2 F4 5_454 2.693(12) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F3 Br1 F2 Ba2 . . . . 103.8(13) ?
F1 Br1 F2 Ba2 . . . . -75.4(13) ?
F2 Br1 F3 Ba1 . . . 5 158.2(7) ?
F4 Br1 F3 Ba1 . . . 5 -20.9(7) ?
_cod_database_fobs_code 1564220