#------------------------------------------------------------------------------
#$Date: 2024-07-10 04:50:32 +0300 (Wed, 10 Jul 2024) $
#$Revision: 293348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023189.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_2023189
loop_
_publ_author_name
'Wassermann, Tobias Burghardt'
'Kraus, Florian'
_publ_section_title
;
Rerefinement of the crystal structure of BiF5
;
_journal_coeditor_code WM5722
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024005759
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'Bi F5'
_chemical_formula_moiety 'Bi F5'
_chemical_formula_sum 'Bi F5'
_chemical_formula_weight 303.98
_chemical_name_common
;
Bismuth pentafluoride
;
_chemical_name_systematic
;
Bismuth pentafluoride
;
_space_group_crystal_system tetragonal
_space_group_IT_number 87
_space_group_name_Hall '-I 4'
_space_group_name_H-M_alt 'I 4/m'
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.4439(9)
_cell_length_b 6.4439(9)
_cell_length_c 4.2260(9)
_cell_measurement_reflns_used 5333
_cell_measurement_temperature 100
_cell_measurement_theta_max 60.00
_cell_measurement_theta_min 8.75
_cell_volume 175.48(5)
_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 & Putz, 2022)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and ShelXle (H\"ubschle et al.,
2011)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device '2-circle diffractometer'
_diffrn_measurement_device_type 'Stoe IPDS 2T'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0270
_diffrn_reflns_av_unetI/netI 0.0132
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 6
_diffrn_reflns_limit_l_min -5
_diffrn_reflns_number 1134
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.804
_diffrn_reflns_theta_min 4.473
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu 49.84
_exptl_absorpt_correction_T_max 0.0778
_exptl_absorpt_correction_T_min 0.0059
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(LANA; Koziskova et al., 2016)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 5.753
_exptl_crystal_description needle
_exptl_crystal_F_000 256
_exptl_crystal_size_max 0.31
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.11
_refine_diff_density_max 0.897
_refine_diff_density_min -1.376
_refine_ls_extinction_coef 0.0080(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.120
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 12
_refine_ls_number_reflns 174
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.120
_refine_ls_R_factor_all 0.0163
_refine_ls_R_factor_gt 0.0163
_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^)+(0.0237P)^2^+2.0256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0419
_refine_ls_wR_factor_ref 0.0419
_reflns_number_gt 174
_reflns_number_total 174
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5722.cif
_cod_data_source_block I
_cod_original_cell_volume 175.48(6)
_cod_database_code 2023189
_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_hkl_file
;
-2 1 1 1704.63 3.80
0 8 -2 581.84 3.60
3 -2 5 774.22 5.30
-2 1 5 660.83 5.00
-1 1 6 703.63 6.00
0 0 6 883.91 6.90
1 -2 3 2731.33 7.10
-4 4 2 1468.55 3.60
-4 4 4 673.53 4.00
0 -1 5 1179.18 6.30
0 6 -2 1135.29 4.60
1 9 -2 313.87 3.60
-3 2 5 779.12 5.30
-2 0 4 1798.52 6.60
1 -1 6 671.03 6.60
-4 3 3 1545.85 4.90
-1 -1 4 2095.59 7.50
8 4 -2 253.77 2.90
-3 1 4 1473.75 6.00
-2 0 2 4527.55 8.10
1 -2 5 1013.00 6.30
4 -3 3 1470.85 4.40
5 -3 4 868.21 4.00
7 3 -2 620.64 4.10
8 1 -1 358.76 2.70
9 2 -1 265.57 2.70
5 0 -1 1200.78 4.90
-4 3 5 597.74 4.80
-3 1 2 3401.36 6.70
0 -2 4 1887.71 7.40
2 8 -2 591.84 4.50
4 -3 5 599.84 4.70
5 3 -2 1279.17 6.90
7 5 -2 316.47 3.40
-3 2 1 3432.46 4.80
-1 8 -1 422.86 2.70
6 4 -2 787.82 4.90
-2 0 6 579.44 5.70
-1 -1 6 651.43 6.10
4 8 -2 458.15 4.30
6 6 -2 467.55 4.00
-3 0 3 2488.25 7.30
-2 -1 3 2823.82 8.30
-1 4 -1 3619.94 6.70
0 9 -1 332.67 3.30
3 7 -2 549.65 5.20
5 7 -2 431.36 4.20
-3 0 5 878.51 5.90
-2 -1 5 924.11 5.70
0 -2 6 585.34 6.10
1 -3 4 2324.47 8.20
6 1 -1 1495.45 5.40
-5 4 3 852.61 3.80
-1 -2 3 1410.96 6.70
-1 6 -1 1350.06 4.60
-5 3 4 875.31 4.70
-4 1 3 1879.31 6.30
-4 1 5 758.82 5.50
-4 2 2 3991.50 7.00
2 1 -1 5044.20 10.30
5 -3 2 1650.73 2.50
7 2 -1 972.00 4.40
8 -1 1 684.93 2.30
-3 -1 4 2293.67 8.70
0 -3 5 863.01 6.70
-2 -2 4 1683.03 8.30
2 9 -1 243.48 3.50
-5 2 5 561.24 5.20
-4 0 4 1382.56 6.90
-2 8 0 580.14 2.80
0 7 -1 978.20 4.60
3 -1 0 4435.86 5.80
7 4 -1 356.66 3.30
1 -2 1 5079.29 7.40
3 -4 5 350.76 4.50
4 -4 4 762.62 4.60
7 6 -1 285.77 3.00
9 3 0 324.67 2.80
-5 2 3 1371.86 5.40
-1 9 0 341.17 2.80
2 -4 4 1191.68 6.80
5 8 -1 339.47 3.70
6 3 -1 1174.58 5.40
6 7 -1 230.38 3.10
-5 1 4 948.31 5.80
0 5 -1 1027.00 5.20
1 -3 2 6263.07 11.10
3 8 -1 493.85 4.20
-3 -2 5 782.62 6.90
6 5 -1 759.02 4.50
-6 4 4 400.06 3.70
-4 -1 5 714.43 6.60
2 7 -1 1001.50 5.90
4 7 -1 591.44 4.70
5 6 -1 810.52 4.80
-2 -3 5 738.43 7.40
1 6 -1 1269.07 6.60
5 4 -1 1098.89 5.80
-5 0 5 386.76 5.30
-3 -1 2 6392.86 12.30
4 3 -1 1180.68 7.60
5 -2 1 2412.06 3.40
8 4 0 335.67 3.10
-6 2 4 611.74 5.10
-4 -1 3 2055.59 8.10
-4 0 2 3148.39 8.40
-6 3 3 504.85 3.90
-3 8 1 400.76 2.40
-2 -3 3 2031.80 9.40
6 -4 4 427.06 2.90
-5 0 3 806.92 5.90
-3 -3 4 1246.58 8.80
-2 6 0 2308.27 5.40
5 -4 3 823.12 2.90
7 3 0 812.32 4.20
7 5 0 426.36 3.70
-5 -1 4 863.91 7.10
-2 9 1 313.57 2.90
2 -5 5 411.56 5.70
-1 -3 2 3263.57 10.60
4 8 0 614.94 4.80
-5 1 2 1932.11 6.90
-1 -4 3 1938.21 10.20
3 -5 4 687.33 5.80
6 6 0 591.14 4.00
-6 0 4 572.54 5.80
-5 -2 5 390.76 6.90
-4 -3 5 323.47 6.90
2 8 0 745.83 4.80
4 0 0 4481.75 9.50
5 7 0 514.45 3.90
-6 1 3 886.41 5.70
6 -1 1 1260.97 3.90
8 3 1 362.76 3.20
3 7 0 817.72 5.30
-4 1 1 3447.35 8.40
-2 4 0 3344.37 6.20
5 5 0 1558.24 6.30
7 6 1 271.97 3.50
-7 1 4 527.85 5.60
0 9 1 350.76 4.00
2 -5 3 1061.09 6.50
4 6 0 975.10 5.20
5 3 0 1613.04 6.40
-4 8 2 280.47 2.10
0 -5 3 804.62 7.90
2 9 1 249.08 4.00
6 7 1 209.08 3.20
-4 -2 2 2331.07 9.90
-6 -1 3 820.32 6.80
-6 2 2 1195.78 5.60
-6 4 2 754.62 3.30
-3 -3 2 2679.33 12.10
-7 2 3 546.25 4.80
-5 -1 2 1666.83 8.30
-1 5 0 2560.44 8.30
3 5 0 2096.49 7.90
4 4 0 1661.13 7.00
-1 8 1 443.66 3.60
0 -6 4 543.65 9.10
3 8 1 476.05 4.20
-7 -1 4 381.36 6.40
0 -3 1 4565.54 14.10
1 5 0 2453.05 9.00
2 -3 1 4440.26 8.30
-7 0 3 588.04 6.20
3 3 0 3439.26 10.90
-2 7 1 1015.40 4.60
2 4 0 6034.00 15.10
-4 5 1 1106.89 2.50
-1 9 2 268.07 3.60
-5 2 1 2241.68 5.90
-4 -1 1 3745.43 11.50
1 -6 3 805.62 8.40
1 9 2 300.07 4.60
-6 -3 3 718.63 8.00
-5 -5 4 530.95 9.20
-3 6 1 1270.77 4.40
-1 -6 3 861.21 10.20
2 2 0 4631.64 14.90
-5 -3 2 1296.17 8.90
-4 -6 4 364.76 8.60
-4 -4 2 1372.26 10.40
-8 1 3 420.36 5.30
-6 -2 2 1621.34 9.00
-5 0 1 1093.39 6.30
-1 -7 4 564.64 10.40
1 -7 4 416.56 7.20
-7 1 2 1182.88 6.10
-3 -5 2 1604.84 11.10
3 -6 3 736.33 5.40
-7 -1 2 899.51 6.20
-1 -4 1 3446.86 13.00
0 -7 3 586.44 7.50
-7 -4 3 261.47 5.60
-6 -5 3 456.85 6.40
-5 -2 1 1689.73 7.50
-4 -3 1 1194.38 7.90
-2 -7 3 563.74 7.90
0 -6 2 1104.29 7.60
3 -5 2 1273.07 4.80
-5 -6 3 481.95 6.50
-2 -6 2 1179.78 8.60
-6 -4 2 809.02 6.00
-3 -4 1 2403.56 10.00
-5 -5 2 1199.78 7.50
-3 7 2 655.43 4.00
-7 -3 2 683.53 5.30
-6 -1 1 1276.87 5.60
-4 -7 3 362.06 6.00
1 8 3 336.67 6.40
2 -7 3 697.83 5.40
4 1 1 3704.73 11.50
-4 -6 2 749.62 6.30
-1 -1 0 7382.56 20.90
-2 -5 1 2292.87 9.00
-1 7 2 888.81 6.00
5 3 2 1287.57 8.60
-8 -2 2 464.55 4.30
-8 2 2 589.44 3.30
-1 -8 3 493.25 6.20
6 3 3 749.42 7.50
-5 -4 1 1137.59 6.10
-1 -7 2 1390.36 7.80
2 7 3 543.95 7.10
4 4 2 1440.26 9.50
7 1 4 333.67 5.90
-6 -3 1 1198.88 5.70
-3 -7 2 599.04 5.50
-3 -1 0 9999.00 16.80
-7 0 1 1056.79 4.40
-4 -5 1 1135.49 5.60
5 4 3 792.22 8.10
5 5 4 555.64 7.90
-7 -5 2 363.46 4.00
-6 -6 2 478.15 4.50
1 -8 3 277.27 4.10
3 6 3 500.55 7.30
4 5 3 870.41 8.30
4 6 4 352.16 7.20
6 1 3 818.02 6.90
-8 -4 2 292.57 3.60
-7 -2 1 950.70 4.40
-4 6 2 873.71 3.30
-9 -1 2 275.37 3.20
-5 -7 2 439.26 4.30
-4 7 3 292.07 3.20
-3 -6 1 655.03 4.70
-1 -6 1 1363.76 6.70
0 7 3 667.13 7.00
-6 3 1 662.23 1.80
-4 -2 0 3238.58 8.40
-6 -5 1 729.53 4.30
-2 -8 2 602.94 4.80
6 2 4 746.03 7.20
-7 -4 1 388.06 3.40
-5 -6 1 698.73 4.30
-4 -8 2 474.55 4.30
-2 6 2 1722.03 6.30
-2 7 3 647.34 5.00
1 7 4 629.64 8.10
-8 -1 1 427.76 3.10
-7 2 1 926.11 2.80
-2 -7 1 918.41 5.10
0 -8 2 587.54 4.10
1 5 2 2093.29 9.40
1 6 3 913.71 7.20
-8 -3 1 422.16 3.20
-4 -7 1 523.15 4.00
-1 4 1 3621.04 9.20
2 6 4 674.23 7.90
5 3 4 669.73 6.90
-1 1 0 7934.51 3.90
-1 7 4 519.45 6.10
1 -6 1 1329.27 4.80
2 -5 1 1734.93 4.40
-8 1 1 723.13 2.90
3 5 4 796.42 7.40
4 4 4 712.23 6.70
-7 -6 1 293.57 3.00
0 -7 1 1051.29 5.00
3 -2 1 3823.12 4.80
3 4 3 1547.75 8.30
-6 -7 1 224.58 2.90
-5 1 0 2308.97 4.80
-3 4 1 1061.89 3.40
-1 -9 2 329.17 3.50
-9 -2 1 301.17 2.70
-6 0 0 1352.86 4.20
-5 6 3 534.85 2.80
-3 -8 1 488.05 4.10
5 2 5 376.06 5.90
-5 -8 1 324.27 3.30
-5 5 2 1229.78 3.00
4 0 2 3190.78 8.10
-9 0 1 324.77 2.40
-7 -3 0 814.82 3.80
-2 -6 0 1482.05 6.60
-1 -8 1 740.73 4.30
2 1 1 5386.36 10.10
-3 6 3 764.42 4.20
2 5 5 548.75 6.90
4 -4 2 1448.56 2.30
4 3 5 363.56 6.00
3 4 5 543.75 6.80
-6 -6 0 574.14 3.70
-3 5 2 1244.58 4.50
5 -5 4 538.75 3.00
-8 -2 0 566.34 3.10
-2 -9 1 251.77 3.10
0 5 3 836.72 6.10
2 -8 2 457.45 2.70
4 2 4 1190.48 7.00
0 4 2 3293.57 9.00
1 -9 2 255.37 2.80
4 -2 2 3934.61 6.20
-4 6 4 467.95 4.20
2 4 4 1661.03 8.20
3 3 4 1281.27 7.30
-1 -7 0 1544.75 5.90
0 -6 0 1346.17 5.30
1 4 3 1992.80 8.00
-4 -8 0 594.64 4.20
1 3 2 3420.86 9.00
3 -7 2 777.42 2.40
3 2 3 2360.96 8.10
-8 0 0 730.63 3.10
-5 -4 -1 1074.99 5.70
-3 -4 -1 2445.26 11.30
-2 -8 0 730.23 4.60
0 5 5 407.26 5.20
1 -8 1 388.16 2.90
-6 5 3 575.04 2.70
-4 -5 -1 1036.70 6.30
0 -9 1 330.47 3.10
-9 -1 0 349.27 2.60
-6 -3 -1 1163.08 5.30
1 4 5 703.53 6.20
-6 -5 -1 751.32 4.40
-3 -9 0 315.37 3.30
2 -7 1 1054.79 3.40
2 3 5 739.43 6.10
3 2 5 837.52 6.50
-4 5 3 790.32 3.90
-3 -6 -1 662.33 5.40
4 -1 3 1832.72 5.50
4 0 4 1330.37 5.80
-6 -1 -1 1388.36 4.90
-4 -7 -1 539.75 4.40
-2 3 1 4399.46 6.90
-2 4 2 2497.45 6.30
-8 -5 -1 276.97 2.80
-6 -7 -1 221.88 2.90
-1 -4 -1 3529.15 10.10
0 -8 0 676.53 3.90
-5 5 4 678.43 4.10
-1 -9 0 401.96 3.40
3 1 4 2280.37 7.70
-5 -8 -1 311.47 3.60
1 3 4 1490.65 7.10
2 2 4 1676.53 7.00
-6 4 2 770.32 2.30
-3 -8 -1 493.85 4.10
-1 4 5 759.22 5.80
1 -7 0 1259.67 4.30
-1 -2 -1 1736.03 6.40
3 -1 2 3241.48 6.20
3 0 3 2575.44 6.90
-8 -1 -1 430.86 2.90
-9 -2 -1 339.77 2.70
0 3 3 2580.74 7.80
0 3 5 880.71 5.80
4 -5 3 728.33 2.30
-7 0 -1 1032.80 3.50
-3 0 -1 4609.44 8.00
-2 4 4 1220.68 5.90
1 2 5 636.14 5.20
2 1 3 2735.63 7.50
2 1 5 1013.30 5.80
-7 4 3 390.76 2.40
-6 -6 -2 484.15 4.30
-6 -4 -2 829.12 5.40
-4 -6 -2 801.62 6.60
-2 -9 -1 246.18 3.40
2 -1 1 1691.53 3.40
-5 -7 -2 452.85 4.60
0 -3 -1 4403.56 7.60
0 2 6 555.64 5.60
-8 -4 -2 317.37 3.20
-4 4 4 817.62 5.10
-3 -7 -2 614.54 5.20
2 0 2 4518.15 7.40
3 -1 4 1477.45 5.30
-6 -2 -2 1646.54 6.00
-6 4 4 459.25 3.40
-5 4 3 838.92 3.60
-4 -8 -2 523.85 5.20
-4 -2 -2 2692.53 9.50
-1 3 4 2256.97 7.50
2 -9 1 323.87 2.20
-4 3 1 2374.96 3.60
-2 -4 -2 3916.11 10.70
-2 3 5 802.32 5.70
1 1 2 5126.49 8.70
2 -4 0 3290.67 3.90
2 0 4 1869.31 6.40
-8 -2 -2 488.75 3.50
3 -6 1 1209.68 1.40
-9 0 -1 330.57 2.00
-6 3 1 692.23 1.60
-2 -8 -2 599.64 4.70
1 1 4 1991.80 6.90
-2 3 3 2253.07 6.50
-1 -5 -2 2028.70 7.00
-1 2 5 933.41 5.80
-7 -1 -2 915.21 3.80
-4 1 -1 3440.86 5.30
-4 3 5 617.94 5.30
0 1 1 6778.62 7.20
1 0 1 6733.53 6.70
-6 -5 -3 453.35 5.10
-5 -6 -3 518.35 6.10
3 -3 2 2725.93 4.10
-8 2 0 742.03 1.30
-7 -4 -3 306.37 4.10
-3 -1 -2 6121.59 10.50
-8 1 -1 730.73 2.20
-6 -3 -3 768.92 5.20
-1 -9 -2 334.17 3.70
-1 2 3 2747.33 7.00
2 -1 3 1435.66 4.80
-5 3 4 900.81 4.90
-3 -4 -3 1550.84 7.50
-7 3 2 663.73 2.30
-2 2 4 1624.24 6.10
1 0 3 3440.06 7.30
-6 3 3 534.25 3.10
-5 2 5 535.65 5.10
-5 3 2 1683.63 4.10
-4 0 -2 3203.98 7.30
-2 -5 -3 1411.76 6.70
-8 0 -2 589.74 2.60
-7 -2 -3 680.13 4.10
-2 1 5 625.04 5.00
-1 1 4 2026.90 6.90
-1 -6 -3 920.41 5.40
-1 0 5 1100.59 6.00
0 0 4 3176.48 8.10
1 -1 4 2043.60 6.30
0 -1 -1 6591.24 7.10
-6 -1 -3 868.31 4.10
-3 -2 -3 2232.98 7.10
-6 -4 -4 455.55 5.20
-1 -4 -3 1825.32 6.30
1 -5 -2 1735.83 4.90
2 -5 -1 1676.73 3.50
2 -2 2 3833.22 5.50
3 -5 2 1247.18 2.30
-8 -1 -3 289.77 2.70
-6 2 4 661.73 4.20
-3 2 3 2030.80 6.20
-4 -4 -4 818.22 6.60
3 -7 2 658.23 1.70
-9 2 1 237.18 1.20
-5 -3 -4 701.33 5.80
-1 -1 -2 5082.49 8.40
1 -2 -1 5070.29 5.80
-3 1 4 1431.06 6.10
-1 1 2 5296.47 8.10
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4 -2 2 4027.80 9.40
5 -4 3 856.01 5.20
5 -1 -2 1913.71 5.20
-5 -6 3 445.86 3.30
4 -1 1 3357.86 8.40
5 -1 0 2409.16 6.80
6 -5 3 552.44 4.80
-6 -3 -1 1267.87 5.10
-5 -2 -1 1789.52 5.90
1 -1 -4 2085.19 3.30
2 0 0 6489.25 9.60
4 -3 3 1575.34 6.60
-7 -5 -2 390.26 3.80
-7 -5 0 414.36 3.20
3 0 -1 4486.65 7.60
-6 -6 2 425.46 3.20
-3 -1 0 9873.01 12.00
-2 -3 -5 802.82 4.60
-2 -1 1 5201.68 6.70
1 -1 2 4965.00 7.90
6 -1 -1 1317.57 4.80
-7 -6 -1 270.37 3.00
-6 -5 -3 533.85 4.20
-6 -4 0 1080.49 4.60
-3 -4 -5 625.44 4.50
-6 -5 1 695.93 3.80
-5 -5 -4 672.23 4.60
3 -1 2 3058.89 8.00
5 -5 4 635.74 5.50
7 -3 2 620.44 4.50
7 -2 1 976.70 4.90
-5 -3 0 1641.94 5.30
-4 -2 -2 2534.25 6.70
-4 -2 0 3380.36 7.10
4 -4 4 721.43 6.00
6 -2 2 1247.48 5.50
7 -2 -3 619.54 3.10
-5 -5 2 1151.28 4.30
-4 -4 -4 751.62 4.60
4 0 0 4475.35 9.10
7 -4 3 409.76 4.30
-4 -3 -3 837.52 4.60
-3 -2 -3 2252.67 6.40
6 -3 3 528.25 4.30
6 -1 1 1338.57 5.60
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 24830
_shelx_res_file
;
TITL 1_a.res in I4/m
BiF5.res
created by SHELXL-2018/3 at 12:31:16 on 10-Jan-2024
REM Old TITL 1 in I4/m
REM SHELXT solution in I4/m: R1 0.040, Rweak 0.568, Alpha 0.044
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: F5 Bi
CELL 0.71073 6.4439 6.4439 4.2260 90.000 90.000 90.000
ZERR 2.000 0.0009 0.0009 0.0009 0.000 0.000 0.000
LATT 2
SYMM -X, -Y, Z
SYMM -Y, X, Z
SYMM Y, -X, Z
SFAC F BI
UNIT 10 2
L.S. 6
BOND
LIST 4
ACTA
TEMP -173
FMAP 2
PLAN 20
WGHT 0.023700 2.025600
EXTI 0.008010
FVAR 0.62883
BI 2 0.000000 0.000000 0.000000 10.12500 0.02247 0.02247 =
0.01471 0.00000 0.00000 0.00000
F1 1 0.000000 0.000000 0.500000 10.12500 0.02942 0.02942 =
0.01753 0.00000 0.00000 0.00000
F2 1 0.285906 0.095026 0.000000 10.50000 0.02315 0.03202 =
0.02742 0.00000 0.00000 -0.00313
HKLF 4
REM 1_a.res in I4/m
REM wR2 = 0.0419, GooF = S = 1.120, Restrained GooF = 1.120 for all data
REM R1 = 0.0163 for 174 Fo > 4sig(Fo) and 0.0163 for all 174 data
REM 12 parameters refined using 0 restraints
END
WGHT 0.0237 2.0256
REM Highest difference peak 0.897, deepest hole -1.376, 1-sigma level 0.215
Q1 1 -0.1027 0.0079 0.1215 11.00000 0.05 0.90
Q2 1 0.0484 0.1092 0.0000 10.50000 0.05 0.72
Q3 1 0.0000 0.0000 0.6904 10.25000 0.05 0.61
Q4 1 -0.1101 -0.1069 0.5000 10.50000 0.05 0.56
Q5 1 -0.0033 -0.1465 0.6133 11.00000 0.05 0.54
Q6 1 -0.0453 -0.1213 0.5891 11.00000 0.05 0.54
Q7 1 0.0758 -0.1567 0.5000 10.50000 0.05 0.52
Q8 1 0.4061 0.2583 -0.1861 11.00000 0.05 0.50
Q9 1 0.2371 -0.0869 -0.1200 11.00000 0.05 0.44
Q10 1 0.2214 0.2156 0.0000 10.50000 0.05 0.43
Q11 1 0.2822 0.0336 -0.3876 11.00000 0.05 0.41
Q12 1 -0.1753 -0.0354 0.6664 11.00000 0.05 0.41
Q13 1 0.2605 0.0947 -0.2024 11.00000 0.05 0.36
Q14 1 -0.0870 -0.2095 0.5000 10.50000 0.05 0.34
Q15 1 0.3280 0.1512 0.3264 11.00000 0.05 0.33
Q16 1 0.4348 -0.0002 0.0680 11.00000 0.05 0.29
Q17 1 0.0813 -0.1077 0.6945 11.00000 0.05 0.28
Q18 1 0.2646 0.1838 0.1742 11.00000 0.05 0.27
Q19 1 0.5000 0.0000 0.0000 10.25000 0.05 0.26
Q20 1 0.2627 0.1568 0.0000 10.50000 0.05 0.26
;
_shelx_res_checksum 13455
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'
'-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
Bi Bi 0.000000 0.000000 0.000000 0.0199(2) Uani d 1 . .
F F1 0.000000 0.000000 0.500000 0.0255(15) Uani d 1 . .
F F2 0.2859(7) 0.0950(7) 0.000000 0.0275(8) 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
Bi 0.0225(2) 0.0225(2) 0.0147(2) 0.000 0.000 0.000
F1 0.029(2) 0.029(2) 0.018(3) 0.000 0.000 0.000
F2 0.0232(17) 0.0320(19) 0.0274(19) -0.0031(14) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
F2 Bi F2 9 11 90.0 ?
F2 Bi F2 9 3 90.0 ?
F2 Bi F2 11 3 180.0(3) ?
F2 Bi F2 9 . 180.0 ?
F2 Bi F2 11 . 90.0 ?
F2 Bi F2 3 . 90.0 ?
F2 Bi F1 9 . 90.0 ?
F2 Bi F1 11 . 90.0 ?
F2 Bi F1 3 . 90.0 ?
F2 Bi F1 . . 90.0 ?
F2 Bi F1 9 1_554 90.0 ?
F2 Bi F1 11 1_554 90.0 ?
F2 Bi F1 3 1_554 90.0 ?
F2 Bi F1 . 1_554 90.0 ?
F1 Bi F1 . 1_554 180.0 ?
Bi F1 Bi 1_556 . 180.0 ?
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
Bi F2 9 1.941(4) ?
Bi F2 11 1.941(4) ?
Bi F2 3 1.941(4) ?
Bi F2 . 1.941(4) ?
Bi F1 . 2.1130(5) ?
Bi F1 1_554 2.1130(5) ?