#------------------------------------------------------------------------------
#$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 (Hübschle 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, ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0237P)²+2.0256P] where P=(Fo²+2Fc²)/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 > 2σ(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.
;
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_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) ?
