#------------------------------------------------------------------------------
#$Date: 2023-09-05 05:04:29 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569783.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_1569783
loop_
_publ_author_name
'Lozinšek, Matic'
'Belak Vivod, Matic'
'Dragomir, Mirela'
_publ_section_title
;
 Crystal structure reinvestigation of silver(I) fluoride, AgF.
;
_journal_coeditor_code           WM4179
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230018
_journal_paper_doi               10.1107/S2414314623000184
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'Ag F'
_chemical_formula_moiety         'Ag F'
_chemical_formula_sum            'Ag F'
_chemical_formula_weight         126.87
_chemical_name_systematic
;
Silver(I) fluoride
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.92171(14)
_cell_length_b                   4.92171(14)
_cell_length_c                   4.92171(14)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.2210
_cell_measurement_theta_min      5.6500
_cell_volume                     119.220(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
OLEX2 1.5 (Dolomanov et al., 2009), DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
OLEX2 1.5 (Dolomanov et al., 2009), publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL 2019/2 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve 1.5 (Dolomanov et al.,  2009)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            730
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         31.272
_diffrn_reflns_theta_min         5.664
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.068
_exptl_crystal_description       irregular
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3
_refine_ls_number_reflns         37
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0108
_refine_ls_R_factor_gt           0.0108
_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)+0.2914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0203
_refine_ls_wR_factor_ref         0.0203
_reflns_number_gt                37
_reflns_number_total             37
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4179.cif
_cod_data_source_block           I
_cod_original_cell_volume        119.220(10)
_cod_database_code               1569783
_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
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
Ag Ag1 0.000000 0.000000 0.000000 0.01650(12) Uani d 1 . .
F F1 0.500000 0.000000 0.000000 0.0199(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
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0325
0 0 -1 0.0204
-1 1 1 0.0208
1 1 -1 0.0235
0 -1 0 0.0355
-1 -1 0 0.0297
0 1 -1 0.0263
-1 0 0 0.0250
-1 1 0 0.0225
-1 -1 1 0.0308
1 -1 0 0.0365
1 0 0 0.0325
0 -1 1 0.0384
0 1 1 0.0243
0 1 0 0.0178
1 0 -1 0.0290
1 -1 -1 0.0323
1 0 1 0.0288
-1 -1 -1 0.0292
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
F1 Ag1 F1 73_455 . 90.0 ?
F1 Ag1 F1 49_454 49_455 180.0 ?
F1 Ag1 F1 49_454 73_445 90.0 ?
F1 Ag1 F1 1_455 49_455 90.0 ?
F1 Ag1 F1 . 73_445 90.0 ?
F1 Ag1 F1 1_455 73_445 90.0 ?
F1 Ag1 F1 73_455 49_454 90.0 ?
F1 Ag1 F1 73_455 1_455 90.0 ?
F1 Ag1 F1 . 49_454 90.0 ?
F1 Ag1 F1 73_455 73_445 180.0 ?
F1 Ag1 F1 1_455 49_454 90.0 ?
F1 Ag1 F1 . 1_455 180.0 ?
F1 Ag1 F1 73_455 49_455 90.0 ?
F1 Ag1 F1 . 49_455 90.0 ?
F1 Ag1 F1 49_455 73_445 90.0 ?
Ag1 F1 Ag1 73 . 90.0 ?
Ag1 F1 Ag1 49_554 49 180.0 ?
Ag1 F1 Ag1 49_554 73_545 90.0 ?
Ag1 F1 Ag1 1_655 49 90.0 ?
Ag1 F1 Ag1 . 73_545 90.0 ?
Ag1 F1 Ag1 1_655 73_545 90.0 ?
Ag1 F1 Ag1 . 49 90.0 ?
Ag1 F1 Ag1 73 1_655 90.0 ?
Ag1 F1 Ag1 . 49_554 90.0 ?
Ag1 F1 Ag1 73 73_545 180.0 ?
Ag1 F1 Ag1 1_655 49_554 90.0 ?
Ag1 F1 Ag1 . 1_655 180.0 ?
Ag1 F1 Ag1 73 49 90.0 ?
Ag1 F1 Ag1 49 73_545 90.0 ?
Ag1 F1 Ag1 73 49_554 90.0 ?
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
Ag1 F1 73_455 2.46085(7) ?
Ag1 F1 73_445 2.46085(7) ?
Ag1 F1 . 2.46085(7) ?
Ag1 F1 49_455 2.46085(7) ?
Ag1 F1 1_455 2.46085(7) ?
Ag1 F1 49_454 2.46085(7) ?
