Crystal structure reinvestigation of silver(I) fluoride, AgF.
Lozinšek, Matic; Belak Vivod, Matic; Dragomir, Mirela; IUCrData 8 (2023) x230018–; doi:10.1107/S2414314623000184

data_1569783
_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
;
<i>olex2.solve</i> 1.5 (Dolomanov <i>et al.</i>,  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       '\w 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/[\s^2^(Fo^2^)+0.2914P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            wm4179.cif
_cod_data_source_block           I
_cod_original_cell_volume        119.220(10)
_cod_database_code               1569783
_shelx_hkl_checksum              52328
_shelx_res_checksum              54407