KHfF<sub>5</sub>: a new representative in the M<sup>I</sup>M<sup>IV</sup>F<sub>5</sub> family.
Grigorieva, Oksana P.; Tafeenko, Viktor A.; Berdonosov, Peter S.; Dolgikh, Valery A.; Acta crystallographica. Section C, Structural chemistry 81 (2025) 246–251; doi:10.1107/S2053229625002177

data_2312791
_publ_section_title
;
 KHfF<sub>5</sub>: a new representative in the
 M<sup>I</sup>M<sup>IV</sup>F<sub>5</sub> family.
;
_journal_coeditor_code           QF3067
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              246
_journal_page_last               251
_journal_paper_doi               10.1107/S2053229625002177
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'K1 Hf1 F5'
_chemical_formula_moiety         'F5 Hf1 K1'
_chemical_formula_sum            'F5 Hf K'
_chemical_formula_weight         312.59
_chemical_name_common
;
Potassium hafnium fluoride
;
_chemical_name_systematic
;
Potassium hafnium pentafluoride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.2843(3)
_cell_length_b                   7.8063(3)
_cell_length_c                   15.8286(7)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      2974
_cell_measurement_theta_min      2.65
_cell_volume                     776.51(6)
_computing_cell_refinement
;
<i>X-AREA</i> (Stoe & Cie, 2013)
;
_computing_data_collection
;
<i>X-AREA</i> (Stoe & Cie, 2013)
;
_computing_data_reduction
;
<i>LANA</i> in <i>X-AREA</i> (Stoe & Cie, 2013)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2000)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELX</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe STADIVARI PILATUS 100K'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15738
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.514
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    27.928
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .06
_refine_diff_density_max         3.856
_refine_diff_density_min         -3.958
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_coef       0.00220(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                1788
_reflns_number_total             2142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3067sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2312791.cif.'
_cod_original_formula_sum        'F5 Hf1 K1'
_cod_database_code               2312791
_cod_database_fobs_code          2312791
_shelx_hkl_checksum              6417
_shelx_res_checksum              8210