Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH~4~)~3~HfF~7~ and (NH~4~)~3~Ti(O~2~)F~5~
Udovenko, Anatoly A.; Karabtsov, Alexander A.; Laptash, Natalia M.; Acta Crystallographica Section B 73 (2017) 1–9; doi:10.1107/S2052520616017534

data_2020711
_publ_section_title
;
 Crystallographic features of ammonium fluoroelpasolites: dynamic
 orientational disorder in crystals of (NH~4~)~3~HfF~7~ and
 (NH~4~)~3~Ti(O~2~)F~5~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S2052520616017534
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         '(H12 N3 Hf F7)'
_chemical_formula_sum            'F7 H12 Hf N3'
_chemical_formula_weight         365.62
_chemical_name_common            'ammonium hexafluoroaluminate'
_chemical_name_systematic        'ammonium heptafluorohafnate'
_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'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.39640(10)
_cell_length_b                   9.39640(10)
_cell_length_c                   9.39640(10)
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.10
_cell_measurement_theta_min      3.76
_cell_volume                     829.630(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         52.495
_diffrn_reflns_theta_min         3.756
_exptl_absorpt_coefficient_mu    12.645
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.927
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.665
_refine_ls_extinction_coef       0.01226(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0090
_refine_ls_R_factor_gt           0.0090
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0032P)^2^+0.6486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0187
_refine_ls_wR_factor_ref         0.0187
_reflns_number_gt                293
_reflns_number_total             293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5091sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2020711--2020712.cif.'
_cod_original_cell_volume        829.63(3)
_cod_database_code               2020711
_cod_database_fobs_code          2020711
_shelx_estimated_absorpt_t_min   0.144
_shelx_estimated_absorpt_t_max   0.167
_shelx_hkl_checksum              82636
_shelx_res_checksum              43941