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_2020712
_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 Ti O2 F5)'
_chemical_formula_sum            'F5 H12 N3 O2 Ti'
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_chemical_name_common            pentafluorooxotitanium
_chemical_name_systematic        pentafluorooxotitanium
_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'
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
'Adding full bibliography for 2020711--2020712.cif.'
_cod_original_cell_volume        787.02(3)
_cod_database_code               2020712
_cod_database_fobs_code          2020712
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_shelx_hkl_checksum              98224
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