Ammonium tantalum oxide fluorides: new features of dynamic disorder
Udovenko, Anatoly A.; Laptash, Natalia M.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619013994

data_2108543
_publ_section_title
;
 Ammonium tantalum oxide fluorides: new features of dynamic disorder
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619013994
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         '(N H4)3, [Ta F6.83 O0.17], F0.83'
_chemical_formula_sum            'F7.66 H12 N3 O0.17 Ta'
_chemical_formula_weight         383.91
_chemical_name_common            'ammonium  tantalum oxide fluoride'
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_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    12.682
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_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
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_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00028(8)
_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   1.188
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+12.6611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1257
_reflns_number_total             1353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wf5152sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        2618.11(7)
_cod_database_code               2108543
_shelx_estimated_absorpt_t_min   0.115
_shelx_estimated_absorpt_t_max   0.236
_shelx_res_checksum              27096
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_cod_database_fobs_code 2108543