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_2108545
_publ_section_title
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 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)2.75, [Ta F6.75 O0.125], F0.75'
_chemical_formula_sum            'F7.5 H11 N2.75 O0.125 Ta'
_chemical_formula_weight         375.44
_chemical_name_common            'ammonium  tantalum oxide fluoride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 108.9910(10)
_cell_angle_gamma                90
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_cell_length_b                   8.5377(2)
_cell_length_c                   22.7987(5)
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_cell_measurement_theta_min      2.46
_cell_volume                     6453.3(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       49
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    13.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_description       plate
_exptl_crystal_F_000             5500
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   0.7467
_exptl_transmission_factor_min   0.4026
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_refine_diff_density_min         -2.346
_refine_diff_density_rms         0.272
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_refine_ls_number_reflns         18811
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+37.7647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17166
_reflns_number_total             18811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wf5152sup1.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'F7.5 O0.125 H11 N2.75 Ta'
_cod_database_code               2108545
_shelx_estimated_absorpt_t_min   0.101
_shelx_estimated_absorpt_t_max   0.399
_shelx_res_checksum              54865
_shelx_hkl_checksum              5138
_cod_database_fobs_code 2108545