Fluxional seven-coordinated fluorido- and oxofluoridotantalates
Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619013465

data_2108546
_publ_section_title
;
 Fluxional seven-coordinated fluorido- and oxofluoridotantalates
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619013465
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'F7 Ta, H8 N2'
_chemical_formula_sum            'F7 H8 N2 Ta'
_chemical_formula_weight         350.03
_chemical_name_common            'ammonium heptafluorotantalate'
_chemical_name_systematic        'ammonium heptafluorotantalate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_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            2
_cell_length_a                   5.8613(2)
_cell_length_b                   5.8613(2)
_cell_length_c                   10.5817(3)
_cell_measurement_reflns_used    7755
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      40.08
_cell_measurement_theta_min      3.48
_cell_volume                     363.53(2)
_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      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_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  0.0334
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8074
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.077
_diffrn_reflns_theta_min         3.851
_exptl_absorpt_coefficient_mu    15.187
_exptl_absorpt_correction_T_max  0.1156
_exptl_absorpt_correction_T_min  0.1156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.198
_exptl_crystal_description       sphere
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0070(4)
_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   1.046
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0122
_refine_ls_R_factor_gt           0.0122
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0086P)^2^+0.8194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0307
_refine_ls_wR_factor_ref         0.0307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                710
_reflns_number_total             712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wf5151sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        363.53(3)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               2108546
_shelx_estimated_absorpt_t_min   0.116
_shelx_estimated_absorpt_t_max   0.116
_shelx_res_checksum              1364
_shelx_hkl_checksum              58756
_cod_database_fobs_code 2108546