K3Na(TaF7)(SiF6): A Mixed-anion Pentanary Fluoride with Zero Dimensional Anions Exhibiting Large Band Gap
Tang, Ru-Ling; Lian, Xin; Yao, Wen-Dong; Liu, Wen-Long; Guo, Sheng-Ping; Dalton Transactions  (2021) –; doi:10.1039/D1DT03320D

data_7708735
_publ_section_title
;
 K3Na(TaF7)(SiF6): A Mixed-anion Pentanary Fluoride with Zero Dimensional
 Anions Exhibiting Large Band Gap
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03320D
_journal_year                    2021
_chemical_formula_sum            'F13 K3 Na Si Ta'
_chemical_formula_weight         596.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-09-06 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6809(4)
_cell_length_b                   11.8816(9)
_cell_length_c                   16.2733(13)
_cell_measurement_reflns_used    2425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3659
_cell_measurement_theta_min      2.5032
_cell_volume                     1098.42(14)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.469
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    11.451
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.606
_exptl_crystal_description       rod
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+3.3194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                896
_reflns_number_total             980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03320d2.cif
_cod_data_source_block           1
_cod_database_code               7708735
_shelxl_version_number           2014-3
_shelx_res_checksum              76415