The structure of the metastable K18Ta5Zr5F63 phase
Boča, Miroslav; Molokeev, Maxim; Rakhmatullin, Aydar; Kubíková, Blanka; Netriová, Zuzana; New Journal of Chemistry 44 (2020) 9264–9270; doi:10.1039/D0NJ02428G

data_7059626
_publ_section_title
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 The structure of the metastable K18Ta5Zr5F63 phase
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9264
_journal_page_last               9270
_journal_paper_doi               10.1039/D0NJ02428G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'F63 K18 Ta5.18 Zr4.82'
_chemical_formula_weight         3277.80
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   17.3782(8)
_cell_length_b                   17.3782(8)
_cell_length_c                   5.8377(3)
_cell_measurement_reflns_used    22649
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.536
_cell_measurement_theta_min      2.344
_cell_volume                     1526.80(13)
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    11.458
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1475
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.423
_refine_diff_density_min         -2.832
_refine_diff_density_rms         0.433
_refine_ls_extinction_coef       0.0009(3)
_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   1.223
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0855
_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^)+(0.0760P)^2^+58.0132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1647
_reflns_number_total             1702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02428g5.cif
_cod_data_source_block           n94
_cod_depositor_comments
;Adding full bibliography for 7059626.cif.

 Adding full bibliography for 7059626.cif.
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_cod_original_cell_volume        1526.80(16)
_cod_database_code               7059626
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48147