3D ED for the localization of cations in potassium exchanged and partially dehydrated nano Y zeolite
Chaib Draa, Yacine Malik; Örs, Taylan; Deroche, Irena; Dejoie, Catherine; Paillaud, Jean-Louis; CrystEngComm 27 (2025) 5095–5099; doi:10.1039/D5CE00520E

data_7250767
_publ_section_title
;
 3D ED for the localization of cations in potassium exchanged and
 partially dehydrated nano Y zeolite
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5095
_journal_page_last               5099
_journal_paper_doi               10.1039/D5CE00520E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'Al57.6 K56.27802 O389.0341 Si134.4'
_chemical_formula_weight         13753.4
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_update_record
;
2025-05-16 deposited with the CCDC.	2025-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.9634
_cell_length_b                   24.9634
_cell_length_c                   24.9634
_cell_measurement_reflns_used    915
_cell_measurement_temperature    293
_cell_measurement_theta_max      1.01
_cell_measurement_theta_min      0.05
_cell_volume                     15556.475
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  TEM_CM200_Digistar_precession
_diffrn_radiation_monochromator  electron_beam
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65648
_diffrn_reflns_theta_full        1
_diffrn_reflns_theta_max         1.01
_diffrn_reflns_theta_min         0.05
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    1.4681
_exptl_crystal_description       nano_cuboid_crystal
_exptl_crystal_F_000             2399.534
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.3645
_refine_ls_goodness_of_fit_ref   1.4499
_refine_ls_number_constraints    6
_refine_ls_number_parameters     121
_refine_ls_number_reflns         26476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4321
_refine_ls_R_factor_gt           0.1100
_refine_ls_shift/su_max          3.4287
_refine_ls_shift/su_mean         0.1502
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                3235
_reflns_number_total             26476
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5ce00520e2.cif
_cod_data_source_block           I
_cod_original_cell_volume        15556.47
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7250767
_diffrn_reflns_av_suneti_over_neti 0.2242