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_7250768
_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            'Al0.6 K0.593 O4.04 Si1.4'
_chemical_formula_weight         143.32
_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
_audit_creation_date             2025-07-03T01:21
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2025-07-08 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            96
_cell_length_a                   24.88160(3)
_cell_length_b                   24.88160
_cell_length_c                   24.88160
_cell_volume                     15404.050(19)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_radiation_polarisn_ratio 0.0100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.35442
_exptl_crystal_density_diffrn    1.4832
_exptl_crystal_recrystallization_method
'hydrothermal synthesis and cations exchange'
_pd_block_id
2025-07-03T01:21|KY_ID22_Rietveld|PaillaudJean-Louis|ID22ESRF
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.00150
_pd_meas_2theta_range_max        52.04250
_pd_meas_2theta_range_min        0.00150
_pd_phase_name                   'KY dehydrated in situ ID22'
_pd_proc_2theta_range_inc        0.00150
_pd_proc_2theta_range_max        52.04140
_pd_proc_2theta_range_min        0.00040
_pd_proc_info_datetime           2025-07-03T01:21
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 28 terms:
    287.014, -15.121, 1638.293, -34066.007, 60450.601, 862609.607, 
    -2.337591944e6, -9.234318227e6, 3.0379324834e7, 5.2640963083e7, 
    -2.12454852296e8, -1.68194647958e8, 9.16960973054e8, 2.64549132652e8, 
    -2.600072050247e9, 3.8919788824e7, 4.989464348049e9, -1.060125947363e9, 
    -6.528608764419e9, 2.271887526564e9, 5.743664027614e9, -2.553746143705e9, 
    -3.252268195985e9, 1.676573806375e9, 1.071284837545e9, -6.09147110898e8, 
    -1.56074281908e8, 9.5048444853e7, 
  Background peak parameters: pos, int, sig, gam:
    4.867, 121635.969, 4856.144, 0.100, 
    13.476, 10614.374, 5071.508, 0.100, 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    85.657, -0.690, -4.013, 0.547, -0.901, 0.001, 

;
_pd_proc_ls_prof_R_factor        0.04360
_pd_proc_ls_prof_wR_expected     0.00989
_pd_proc_ls_prof_wR_factor       0.04029
_pd_proc_number_of_points        34695
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.146
_refine_ls_goodness_of_fit_all   4.074
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     22
_refine_ls_number_restraints     11
_refine_ls_R_Fsqd_factor         0.06627
_refine_ls_shift/su_max          0.0059
_refine_ls_shift/su_mean         0.0006
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.04029
_reflns_d_resolution_high        0.518
_reflns_d_resolution_low         14.365
_reflns_limit_h_max              48
_reflns_limit_h_min              1
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_total             2744
_cod_data_source_file            d5ce00520e2.cif
_cod_data_source_block           KY_ID22_Rietveld
_cod_original_cell_volume        15404.04(6)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7250768
_gsas_gsasii_version             5816
_refine_ls_r_f_factor            0.05735
_gsas_proc_ls_prof_r_b_factor    0.07876
_gsas_proc_ls_prof_wr_b_factor   0.09355