Revealing the CO<sub>2</sub> adsorption blocking mechanism in flexible low-silica small-pore zeolites <i>via</i> three-dimensional electron diffraction.
Guo, Jian; Nie, Chenyang; Li, Shitai; Yan, Nana; Guo, Peng; Liu, Zhongmin; Chemical communications (Cambridge, England) 61 (2025) 2568–2571; doi:10.1039/d4cc06791f

data_7134161
_publ_section_title
;
 Revealing the CO<sub>2</sub> adsorption blocking mechanism in flexible
 low-silica small-pore zeolites <i>via</i> three-dimensional electron
 diffraction.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2568
_journal_page_last               2571
_journal_paper_doi               10.1039/d4cc06791f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'Al5.80 O32 Si10.20, 5.728(Na)'
_chemical_formula_sum            'Al5.8 Na5.73 O32 Si10.2'
_chemical_formula_weight         1086.69
_chemical_name_systematic        DH-Na-GIS
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-28 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.6120(14)
_cell_length_b                   9.6120(14)
_cell_length_c                   8.9150(18)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.9
_cell_measurement_theta_min      43
_cell_volume                     823.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'JEOL 2100 Plus'
_diffrn_radiation_type           electronc
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1629
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3037
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        0.856
_diffrn_reflns_theta_max         0.856
_diffrn_reflns_theta_min         0.110
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_description       block
_exptl_crystal_F_000             201
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       2127(51)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         729
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1292
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3246
_refine_ls_wR_factor_ref         0.3554
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                432
_reflns_number_total             729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06791f2.cif
_cod_data_source_block           30
_cod_depositor_comments
'Adding full bibliography for 7134160--7134163.cif.'
_cod_original_cell_volume        823.7(3)
_cod_original_formula_sum        'Al5.80 Na5.73 O32 Si10.20'
_cod_database_code               7134161
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              66130