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_7134162
_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, 7.18(K0.50), 0.54(K)'
_chemical_formula_sum            'Al5.8 K5.72 O32 Si10.2'
_chemical_formula_weight         1178.5914
_chemical_name_systematic        DH-K-PHI
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-20 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.20(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.2500(16)
_cell_length_b                   13.453(3)
_cell_length_c                   8.3050(17)
_cell_measurement_reflns_used    3408
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37
_cell_measurement_theta_min      6.9
_cell_volume                     875.6(3)
_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_max 0.733
_diffrn_measurement_device_type  'JEOL 2100 Plus'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.733
_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3114
_diffrn_reflns_point_group_measured_fraction_full 0.733
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_theta_full        0.856
_diffrn_reflns_theta_max         0.856
_diffrn_reflns_theta_min         0.091
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.23502
_exptl_crystal_description       prism
_exptl_crystal_F_000             236
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       2435(25)
_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   1.687
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1185
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.687
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1655
_refine_ls_shift/su_max          0.196
_refine_ls_shift/su_mean         0.002
_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          0.4490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                810
_reflns_number_total             1185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06791f2.cif
_cod_data_source_block           29
_cod_depositor_comments
'Adding full bibliography for 7134160--7134163.cif.'
_cod_original_cell_volume        875.7(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7134162
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13867