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_7134160
_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, 2.872(K2)'
_chemical_formula_sum            'Al5.8 K5.74 O32 Si10.2'
_chemical_formula_weight         1179.59
_chemical_melting_point          293
_chemical_name_systematic        DH-K-GIS
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-13 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                   9.7240(14)
_cell_length_b                   9.7240(14)
_cell_length_c                   9.4320(19)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.1
_cell_measurement_theta_min      59.9
_cell_volume                     891.9(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_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'JEOL 2100 Plus'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1953
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.897
_diffrn_reflns_theta_min         0.106
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_description       block
_exptl_crystal_F_000             211
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       1364(71)
_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   1.183
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         452
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_gt           0.1222
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.008
_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          0.3285
_refine_ls_wR_factor_ref         0.3714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                260
_reflns_number_total             452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06791f2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '293K' was changed to '293'
-- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134160--7134163.cif.
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Al5.80 K5.74 O32 Si10.20'
_cod_database_code               7134160
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              15642