#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:50:42 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134161
loop_
_publ_author_name
'Guo, Jian'
'Nie, Chenyang'
'Li, Shitai'
'Yan, Nana'
'Guo, Peng'
'Liu, Zhongmin'
_publ_section_title
;
 Revealing the CO₂ adsorption blocking mechanism in flexible
 low-silica small-pore zeolites via 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.3647(9) 0.6353(9) 0.750000 0.029(3) Uani 0.6375 2 d S TU P . .
Si2 Si 0.1401(9) 0.4375(9) 0.3949(7) 0.028(2) Uani 0.6375 1 d . U P . .
Si3 Si 0.4396(10) 0.4396(10) 0.500000 0.031(3) Uani 0.6375 2 d S TU P . .
Al1 Al 0.3647(9) 0.6353(9) 0.750000 0.029(3) Uani 0.3625 2 d S TU P . .
Al2 Al 0.1401(9) 0.4375(9) 0.3949(7) 0.028(2) Uani 0.3625 1 d . U P . .
Al3 Al 0.4396(10) 0.4396(10) 0.500000 0.031(3) Uani 0.3625 2 d S TU P . .
O1 O 0.4441(16) 0.5841(14) 0.5971(12) 0.044(4) Uani 1 1 d . U . . .
O2 O 0.1992(13) 0.5981(16) 0.7488(14) 0.048(4) Uani 1 1 d . U . . .
O3 O 0.0718(15) 0.5805(13) 0.4693(12) 0.045(4) Uani 1 1 d . U . . .
O4 O 0.3087(17) 0.4419(18) 0.3823(14) 0.056(4) Uani 1 1 d . U . . .
Na1 Na -0.018(11) 0.701(9) 0.286(5) 0.38(5) Uani 0.716(17) 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 O2 115.3(13) 8_666 . ?
O2 Si1 O1 112.5(7) 8_666 8_666 ?
O2 Si1 O1 101.3(6) . 8_666 ?
O2 Si1 O1 101.3(6) 8_666 . ?
O2 Si1 O1 112.5(7) . . ?
O1 Si1 O1 114.4(12) 8_666 . ?
O4 Si2 O2 107.6(9) . 4_454 ?
O4 Si2 O3 113.6(8) . . ?
O2 Si2 O3 109.7(8) 4_454 . ?
O4 Si2 O3 106.2(8) . 4_454 ?
O2 Si2 O3 113.5(8) 4_454 4_454 ?
O3 Si2 O3 106.5(9) . 4_454 ?
O1 Si3 O1 103.6(12) . 7_556 ?
O1 Si3 O4 108.2(7) . 7_556 ?
O1 Si3 O4 110.3(8) 7_556 7_556 ?
O1 Si3 O4 110.3(8) . . ?
O1 Si3 O4 108.2(7) 7_556 . ?
O4 Si3 O4 115.5(13) 7_556 . ?
Si3 O1 Si1 133.0(10) . . ?
Si3 O1 Na1 118.0(18) . 6_565 ?
Si1 O1 Na1 103(2) . 6_565 ?
Si1 O2 Si2 136.4(10) . 3 ?
Si2 O3 Si2 132.8(9) . 3 ?
Si2 O3 Na1 107.3(19) . . ?
Si2 O3 Na1 119.9(19) 3 . ?
Si2 O4 Si3 136.1(9) . . ?
O3 Na1 O1 152(5) . 6_465 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.630(15) 8_666 ?
Si1 O2 1.630(15) . ?
Si1 O1 1.638(14) 8_666 ?
Si1 O1 1.638(14) . ?
Si2 O4 1.625(18) . ?
Si2 O2 1.657(14) 4_454 ?
Si2 O3 1.662(15) . ?
Si2 O3 1.669(12) 4_454 ?
Si3 O1 1.637(14) . ?
Si3 O1 1.637(14) 7_556 ?
Si3 O4 1.639(15) 7_556 ?
Si3 O4 1.639(15) . ?
O1 Na1 2.41(6) 6_565 ?
O3 Na1 2.18(4) . ?
