Inter-cluster-linker-absence-enabled sub-Ångstrom pore modulation in a metal–organic framework for multi-scenario CO2 capture
Wang, Jia-Wen; Fan, Shu-Cong; Yuan, Wenyu; Wang, Ying; Zhai, Quan-Guo; Chemical Science 16 (2025) 11447–11455; doi:10.1039/D5SC02144H

data_1574641
_publ_section_title
;
 Inter-cluster-linker-absence-enabled sub-\%Angstrom pore modulation in a
 metal--organic framework for multi-scenario CO2 capture
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              11447
_journal_page_last               11455
_journal_paper_doi               10.1039/D5SC02144H
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C9 H9 Cd5 N36, 4(N0.25 O0.75), 7(H2 O)'
_chemical_formula_sum            'C9 H23 Cd5 N37 O10'
_chemical_formula_weight         1371.64
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-13 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.0990(3)
_cell_length_b                   13.0990(3)
_cell_length_c                   13.4160(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      26.331
_cell_measurement_theta_min      2.351
_cell_volume                     1993.56(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15931
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_min         2.351
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0976 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.7854.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.116
_refine_diff_density_min         -4.005
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         712
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+118.8737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.1903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                712
_reflns_number_total             712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02144h2.cif
_cod_data_source_block           SNNU-98-Cd
_cod_depositor_comments          'Adding full bibliography for 1574641.cif.'
_cod_original_cell_volume        1993.56(11)
_cod_database_code               1574641
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Shared sites
{C1, N3}
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) = Uanis(N3)
4. Others
 Fixed Sof: C1(0.5) H1(0.5) N3(0.5) O2(0.083333) H2A(0.166667)
 Fixed U13: Cd1(0)
 Fixed U23: Cd1(0)
 Fixed X: Cd1(0.33333)
 Fixed Y: Cd1(0.66667)
5.a Riding coordinates:
 O3(H3), O2(H2A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              11772
_shelx_fab_checksum              78964
_olex2_submission_special_instructions 'No special instructions were received'