A triazolate-based MOF with amino-induced triazolate reorientation enabling pore-size regulation for CO2/CH4 separation
Bu, Qiyi; Zhang, Yushu; Wang, Li; Liu, Jiaqi; Wang, Yong; Li, Jinping; CrystEngComm 28 (2026) 1485–1488; doi:10.1039/D5CE01209K

data_7251491
_publ_section_title
;
 A triazolate-based MOF with amino-induced triazolate reorientation
 enabling pore-size regulation for CO2/CH4 separation
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1485
_journal_page_last               1488
_journal_paper_doi               10.1039/D5CE01209K
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C12 H11 N9 O4 Zn2'
_chemical_formula_sum            'C12 H11 N9 O4 Zn2'
_chemical_formula_weight         476.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-12-18 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8268(8)
_cell_length_b                   12.8268(8)
_cell_length_c                   25.8853(19)
_cell_measurement_reflns_used    4855
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.346
_cell_measurement_theta_min      3.846
_cell_volume                     4258.8(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8462
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.340
_diffrn_reflns_theta_min         3.846
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.088
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.6465.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+6.1635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1736
_reflns_number_total             1999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01209k2.cif
_cod_data_source_block           IPA-NH2
_cod_depositor_comments          'Adding full bibliography for 7251491.cif.'
_cod_original_cell_volume        4258.8(6)
_cod_database_code               7251491
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.622
_shelx_estimated_absorpt_t_min   0.550
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N1-H1B = N1-H1A
 0.88 with sigma of 0.02
 H5A-N5 = N5-H5B
 0.88 with sigma of 0.02
 H5A-H5B
 1.524 with sigma of 0.04
3. Others
 Fixed Sof: H5B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              71746
_shelx_fab_checksum              55851
_olex2_submission_special_instructions 'No special instructions were received'