Understanding the potential of a new zinc-triazolato-carbonate metal-organic framework for humid CO<sub>2</sub> capture processes.
Song, Ping; Wilkins, Nicholas Stiles; Taheri-Qazvini, Omid; Adeleke, Adebayo A.; Moghaddam, Alireza Lotfollahzade; Amirani, Morteza Chehel; Srinivasan, Karthik; Masoumifard, Nima; Ramanathan, Vaidhyanathan; Chemical communications (Cambridge, England) 62 (2026) 5523–5526; doi:10.1039/d5cc05467b

data_7135364
_publ_section_title
;
 Understanding the potential of a new zinc-triazolato-carbonate
 metal-organic framework for humid CO<sub>2</sub> capture processes.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5523
_journal_page_last               5526
_journal_paper_doi               10.1039/d5cc05467b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         Zn2(DAtz)2(CO3)
_chemical_formula_sum            'C H N O Zn'
_chemical_formula_weight         108.40
_chemical_name_common            'Zinc diaminotriazolato carbonate'
_chemical_name_systematic        Zinc-diaminotriazolato-carbonate
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-09-20 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.755(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.5131(16)
_cell_length_b                   8.7986(7)
_cell_length_c                   9.6977(7)
_cell_measurement_temperature    102(2)
_cell_volume                     1438.2(2)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2427
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.219
_diffrn_reflns_theta_min         5.248
_exptl_absorpt_coefficient_mu    7.629
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       rod
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1321
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0665
_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^)+37.6515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1211
_reflns_number_total             1321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05467b2.cif
_cod_data_source_block           SMOF_537_10_2ndxtal_b
_cod_depositor_comments
'Adding full bibliography for 7135364--7135365.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7135364
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              3053