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_7135365
_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(3-Amino-5-methyl-1,2,4-triazolato)2(CO3)
_chemical_formula_sum            'C7 H10 N8 O3 Zn2'
_chemical_formula_weight         384.97
_chemical_name_common
'Zinc 3-Amino-5-methyl-1,2,4-triazolato carbonate'
_chemical_name_systematic
'Zinc 3-Amino-5-methyl-1,2,4-triazolato 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                 108.7290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5097(3)
_cell_length_b                   8.9985(2)
_cell_length_c                   9.9050(2)
_cell_measurement_temperature    273(2)
_cell_volume                     1478.00(5)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.319
_diffrn_reflns_theta_min         5.335
_exptl_absorpt_coefficient_mu    4.198
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       rod
_exptl_crystal_F_000             768
_exptl_crystal_recrystallization_method Solvothermal
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1466
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0962P)^2^+5.8518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1431
_reflns_number_total             1466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05467b2.cif
_cod_data_source_block           SMOF572_240826_4_3rd_a
_cod_depositor_comments
'Adding full bibliography for 7135364--7135365.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7135365
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              35143