Preferential CO<sub>2</sub> adsorption by an ultra-microporous zinc-aminotriazolato-acetate MOF.
Singh, Piyush; Singh, Himan Dev; Menon, Abhijith Hari; Vaidhyanathan, Ramanathan; Chemical communications (Cambridge, England) 59 (2023) 5559–5562; doi:10.1039/d3cc01157g

data_7131526
_publ_section_title
;
 Preferential CO<sub>2</sub> adsorption by an ultra-microporous
 zinc-aminotriazolato-acetate MOF.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5559
_journal_page_last               5562
_journal_paper_doi               10.1039/d3cc01157g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         Zn2(CH3COO)(C2N4H4)2.(OH-)(H2O)x
_chemical_formula_sum            'C6 H9 N8 O3 Zn2'
_chemical_formula_weight         371.95
_chemical_name_systematic        'Zinc Aminotriazolato Acetate Hydroxide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7110(9)
_cell_length_b                   16.1290(15)
_cell_length_c                   9.7091(9)
_cell_measurement_reflns_used    21890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.10
_cell_measurement_theta_min      5.31
_cell_volume                     1520.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_measurement_method       APEXII
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.102
_diffrn_reflns_theta_min         5.317
_exptl_absorpt_coefficient_mu    4.056
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0982P)^2^+8.1062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1341
_reflns_number_total             1463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01157g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7131526.cif.'
_cod_database_code               7131526
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.498
_shelx_res_checksum              89536
_shelx_hkl_checksum              58492
_shelx_fab_checksum              86520