Two flexible zinc–triazole–dicarboxylate frameworks: breathing behaviors for CO2 uptake and dye adsorption properties
Liang, Yu-Jie; Liu, Liu; Yao, Jun; Deng, Min; Xu, Quan-Qing; Zhu, Ai-Xin; Huang, Bo; CrystEngComm 25 (2023) 5174–5183; doi:10.1039/D3CE00787A

data_7247273
_publ_section_title
;
 Two flexible zinc--triazole--dicarboxylate frameworks: breathing
 behaviors for CO2 uptake and dye adsorption properties
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5174
_journal_page_last               5183
_journal_paper_doi               10.1039/D3CE00787A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C17 H21 N7 O7 S2 Zn2'
_chemical_formula_weight         630.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-07 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3634(4)
_cell_length_b                   13.3634(4)
_cell_length_c                   30.7634(9)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      77.43
_cell_measurement_theta_min      5.49
_cell_volume                     5493.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            67790
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.682
_diffrn_reflns_theta_min         5.494
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0603P)^2^+6.7314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2756
_reflns_number_total             2904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00787a2.cif
_cod_data_source_block           MOF-2
_cod_depositor_comments
'Adding full bibliography for 7247272--7247273.cif.'
_cod_original_cell_volume        5493.7(4)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               7247273
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.451
_exptl_absorpt_special_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8006.
The \l/2 correction factor is Not present.
;
_shelx_res_checksum              91225
_shelx_fab_checksum              46737