Correlation between coordination environments and sorption selectivity to <sup>99</sup>TcO<sub>4</sub><sup>-</sup> in two-dimensional metal-organic frameworks.
Sheng, Daopeng; Zhai, Fuwan; Li, Baoyu; Guo, Chenglong; Hou, Minglei; Jin, Yusheng; Zhang, Yugang; Zhang, Mingxing; Shen, Nannan; Diwu, Juan; Li, Jie; Wang, Shuao; Chemical communications (Cambridge, England) 61 (2025) 16082–16085; doi:10.1039/d5cc03326h

data_7135221
_publ_section_title
;
 Correlation between coordination environments and sorption selectivity to
 <sup>99</sup>TcO<sub>4</sub><sup>-</sup> in two-dimensional metal-organic
 frameworks.
;
_journal_issue                   82
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              16082
_journal_page_last               16085
_journal_paper_doi               10.1039/d5cc03326h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C33 H24 N6 Ni O3'
_chemical_formula_weight         611.29
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-10 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.4326(5)
_cell_length_b                   18.4326(5)
_cell_length_c                   19.6463(12)
_cell_measurement_reflns_used    2960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.413
_cell_volume                     5780.8(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             1896
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.922
_exptl_transmission_factor_min   0.898
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0833
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1466
_reflns_number_total             2631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03326h2.cif
_cod_data_source_block           a_a_sq
_cod_original_cell_volume        5780.8(5)
_cod_database_code               7135221
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              3189
_shelx_hkl_checksum              48828
_shelx_fab_checksum              77467