Construction of a terbium-based metal–organic framework for specific detection of MnO4− in aqueous media
Weng, Guang-Ju; Cheng, Kang-Min; Wu, Jia-Qi; Li, Wei; Lu, Jian-Mei; Shao, Li-Xiong; New Journal of Chemistry 48 (2024) 3588–3593; doi:10.1039/D3NJ05649J

data_7062981
_publ_section_title
;
 Construction of a terbium-based metal--organic framework for specific
 detection of MnO4&#x2212; in aqueous media
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3588
_journal_page_last               3593
_journal_paper_doi               10.1039/D3NJ05649J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C34 H23 O10 Tb'
_chemical_formula_weight         750.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.870(6)
_cell_angle_beta                 102.724(6)
_cell_angle_gamma                97.703(6)
_cell_formula_units_Z            2
_cell_length_a                   10.629(4)
_cell_length_b                   10.842(4)
_cell_length_c                   17.852(6)
_cell_measurement_reflns_used    5763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.38
_cell_volume                     1970.1(12)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2018) and DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2018) and and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18891
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.990
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2014)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+2.3068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6814
_reflns_number_total             7620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05649j2.cif
_cod_data_source_block           p_sqd
_cod_depositor_comments          'Adding full bibliography for 7062981.cif.'
_cod_original_cell_volume        1970.2(11)
_cod_database_code               7062981
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.733
_shelx_res_checksum              4311