The gas-selective Zn-MOF exhibits selective sensing of Fe3+ ions by doping with Tb3+
Wang, Zhi Gang; Ding, Tao; Fei, Jie; Dalton Transactions  (2023) –; doi:10.1039/D3DT02721J

data_7713956
_publ_section_title
;
 The gas-selective Zn-MOF exhibits selective sensing of Fe3+ ions by
 doping with Tb3+
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02721J
_journal_year                    2023
_chemical_formula_sum            'C23 H14 N6 O8 Tb0.07 Zn1.93'
_chemical_formula_weight         639.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-20 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.1190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4369(8)
_cell_length_b                   19.0618(8)
_cell_length_c                   14.3162(6)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      52.93
_cell_measurement_theta_min      3.32
_cell_volume                     4064.3(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22502
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.021
_diffrn_reflns_theta_max         53.021
_diffrn_reflns_theta_min         3.325
_exptl_absorpt_coefficient_mu    1.172
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0524
_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^)+(0.1005P)^2^+9.3173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3268
_reflns_number_total             3705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02721j2.cif
_cod_data_source_block           znz7371_0m_a_sq
_cod_original_cell_volume        4064.2(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7713956
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              15534
_shelx_fab_checksum              79234