Thiadiazole-functionalized Pb(ii)-MOF for “turn-on” fluorescence selective sensing of Al3+
Zhang, Hangchuan; Guo, Jingpeng; Liu, Lin; Yu, Zhan; Wei, Na; CrystEngComm 27 (2025) 956–963; doi:10.1039/D4CE01233J

data_7249787
_publ_section_title
;
 Thiadiazole-functionalized Pb(ii)-MOF for &#x201C;turn-on&#x201D;
 fluorescence selective sensing of Al3+
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              956
_journal_page_last               963
_journal_paper_doi               10.1039/D4CE01233J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C23 H17 N3 O5 Pb S'
_chemical_formula_weight         654.65
_chemical_name_common            Pb-btdb
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-07 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.770(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.860(4)
_cell_length_b                   4.3787(12)
_cell_length_c                   35.140(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2128.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            13571
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    8.069
_exptl_absorpt_correction_T_max  0.2210
_exptl_absorpt_correction_T_min  0.1552
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                4020
_reflns_number_total             5002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce01233j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7249787.cif.'
_cod_original_cell_volume        2127.9(10)
_cod_database_code               7249787