A stable Cd-MOF as a dual-responsive luminescent biosensor for determination of urinary diphenyl phosphate and hippuric acid as biomarkers for human triphenyl phosphate and toluene poisoning
Lei, Ming-Yuan; Ge, Fa-Yuan; Wu, Tingting; Duan, Xinde; Shi, Zhi-Qiang; Zheng, Hegen; Dalton Transactions  (2022) –; doi:10.1039/D2DT02141B

data_7711220
_publ_section_title
;
 A stable Cd-MOF as a dual-responsive luminescent biosensor for
 determination of urinary diphenyl phosphate and hippuric acid as
 biomarkers for human triphenyl phosphate and toluene poisoning
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02141B
_journal_year                    2022
_chemical_formula_sum            'C34 H26 Cd N6 O5'
_chemical_formula_weight         711.01
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-27 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
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_cell_angle_gamma                71.389(2)
_cell_formula_units_Z            2
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_cell_length_b                   11.3105(4)
_cell_length_c                   18.0656(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      3.73
_cell_measurement_theta_min      56.89
_cell_volume                     1887.33(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32888
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.124
_diffrn_reflns_theta_min         3.730
_exptl_absorpt_coefficient_mu    3.328
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+5.1658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1314
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_reflns_number_gt                6114
_reflns_number_total             7684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02141b2.cif
_cod_data_source_block           1
_cod_database_code               7711220
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              81830
_shelx_hkl_checksum              20132
_shelx_fab_checksum              35009