Luminescent lanthanide complexes based on 4,5-di(3,5-dicarboxylphenoxy)phthalic acid as enhanced fluorescence probes for highly selective detection of lead(II) ions in water.
Wei, Wenwen; Wang, Ai; Lu, Liping; Yuan, Caixia; Feng, Sisi; Englert, Ulli; Ma, Shengqian; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3825–3835; doi:10.1039/d3dt04118b

data_7715063
_publ_section_title
;
 Luminescent lanthanide complexes based on
 4,5-di(3,5-dicarboxylphenoxy)phthalic acid as enhanced fluorescence
 probes for highly selective detection of lead(II) ions in water.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3825
_journal_page_last               3835
_journal_paper_doi               10.1039/d3dt04118b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H20 Nd2 O20, 4.58(H2 O)'
_chemical_formula_sum            'C24 H29.23 Nd2 O24.6'
_chemical_formula_weight         999.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.016(4)
_cell_angle_gamma                90
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_cell_length_b                   14.3756(14)
_cell_length_c                   17.2215(16)
_cell_measurement_reflns_used    11577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.8
_cell_volume                     3113.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26205
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
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_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.554
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+19.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5142
_reflns_number_total             6744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04118b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715060--7715063.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H29.23 Nd2 O24.60'
_cod_database_code               7715063
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.685
_shelx_res_checksum              18531
_shelx_hkl_checksum              72894