A luminescent coordination polymer constructed from a fluorene-based bifunctional ligand for the selective detection of tetracyclines and 2,4,6-trinitrophenol
Wu, Guiling; Dong, Chuanzong; Liu, Pinzhen; Zheng, Chunyang; CrystEngComm 27 (2025) 1560–1567; doi:10.1039/D5CE00044K

data_7249885
_publ_section_title
;
 A luminescent coordination polymer constructed from a fluorene-based
 bifunctional ligand for the selective detection of tetracyclines and
 2,4,6-trinitrophenol
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1560
_journal_page_last               1567
_journal_paper_doi               10.1039/D5CE00044K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C33 H24 N4 O4 Pb, H2 O'
_chemical_formula_sum            'C33 H26 N4 O5 Pb'
_chemical_formula_weight         765.77
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-01-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                72.283(2)
_cell_angle_beta                 76.741(2)
_cell_angle_gamma                65.449(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2015(15)
_cell_length_b                   11.4714(16)
_cell_length_c                   12.5314(17)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.25
_cell_volume                     1385.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.992
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13551
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.009
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.141
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4847
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0392P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3742
_reflns_number_total             4847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00044k2.cif
_cod_data_source_block           pb2
_cod_depositor_comments
'Adding full bibliography for 7249882--7249885.cif.'
_cod_database_code               7249885
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.404
_shelx_estimated_absorpt_t_min   0.373
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O2 \\sim O2A \\sim O1 \\sim O1A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O3 \\sim O4 \\sim O4A \\sim O3A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O4A)=Sof(O3A)=1-FVAR(1)
 Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O2A)=Sof(O1A)=1-FVAR(2)
 Sof(O1)=Sof(O2)=FVAR(2)
4.a Riding coordinates:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
;
_shelx_res_checksum              90321
_olex2_submission_special_instructions 'No special instructions were received'