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_7249883
_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 Cd N4 O4, 3(H2 O)'
_chemical_formula_sum            'C33 H30 Cd N4 O7'
_chemical_formula_weight         707.01
_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             2024-08-16
_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                110.330(2)
_cell_angle_beta                 91.122(2)
_cell_angle_gamma                104.670(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4955(3)
_cell_length_b                   12.1086(3)
_cell_length_c                   12.9827(3)
_cell_measurement_reflns_used    11041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9170
_cell_measurement_theta_min      3.6460
_cell_volume                     1627.74(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -23.00  61.00   0.50    0.20    --   43.99 -68.00 -53.00  168
  2  \w     24.00  56.00   0.50    0.20    --   43.99 -32.00 -60.00   64
  3  \w     39.00 117.00   0.50    0.20    --   96.32 -68.00 -53.00  156
  4  \w     62.00  88.00   0.50    0.20    --   96.32 -33.00-120.00   52
  5  \w     64.00 110.00   0.50    0.20    --   96.32 -96.00-150.00   92
  6  \w     79.00 105.00   0.50    0.20    --   96.32-117.00-150.00   52
  7  \w     43.00  69.00   0.50    0.20    --   96.32-117.00-150.00   52
  8  \w     28.00 127.00   0.50    0.20    --   96.32-145.00-180.00  198
  9  \w     35.00  84.00   0.50    0.20    --   96.32 -96.00 -60.00   98
 10  \w     30.00 109.00   0.50    0.20    --   96.32 -33.00 -60.00  158
 11  \w     30.00 113.00   0.50    0.20    --   96.32-117.00   0.00  166
 12  \w     52.00 117.00   0.50    0.20    --   96.32 -17.00  60.00  130
 13  \w     64.00 106.00   0.50    0.20    --   96.32 -96.00  90.00   84
 14  \w     31.00  81.00   0.50    0.20    --   96.32 -50.00  60.00  100
 15  \w     22.00  52.00   0.50    0.20    --   96.32 -96.00  90.00   60
 16  \w    -15.00  49.00   0.50    0.20    --   43.99 -32.00 120.00  128
 17  \w     20.00  46.00   0.50    0.20    --   43.99  68.00  80.00   52
 18  \w     51.00 110.00   0.50    0.20    --   43.99  68.00  80.00  118
 19  \w     80.00 161.00   0.50    0.20    --   96.32  68.00  80.00  162
 20  \w    114.00 142.00   0.50    0.20    --   96.32  77.00 120.00   56
 21  \w     86.00 111.00   0.50    0.20    --   96.32  77.00 120.00   50
 22  \w     78.00 158.00   0.50    0.20    --   96.32 117.00  30.00  160
 23  \w     84.00 163.00   0.50    0.20    --   96.32 117.00   0.00  158
 24  \w     77.00 159.00   0.50    0.20    --   96.32 117.00 -90.00  164
 25  \w     64.00 105.00   0.50    0.20    --   43.99 138.00-120.00   82
 26  \w    -28.00  -2.00   0.50    0.20    --  -42.11 104.00-150.00   52
 27  \w    -66.00 -41.00   0.50    0.20    --  -42.11 104.00-150.00   50
 28  \w    -69.00 -17.00   0.50    0.20    --  -42.11 138.00-180.00  104
 29  \w    -78.00 -53.00   0.50    0.20    --  -94.45 145.00-180.00   50
 30  \w   -117.00 -28.00   0.50    0.20    --  -94.45  77.00-150.00  178
 31  \w    -77.00 -21.00   0.50    0.20    --  -94.45  96.00 -90.00  112
 32  \w   -111.00 -85.00   0.50    0.20    --  -42.11 -21.00   0.00   52
 33  \w    -66.00 -33.00   0.50    0.20    --  -42.11 -21.00   0.00   66
 34  \w    -67.00 -38.00   0.50    0.20    --  -42.11 -68.00 -53.00   58
 35  \w    -18.00   7.00   0.50    0.20    --   43.99 -32.00 -60.00   50
 36  \w    -90.00 -65.00   0.50    0.20    --  -42.11-138.00-120.00   50
 37  \w   -106.00 -81.00   0.50    0.20    --  -42.11 -68.00 -53.00   50
 38  \w    -99.00 -73.00   0.50    0.20    --  -42.11 -32.00 -60.00   52
 39  \w   -115.00 -84.00   0.50    0.20    --  -94.45 -25.00-120.00   62
 40  \w   -143.00-117.00   0.50    0.20    --  -94.45 -25.00-120.00   52
 41  \w   -162.00-120.00   0.50    0.20    --  -94.45 -33.00-150.00   84
 42  \w   -140.00-115.00   0.50    0.20    --  -94.45 -68.00 -53.00   50
 43  \w   -132.00 -74.00   0.50    0.20    --  -94.45 -68.00   0.00  116
 44  \w   -160.00-108.00   0.50    0.20    --  -94.45 -96.00  30.00  104
 45  \w   -158.00 -81.00   0.50    0.20    --  -94.45 -96.00  60.00  154
 46  \w    -86.00 -61.00   0.50    0.20    --  -42.11-138.00 120.00   50
 47  \w     -3.00  23.00   0.50    0.20    --  -42.11  68.00  80.00   52
 48  \w    -51.00 -26.00   0.50    0.20    --  -42.11 138.00 120.00   50
 49  \w    -42.00  -7.00   0.50    0.20    --  -42.11  68.00  80.00   70
 50  \w    -96.00 -57.00   0.50    0.20    --  -42.11 138.00 120.00   78
 51  \w   -109.00 -75.00   0.50    0.20    --  -94.45  68.00  80.00   68
 52  \w   -104.00 -48.00   0.50    0.20    --  -94.45  96.00  60.00  112
 53  \w     28.00  54.00   0.50    0.20    --   43.99-104.00-180.00   52
 54  \w   -124.00 -89.00   0.50    0.20    --  -94.45 145.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0816093000
_diffrn_orient_matrix_UB_12      0.1098448000
_diffrn_orient_matrix_UB_13      0.0960223000
_diffrn_orient_matrix_UB_21      0.0684569000
_diffrn_orient_matrix_UB_22      -0.0849522000
_diffrn_orient_matrix_UB_23      0.0225495000
_diffrn_orient_matrix_UB_31      0.0901000000
_diffrn_orient_matrix_UB_32      0.0257084000
_diffrn_orient_matrix_UB_33      -0.0807057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15824
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0490
_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^)+(0.1068P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5459
_reflns_number_total             5916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00044k2.cif
_cod_data_source_block           cd1
_cod_depositor_comments
'Adding full bibliography for 7249882--7249885.cif.'
_cod_original_cell_volume        1627.74(7)
_cod_database_code               7249883
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.476
_shelx_estimated_absorpt_t_min   0.421
_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
Uanis(O3W) \\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O4W)
\\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3. Others
 Fixed Sof: O3W(0.5) H3WA(0.5) H3WB(0.5) O4W(0.5) H4WA(0.5) H4WB(0.5) O5W(0.5)
 H5WA(0.5) H5WB(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O2W(H2WA,H2WB)
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:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
;
_shelx_res_checksum              33310
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.590
_oxdiff_exptl_absorpt_empirical_full_min 0.439