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_7249882
_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         '1(C21 H20 Br2 O4)'
_chemical_formula_sum            'C21 H20 Br2 O4'
_chemical_formula_weight         496.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-09
_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                90
_cell_angle_beta                 96.6710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.8681(4)
_cell_length_b                   9.3502(2)
_cell_length_c                   33.4362(5)
_cell_measurement_reflns_used    13165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.2160
_cell_measurement_theta_min      3.7730
_cell_volume                     8343.0(3)
_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    'SHELXT  (Sheldrick, 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 0.982
_diffrn_measured_fraction_theta_max 0.976
_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    -53.00  21.00   0.50    0.34    --  -41.86  32.00 -30.00  148
  2  \w    -51.00  -2.00   0.50    0.34    --  -41.86  33.00 -97.00   98
  3  \w    -63.00 -32.00   0.50    1.38    --  -94.76 117.00-150.00   62
  4  \w    -54.00 -26.00   0.50    0.34    --  -41.86 138.00-120.00   56
  5  \w    -94.00 -63.00   0.50    0.34    --  -41.86 138.00-120.00   62
  6  \w   -108.00 -76.00   0.50    1.38    --  -94.76  33.00 -97.00   64
  7  \w   -125.00-100.00   0.50    1.38    --  -94.76 -33.00-120.00   50
  8  \w   -154.00 -75.00   0.50    1.38    --  -94.76-117.00-180.00  158
  9  \w   -160.00-130.00   0.50    1.38    --  -94.76 -33.00-120.00   60
 10  \w     25.00  78.00   0.50    0.34    --   43.42  77.00   0.00  106
 11  \w     83.00 109.00   0.50    0.34    --   43.42  77.00   0.00   52
 12  \w     26.00 111.00   0.50    1.38    --   96.32 -25.00 -30.00  170
 13  \w     64.00  97.00   0.50    1.38    --   96.32 -33.00 -60.00   66
 14  \w     83.00 141.00   0.50    1.38    --   96.32  33.00 -97.00  116
 15  \w     41.00 108.00   0.50    1.38    --   96.32-117.00   0.00  134
 16  \w     64.00  89.00   0.50    1.38    --   96.32-117.00  30.00   50
 17  \w     33.00 107.00   0.50    1.38    --   96.32 -33.00 104.00  148
 18  \w     82.00 113.00   0.50    1.38    --   96.32-117.00 150.00   62
 19  \w     43.00  69.00   0.50    1.38    --   96.32-117.00 150.00   52
 20  \w     29.00 117.00   0.50    1.38    --   96.32 -59.00 120.00  176
 21  \w      3.00  29.00   0.50    0.34    --   43.42 -33.00 104.00   52
 22  \w    -23.00  25.00   0.50    0.34    --  -41.86  43.00 150.00   96
 23  \w    -63.00 -27.00   0.50    0.34    --  -41.86 -77.00  60.00   72
 24  \w    -55.00 -29.00   0.50    0.34    --  -41.86 -33.00 104.00   52
 25  \w     33.00  59.00   0.50    0.34    --   43.42  33.00 -97.00   52
 26  \w     27.00 109.00   0.50    1.38    --   96.32 -17.00-120.00  164
 27  \w   -108.00 -83.00   0.50    0.34    --  -41.86 -77.00  60.00   50
 28  \w   -146.00 -94.00   0.50    1.38    --  -94.76 -33.00 104.00  104
 29  \w    -79.00 -54.00   0.50    0.34    --  -41.86 -32.00 150.00   50
 30  \w   -115.00 -31.00   0.50    1.38    --  -94.76  59.00  90.00  168
 31  \w     84.00 109.00   0.50    0.34    --   43.42 138.00 120.00   50
;
_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      -0.0510340000
_diffrn_orient_matrix_UB_12      0.0708375000
_diffrn_orient_matrix_UB_13      -0.0132751000
_diffrn_orient_matrix_UB_21      -0.0112705000
_diffrn_orient_matrix_UB_22      0.0032715000
_diffrn_orient_matrix_UB_23      0.0441395000
_diffrn_orient_matrix_UB_31      0.0245601000
_diffrn_orient_matrix_UB_32      0.1486120000
_diffrn_orient_matrix_UB_33      0.0053553000
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21059
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.307
_diffrn_reflns_theta_min         4.002
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14255
_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 white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       prism
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0745P)^2^+16.0457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6598
_reflns_number_total             7479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00044k2.cif
_cod_data_source_block           f2-br
_cod_depositor_comments
'Adding full bibliography for 7249882--7249885.cif.'
_cod_database_code               7249882
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.628
_shelx_estimated_absorpt_t_min   0.514
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 C(H,H,H) groups
2. Rigid bond restraints
 C12A, C13A, C8A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C10A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(Br2A)=Sof(Br1A)=Sof(Br3A)=Sof(Br4A)=Sof(C12A)=Sof(C11A)=Sof(H11A)=
 Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(C8A)=Sof(C13A)=Sof(H13A)=Sof(O1A\)=1-FVAR(1)
 Sof(Br1)=Sof(Br2)=Sof(Br3)=Sof(Br4)=Sof(C12)=Sof(C11)=Sof(H11)=Sof(C10)=
 Sof(H10)=Sof(C9)=Sof(C8)=Sof(C13)=Sof(H13)=Sof(O1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C35(H35A,
 H35B), C36(H36A,H36B), C39(H39A,H39B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C11(H11), C10(H10), C13(H13), C23(H23), C25(H25),
 C26(H26), C31(H31), C32(H32), C34(H34), C11A(H11A), C10A(H10A), C13A(H13A)
5.c Fitted hexagon refined as free rotating group:
 C12A(C11A,C10A,C9A,C8A,C13A)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C38(H38A,H38B,H38C), C42(H42A,H42B,
 H42C)
;
_shelx_res_checksum              90133
_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 4.551
_oxdiff_exptl_absorpt_empirical_full_min 0.565