A highly thermal and pH-stable fluorescence sensor for rapid detection of Hg2+, Fe3+, and tetracycline in aqueous solutions
Sun, Xuancheng; Li, Chaoxiong; Meng, Xianggao; Wang, Dunjia; Zheng, Chunyang; CrystEngComm 25 (2023) 4531–4538; doi:10.1039/D3CE00571B

data_7247024
_publ_section_title
;
 A highly thermal and pH-stable fluorescence sensor for rapid detection of
 Hg2+, Fe3+, and tetracycline in aqueous solutions
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4531
_journal_page_last               4538
_journal_paper_doi               10.1039/D3CE00571B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C27 H19 N5, C H4 O'
_chemical_formula_sum            'C28 H23 N5 O'
_chemical_formula_weight         445.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-02-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7843(2)
_cell_length_b                   34.8725(4)
_cell_length_c                   7.54963(9)
_cell_measurement_reflns_used    6446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1940
_cell_measurement_theta_min      3.5520
_cell_volume                     4682.15(9)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.986
_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     17.00  55.00   0.50    0.28    --   44.11  77.00   0.00   76
  2  \w     60.00 112.00   0.50    0.28    --   44.11  77.00   0.00  104
  3  \w     53.00  78.00   0.50    0.28    --   44.11  -9.00  95.00   50
  4  \w     29.00  98.00   0.50    1.10    --   96.32 -33.00 120.00  138
  5  \w     95.00 121.00   0.50    1.10    --   96.32-150.00 120.00   52
  6  \w     36.00  84.00   0.50    1.10    --   96.32-150.00 120.00   96
  7  \w     62.00  88.00   0.50    1.10    --   96.32-125.00  15.00   52
  8  \w     22.00  74.00   0.50    0.28    --   44.11-125.00  15.00  104
  9  \w     29.00 121.00   0.50    1.10    --   96.32 -68.00 -30.00  184
 10  \w     37.00 109.00   0.50    1.10    --   96.32   9.00 -90.00  144
 11  \w     16.00  41.00   0.50    0.28    --   44.11   9.00 -90.00   50
 12  \w      1.00  26.00   0.50    0.28    --  -42.24   9.00 -90.00   50
 13  \w    -27.00  17.00   0.50    0.28    --   44.11  -9.00  95.00   88
 14  \w     70.00 141.00   0.50    1.10    --   96.32 125.00  93.00  142
 15  \w     37.00  76.00   0.50    0.28    --   44.11-122.00 -76.00   78
 16  \w     40.00  65.00   0.50    0.28    --   44.11-146.00-151.00   50
 17  \w    -57.00 -32.00   0.50    0.28    --  -42.24   9.00 -90.00   50
 18  \w   -105.00 -79.00   0.50    0.28    --  -42.24-138.00   0.00   52
 19  \w   -114.00 -88.00   0.50    1.10    --  -94.45  -9.00  95.00   52
 20  \w   -101.00 -53.00   0.50    1.10    --  -94.45  33.00  90.00   96
 21  \w   -110.00 -70.00   0.50    1.10    --  -94.45 117.00 150.00   80
 22  \w   -104.00 -79.00   0.50    0.28    --  -42.24-150.00 120.00   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      0.0695287000
_diffrn_orient_matrix_UB_12      0.0258023000
_diffrn_orient_matrix_UB_13      0.0246034000
_diffrn_orient_matrix_UB_21      -0.0510051000
_diffrn_orient_matrix_UB_22      0.0357094000
_diffrn_orient_matrix_UB_23      0.0012113000
_diffrn_orient_matrix_UB_31      -0.0081395000
_diffrn_orient_matrix_UB_32      -0.0033517000
_diffrn_orient_matrix_UB_33      0.2025619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.697
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.336
_diffrn_reflns_theta_min         3.550
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42864
_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    1.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.00217(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0785P)^2^+0.8483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.290
_reflns_Friedel_fraction_full    0.344
_reflns_Friedel_fraction_max     0.339
_reflns_number_gt                2860
_reflns_number_total             2962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00571b2.cif
_cod_data_source_block           z1-chon
_cod_depositor_comments
'Adding full bibliography for 7247024--7247025.cif.'
_cod_original_cell_volume        4682.15(10)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7247024
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.884
_diffrn_oxdiff_digest_frames
;
0108a0a530f7dc18413548b1dfdbe4aef70003668ea
;
_diffrn_oxdiff_digest_hkl
;
01697b284dd6013dea64bd0f29bb0ce0a6c8d8
;
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C9(H9), C12(H12), C14(H14), C10(H10), C17(H17), C2(H2), C5(H5),
 C19(H19), C23(H23), C3(H3), C24(H24), C18(H18), C21(H21), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C28(H28A,H28B,H28C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              36797
_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 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.457