A Cd-based complex as a multifunctional fluorescent probe for the detection of Fe3+, ceftriaxone sodium (CRO) and l-aspartic acid (l-Asp)
Song, Jian-Fei; Chen, Jia-Li; Guo, Gui-Quan; Zhu, Hong-Yan; Zhou, Si-Ying; Zheng, Xin-Rong; Zhang, Xiu-Qing; CrystEngComm 27 (2025) 3537–3544; doi:10.1039/D4CE01235F

data_7250291
_publ_section_title
;
 A Cd-based complex as a multifunctional fluorescent probe for the
 detection of Fe3+, ceftriaxone sodium (CRO) and l-aspartic acid (l-Asp)
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3537
_journal_page_last               3544
_journal_paper_doi               10.1039/D4CE01235F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C48 H34 Br4 Cd2 N6 O12'
_chemical_formula_sum            'C49 H34 Br4 Cd2 N6 O11'
_chemical_formula_weight         1427.26
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lpmsq
_audit_creation_date             2024-09-20
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.6730(10)
_cell_angle_beta                 94.8020(10)
_cell_angle_gamma                90.3810(10)
_cell_formula_units_Z            2
_cell_length_a                   10.88120(10)
_cell_length_b                   12.43520(10)
_cell_length_c                   20.2017(2)
_cell_measurement_reflns_used    18376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4260
_cell_measurement_theta_min      2.2050
_cell_volume                     2705.07(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_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     28.00  94.00   0.50    0.05    --   46.87  75.00 127.00  132
  2  \w     86.00 176.00   0.50    0.12    --  108.56  75.00 127.00  180
  3  \w    120.00 178.00   0.50    0.12    --  108.56  15.00 120.00  116
  4  \w     98.00 178.00   0.50    0.12    --  108.56  30.00  90.00  160
  5  \w     91.00 177.00   0.50    0.12    --  108.56  15.00  60.00  172
  6  \w     88.00 150.00   0.50    0.12    --  108.56  77.00-180.00  124
  7  \w    -70.00   9.00   0.50    0.05    --  -46.87  75.00 127.00  158
  8  \w    -51.00 -23.00   0.50    0.12    --  -88.50  61.00 120.00   56
  9  \w    -84.00 -20.00   0.50    0.12    --  -88.50  75.00 127.00  128
 10  \w    -51.00 -23.00   0.50    0.12    --  -88.50  45.00   0.00   56
 11  \w    -51.00 -16.00   0.50    0.12    --  -88.50  45.00 -30.00   70
 12  \w    -48.00 -18.00   0.50    0.12    --  -88.50  45.00 -60.00   60
 13  \w    -50.00 -17.00   0.50    0.12    --  -88.50  45.00 -90.00   66
 14  \w    -46.00 -20.00   0.50    0.12    --  -88.50  45.00-150.00   52
 15  \w    -28.00  25.00   0.50    0.05    --   46.87 -19.00 120.00  106
 16  \w     10.00  52.00   0.50    0.05    --   46.87 -75.00  -0.00   84
 17  \w    -24.00  26.00   0.50    0.05    --   46.87 -19.00   0.00  100
 18  \w    -15.00  26.00   0.50    0.05    --   46.87 -19.00-120.00   82
 19  \w     42.00  95.00   0.50    0.12    --  108.56 -94.00 -60.00  106
 20  \w     61.00  90.00   0.50    0.05    --   46.87-125.00-120.00   58
 21  \w     36.00 109.00   0.50    0.12    --  108.56-125.00-150.00  146
 22  \w     77.00 124.00   0.50    0.12    --  108.56-141.00 -68.67   94
 23  \w     38.00 111.00   0.50    0.12    --  108.56-125.00 -60.00  146
 24  \w     37.00 108.00   0.50    0.12    --  108.56-116.00   3.51  142
 25  \w     53.00 110.00   0.50    0.12    --  108.56-125.00  60.00  114
 26  \w     40.00  87.00   0.50    0.12    --  108.56-125.00  90.00   94
 27  \w     83.00 109.00   0.50    0.12    --  108.56-112.00  84.20   52
 28  \w     37.00  96.00   0.50    0.12    --  108.56 -94.00  90.00  118
 29  \w     70.00 116.00   0.50    0.12    --  108.56-134.00 175.46   92
 30  \w     36.00 108.00   0.50    0.12    --  108.56-107.00 159.29  144
 31  \w     52.00  78.00   0.50    0.12    --  108.56 -94.00 -90.00   52
 32  \w     39.00  65.00   0.50    0.12    --  108.56 -61.00-120.00   52
 33  \w     41.00  71.00   0.50    0.12    --  108.56 -61.00-180.00   60
 34  \w     43.00  68.00   0.50    0.12    --  108.56 -75.00  -0.00   50
 35  \w   -118.00 -73.00   0.50    0.12    --  -88.50 -15.00-180.00   90
 36  \w    -85.00 -43.00   0.50    0.12    --  -88.50 125.00-180.00   84
 37  \w   -145.00-119.00   0.50    0.12    --  -88.50 -15.00-180.00   52
 38  \w   -105.00 -24.00   0.50    0.05    --  -46.87 -75.00  -0.00  162
 39  \w   -115.00 -65.00   0.50    0.12    --  -88.50 -75.00  -0.00  100
 40  \w   -149.00 -84.00   0.50    0.12    --  -88.50 -94.00  60.00  130
 41  \w   -119.00 -74.00   0.50    0.05    --  -46.87-125.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0844453000
_diffrn_orient_matrix_UB_12      -0.0900737000
_diffrn_orient_matrix_UB_13      -0.0280480000
_diffrn_orient_matrix_UB_21      0.0267298000
_diffrn_orient_matrix_UB_22      0.0664156000
_diffrn_orient_matrix_UB_23      -0.0571319000
_diffrn_orient_matrix_UB_31      0.1111144000
_diffrn_orient_matrix_UB_32      0.0551187000
_diffrn_orient_matrix_UB_33      0.0434426000
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.215
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.372
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0592
_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^)+(0.1048P)^2^+3.1110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9617
_reflns_number_total             10970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01235f2.cif
_cod_data_source_block           20201028-hfp-lhf-zxq-5-cd
_cod_depositor_comments          'Adding full bibliography for 7250291.cif.'
_cod_database_code               7250291
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.578
_shelx_estimated_absorpt_t_min   0.426
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C1(H1), C4(H4), C6(H6a), C8(H8), C9(H9), C11(H11), C12(H12a),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C38(H38), C39(H39), C41(H41), C46(H46), C47(H47), C49(H49)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9a), O12(H12)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              45512
_shelx_fab_checksum              81314
_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 2.234
_oxdiff_exptl_absorpt_empirical_full_min 0.560