Three robust Cd(II) coordination polymers as bifunctional luminescent probes for efficient detection of pefloxacin and Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> in water.
Fan, Xiao-Fei; Fu, Lianshe; Cui, Guang-Hua; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5051–5063; doi:10.1039/d4dt00128a

data_7715136
_publ_section_title
;
 Three robust Cd(II) coordination polymers as bifunctional luminescent
 probes for efficient detection of pefloxacin and
 Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> in water.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5051
_journal_page_last               5063
_journal_paper_doi               10.1039/d4dt00128a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H19 Cd N5 O7'
_chemical_formula_sum            'C21 H19 Cd N5 O7'
_chemical_formula_weight         565.81
_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             2023-11-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-11-19 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                75.039(7)
_cell_angle_beta                 77.438(6)
_cell_angle_gamma                73.334(7)
_cell_formula_units_Z            2
_cell_length_a                   10.4997(7)
_cell_length_b                   11.0392(10)
_cell_length_c                   12.3432(9)
_cell_measurement_reflns_used    10919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.6110
_cell_measurement_theta_min      2.1700
_cell_volume                     1308.12(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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    -74.00 110.00   0.50   10.50    --   20.00  54.00  30.00  368
  2  \w    -74.00 110.00   0.50   10.50    --   20.00  54.00 -91.02  368
  3  \w    -74.00 110.00   0.50   10.50    --   20.00  54.00 150.28  368
  4  \w    -74.00 110.00   0.50   10.50    --   20.00  54.00 150.28  368
  5  \w    -74.00 110.00   0.50   10.50    --   20.00  54.00  90.00  368
  6  \w    -68.00 110.00   0.50   10.50    --   20.00  54.00   0.00  356
  7  \w    -74.00  63.00   0.50   10.50    --   20.00  54.00 -41.77  274
  8  \w     78.00 109.00   0.50   10.50    --   20.00  54.00 -41.77   62
  9  \w    -74.00  30.00   0.50   10.50    --   20.00  54.00  60.00  208
 10  \w     70.00  96.00   0.50   10.50    --   20.00  54.00  60.00   52
 11  \w    -72.00   0.00   0.50   10.50    --   20.00  54.00-127.77  144
 12  \w     35.00  61.00   0.50   10.50    --   20.00  54.00-127.77   52
 13  \w     84.00 109.00   0.50   10.50    --   20.00  54.00-127.77   50
 14  \w    -74.00  15.00   0.50   10.50    --   20.00  54.00 120.00  178
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324824000
_diffrn_orient_matrix_UB_12      -0.0185194000
_diffrn_orient_matrix_UB_13      0.0485614000
_diffrn_orient_matrix_UB_21      -0.0621724000
_diffrn_orient_matrix_UB_22      -0.0043737000
_diffrn_orient_matrix_UB_23      0.0354742000
_diffrn_orient_matrix_UB_31      0.0131822000
_diffrn_orient_matrix_UB_32      -0.0658936000
_diffrn_orient_matrix_UB_33      -0.0028843000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            27262
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.471
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.436
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0742P)^2^+0.7443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4142
_reflns_number_total             4600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00128a2.cif
_cod_data_source_block           fxf-127
_cod_depositor_comments
'Adding full bibliography for 7715134--7715136.cif.'
_cod_database_code               7715136
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
_shelx_estimated_absorpt_t_max   0.844
_shelx_estimated_absorpt_t_min   0.803
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 Cd1, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Rotating group:
 O7(H7a,H7b)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
3.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C11(H11), C17(H17), C6(H6), C16(H16), C10(H10), C1(H1), C2(H2), C9(H9)
3.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              78525
_shelx_fab_checksum              15748
_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 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.622