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_7715134
_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 H17 Cd Cl2 N4 O5'
_chemical_formula_sum            'C21 H17 Cd Cl2 N4 O5'
_chemical_formula_weight         588.68
_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                117.383(6)
_cell_angle_beta                 95.964(5)
_cell_angle_gamma                102.135(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2243(6)
_cell_length_b                   10.7673(7)
_cell_length_c                   11.6235(7)
_cell_measurement_reflns_used    8319
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1140
_cell_measurement_theta_min      2.2190
_cell_volume                     1080.78(14)
_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  'SHELXL 2018/3 (Sheldrick, 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 0.947
_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    0.60    --   20.00  54.00   0.00  368
  2  \w    -74.00 110.00   0.50    0.60    --   20.00  54.00   0.00  368
  3  \w    -74.00 110.00   0.50    0.60    --   20.00  54.00-115.39  368
  4  \w    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  5  \w    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  6  \w    -74.00 100.00   0.50    0.60    --   20.00  54.00-145.68  348
  7  \w    -67.00 -33.00   0.50    0.60    --   20.00  54.00 -60.00   68
  8  \w      3.00  82.00   0.50    0.60    --   20.00  54.00 -60.00  158
  9  \w    -74.00  54.00   0.50    0.60    --   20.00  54.00  30.00  256
 10  \w     59.00 102.00   0.50    0.60    --   20.00  54.00  30.00   86
 11  \w    -32.00   1.00   0.50    0.60    --   20.00  54.00 -54.74   66
 12  \w    -46.00 -21.00   0.50    0.60    --   20.00  54.00-150.00   50
 13  \w    -73.00 110.00   0.50    0.60    --   20.00  54.00 150.00  366
;
_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      -0.0648559000
_diffrn_orient_matrix_UB_12      -0.0228344000
_diffrn_orient_matrix_UB_13      0.0121703000
_diffrn_orient_matrix_UB_21      -0.0160392000
_diffrn_orient_matrix_UB_22      -0.0673251000
_diffrn_orient_matrix_UB_23      -0.0603868000
_diffrn_orient_matrix_UB_31      0.0292525000
_diffrn_orient_matrix_UB_32      -0.0310389000
_diffrn_orient_matrix_UB_33      0.0345630000
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30882
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69560
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0557P)^2^+0.6649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5443
_reflns_number_total             6274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00128a2.cif
_cod_data_source_block           fxf-39
_cod_depositor_comments
'Adding full bibliography for 7715134--7715136.cif.'
_cod_original_cell_volume        1080.78(13)
_cod_database_code               7715134
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cl1 Cd1'
_shelx_estimated_absorpt_t_max   0.800
_shelx_estimated_absorpt_t_min   0.754
_reflns_odcompleteness_completeness 99.05
_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) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Rotating group:
 O5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C12(H12), C20(H20), C1(H1), C7(H7), C3(H3), C2(H2a)
3.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C8(H8a,H8b,H8c)
;
_shelx_res_checksum              39288
_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 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.655