Construction of ZnII/CdII-CPs and their fluorescent detection for Fe3+, Cr2O72− and TNP in water via luminescence quenching
Li, Chaoxiong; Sun, Xuancheng; Meng, Xianggao; Wang, Dunjia; Zheng, Chunyang; CrystEngComm 25 (2023) 2728–2738; doi:10.1039/D3CE00135K

data_7246360
_publ_section_title
;
 Construction of ZnII/CdII-CPs and their fluorescent detection for Fe3+,
 Cr2O72&#x2212; and TNP in water via luminescence quenching
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2728
_journal_page_last               2738
_journal_paper_doi               10.1039/D3CE00135K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C26 H19 Cd N2 O5, 1[C3H7O], 1[H2O]'
_chemical_formula_sum            'C29 H28 Cd N2 O7'
_chemical_formula_weight         628.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.8765(4)
_cell_length_b                   23.5183(4)
_cell_length_c                   16.9031(2)
_cell_measurement_reflns_used    12664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0660
_cell_measurement_theta_min      3.5660
_cell_volume                     11479.3(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    'olex2.solve 1.5 (Bourhis et al., 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 0.992
_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     22.00  55.00   0.50    0.30    --   43.42  74.00  -3.00   66
  2  \w     51.00 108.00   0.50    1.21    --   96.32 -33.00 -30.00  114
  3  \w     22.00  72.00   0.50    0.30    --   43.42 -82.00 -15.00  100
  4  \w     16.00 100.00   0.50    0.30    --   43.42-138.00  30.00  168
  5  \w     74.00 118.00   0.50    1.21    --   96.32 -65.00  97.00   88
  6  \w     17.00  50.00   0.50    0.30    --   43.42  82.00 106.00   66
  7  \w     84.00 118.00   0.50    1.21    --   96.32  82.00 106.00   68
  8  \w    -52.00 -27.00   0.50    1.21    --  -94.76  33.00   0.00   50
  9  \w    -85.00 -59.00   0.50    0.30    --  -41.86 -65.00  97.00   52
 10  \w   -111.00 -28.00   0.50    1.21    --  -94.76  50.00 120.00  166
 11  \w   -164.00 -71.00   0.50    1.21    --  -94.76 -82.00 -15.00  186
 12  \w   -164.00 -83.00   0.50    1.21    --  -94.76 -25.00  30.00  162
 13  \w    -20.00  17.00   0.50    0.30    --  -41.86  65.00-126.00   74
 14  \w     87.00 134.00   0.50    1.21    --   96.32  33.00-120.00   94
 15  \w     71.00 106.00   0.50    0.30    --   43.42  65.00-126.00   70
 16  \w     73.00 158.00   0.50    1.21    --   96.32  65.00-126.00  170
 17  \w     76.00 119.00   0.50    1.21    --   96.32 -74.00-131.00   86
 18  \w     26.00  51.00   0.50    0.30    --   43.42 -32.00-150.00   50
 19  \w     -3.00  22.00   0.50    0.30    --   43.42 -32.00-150.00   50
 20  \w    -87.00 -62.00   0.50    0.30    --  -41.86 -74.00-131.00   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      -0.0170872000
_diffrn_orient_matrix_UB_12      0.0471342000
_diffrn_orient_matrix_UB_13      0.0561726000
_diffrn_orient_matrix_UB_21      0.0403670000
_diffrn_orient_matrix_UB_22      -0.0129189000
_diffrn_orient_matrix_UB_23      0.0568163000
_diffrn_orient_matrix_UB_31      0.0304293000
_diffrn_orient_matrix_UB_32      0.0435872000
_diffrn_orient_matrix_UB_33      -0.0438710000
_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  0.0774
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19233
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         4.850
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31651
_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    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.550
_refine_diff_density_min         -2.479
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.00038(4)
_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   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1727P)^2^+8.5998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4546
_reflns_number_total             4953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00135k2.cif
_cod_data_source_block           cd-1072_sq
_cod_depositor_comments
'Adding full bibliography for 7246356--7246361.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7246360
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.357
_shelx_estimated_absorpt_t_min   0.246
_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. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C15(H15), C10(H10), C13(H13), C12(H12), C9(H9), C7(H7),
 C16(H16), C6(H6), C21(H21), C24(H24), C25(H25), C22(H22)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_shelx_res_checksum              76189
_shelx_hkl_checksum              53810
_shelx_fab_checksum              84224
_platon_squeeze_special_details
;
A solvent mask was calculated and 684 electrons were 
found in a volume of 3432\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
16[C3H7O], 16[H2O] per Formula Unit 
which account for 688 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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 2.542
_oxdiff_exptl_absorpt_empirical_full_min 0.502