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_7246361
_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 N2 O5 Zn, 1[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C29 H28 N3 O7 Zn'
_chemical_formula_weight         595.91
_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             2023-01-29
_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                   29.0368(3)
_cell_length_b                   22.6033(2)
_cell_length_c                   16.92391(15)
_cell_measurement_reflns_used    10845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1070
_cell_measurement_theta_min      3.5940
_cell_volume                     11107.63(18)
_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 0.991
_diffrn_measured_fraction_theta_max 0.985
_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    -55.00  17.00   0.50    0.46    --  -41.99  32.00 -30.00  144
  2  \w    -13.00  13.00   0.50    0.46    --  -41.99  14.00 -94.00   52
  3  \w    -58.00 -21.00   0.50    0.46    --  -41.99 127.00 -34.00   74
  4  \w     86.00 114.00   0.50    0.46    --   43.55  14.00 -94.00   56
  5  \w    118.00 155.00   0.50    1.83    --   96.32  14.00 -94.00   74
  6  \w     69.00 102.00   0.50    1.83    --   96.32-114.00 -26.00   66
  7  \w     61.00 112.00   0.50    1.83    --   96.32 -68.00   0.00  102
  8  \w     83.00 164.00   0.50    1.83    --   96.32  33.00  60.00  162
  9  \w     77.00 111.00   0.50    1.83    --   96.32 114.00  63.00   68
 10  \w     60.00  86.00   0.50    0.46    --   43.55 143.00 135.00   52
 11  \w     43.00  85.00   0.50    1.83    --   96.32 -14.00  94.00   84
 12  \w   -102.00 -77.00   0.50    0.46    --  -41.99 -14.00  94.00   50
 13  \w   -101.00 -70.00   0.50    0.46    --  -41.99-138.00 120.00   62
 14  \w   -113.00 -29.00   0.50    1.83    --  -94.76 117.00 150.00  168
 15  \w    -97.00 -72.00   0.50    1.83    --  -94.76 127.00 -34.00   50
 16  \w    -97.00 -72.00   0.50    1.83    --  -94.76  14.00 -94.00   50
 17  \w   -139.00-114.00   0.50    1.83    --  -94.76-127.00-109.00   50
 18  \w   -106.00 -81.00   0.50    0.46    --  -41.99-174.00-166.00   50
 19  \w     57.00  82.00   0.50    0.46    --   43.55  14.00 -94.00   50
 20  \w     29.00 110.00   0.50    1.83    --   96.32 -33.00-120.00  162
 21  \w     32.00  57.00   0.50    1.83    --   96.32-117.00-180.00   50
 22  \w   -109.00 -83.00   0.50    0.46    --  -41.99 174.00-156.00   52
;
_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      -0.0164146000
_diffrn_orient_matrix_UB_12      0.0635681000
_diffrn_orient_matrix_UB_13      -0.0169372000
_diffrn_orient_matrix_UB_21      0.0504083000
_diffrn_orient_matrix_UB_22      0.0213393000
_diffrn_orient_matrix_UB_23      -0.0006062000
_diffrn_orient_matrix_UB_31      0.0028764000
_diffrn_orient_matrix_UB_32      -0.0121478000
_diffrn_orient_matrix_UB_33      -0.0893893000
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17753
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.600
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54355
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0630P)^2^+4.5451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4465
_reflns_number_total             5118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00135k2.cif
_cod_data_source_block           zn-3-317_sq
_cod_depositor_comments
'Adding full bibliography for 7246356--7246361.cif.'
_cod_original_cell_volume        11107.64(17)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7246361
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.788
_shelx_estimated_absorpt_t_min   0.732
_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.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_shelx_res_checksum              96343
_shelx_hkl_checksum              50672
_shelx_fab_checksum              19351
_platon_squeeze_special_details
;
A solvent mask was calculated and 688 electrons were 

found in a volume of 3172\%A^3 in 1 void. 

This is consistent with the presence of 

1[C3H7NO], 0.5[H2O per formula unit 

which account for 640.0 electrons.
;
_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 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.565