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_7246356
_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         'C12 H11 N2, C H4 O'
_chemical_formula_sum            'C13 H15 N2 O'
_chemical_formula_weight         215.27
_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_creation_date             2023-02-05
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_audit_update_record
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                68.798(9)
_cell_angle_beta                 76.506(9)
_cell_angle_gamma                83.945(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9627(9)
_cell_length_b                   9.0418(9)
_cell_length_c                   9.2723(9)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1250
_cell_measurement_theta_min      5.2310
_cell_volume                     605.05(12)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 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 0.988
_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    -49.00 -23.00   0.50    0.20    --  -41.86 -48.00   4.00   52
  2  \w    -88.00 -56.00   0.50    0.20    --  -41.86 -48.00   4.00   64
  3  \w    -66.00 -38.00   0.50    0.20    --  -41.86 -32.00 -60.00   56
  4  \w    -29.00  25.00   0.50    0.20    --  -41.86  54.00-120.00  108
  5  \w    -58.00 -32.00   0.50    0.20    --  -41.86  54.00-120.00   52
  6  \w   -101.00 -56.00   0.50    0.20    --  -41.86 138.00 -90.00   90
  7  \w    -98.00 -70.00   0.50    0.20    --  -41.86 138.00-150.00   56
  8  \w    -64.00 -34.00   0.50    0.20    --  -41.86 138.00-150.00   60
  9  \w   -107.00 -43.00   0.50    0.20    --  -94.76  42.00 -60.00  128
 10  \w    -78.00 -21.00   0.50    0.20    --  -94.76  96.00 -30.00  114
 11  \w   -108.00 -70.00   0.50    0.20    --  -41.86 -32.00 -60.00   76
 12  \w   -133.00 -77.00   0.50    0.20    --  -94.76 -48.00   4.00  112
 13  \w   -110.00 -84.00   0.50    0.20    --  -94.76 -33.00  60.00   52
 14  \w    -50.00 -23.00   0.50    0.20    --  -41.86 -54.00  90.00   54
 15  \w    -57.00 -25.00   0.50    0.20    --  -41.86 -54.00 150.00   64
 16  \w    -35.00  -9.00   0.50    0.20    --  -41.86  48.00 152.00   52
 17  \w     32.00  57.00   0.50    0.20    --   43.42  48.00 152.00   50
 18  \w     80.00 123.00   0.50    0.20    --   96.32  48.00 152.00   86
 19  \w    130.00 169.00   0.50    0.20    --   96.32  96.00  90.00   78
 20  \w    130.00 163.00   0.50    0.20    --   96.32 117.00  30.00   66
 21  \w     82.00 150.00   0.50    0.20    --   96.32  42.00 -60.00  136
 22  \w     86.00 120.00   0.50    0.20    --   96.32 -17.00 -30.00   68
 23  \w     60.00 123.00   0.50    0.20    --   96.32 -77.00   0.00  126
 24  \w     48.00  73.00   0.50    0.20    --   96.32 -48.00   4.00   50
 25  \w     29.00  95.00   0.50    0.20    --   96.32 -96.00   0.00  132
 26  \w     43.00  69.00   0.50    0.20    --   96.32 -17.00 -30.00   52
 27  \w     30.00 116.00   0.50    0.20    --   96.32 -50.00 -30.00  172
 28  \w     33.00 107.00   0.50    0.20    --   96.32-117.00 -30.00  148
 29  \w     23.00  49.00   0.50    0.20    --   43.42 -48.00   4.00   52
 30  \w      0.00  65.00   0.50    0.20    --   43.42-104.00 -30.00  130
 31  \w    -19.00   8.00   0.50    0.20    --   43.42 -48.00   4.00   54
 32  \w   -108.00 -79.00   0.50    0.20    --  -41.86 -54.00  90.00   58
 33  \w   -105.00 -68.00   0.50    0.20    --  -41.86 -54.00 150.00   74
 34  \w    -94.00 -69.00   0.50    0.20    --  -94.76  48.00 152.00   50
 35  \w   -159.00-126.00   0.50    0.20    --  -94.76 -33.00  60.00   66
 36  \w     63.00  89.00   0.50    0.20    --   43.42 138.00   0.00   52
 37  \w     79.00 105.00   0.50    0.20    --   96.32 117.00  30.00   52
 38  \w     30.00 104.00   0.50    0.20    --   96.32 -17.00 150.00  148
 39  \w     31.00 116.00   0.50    0.20    --   96.32 -68.00 150.00  170
 40  \w   -161.00 -97.00   0.50    0.20    --  -94.76 -59.00-180.00  128
 41  \w     65.00 107.00   0.50    0.20    --   96.32 -87.00-180.00   84
 42  \w     90.00 132.00   0.50    0.20    --   96.32-145.00-180.00   84
 43  \w     37.00  83.00   0.50    0.20    --   96.32-145.00-180.00   92
 44  \w     36.00 113.00   0.50    0.20    --   96.32-117.00-180.00  154
 45  \w     80.00 157.00   0.50    0.20    --   96.32  42.00-180.00  154
;
_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      -0.1973264000
_diffrn_orient_matrix_UB_12      0.0265612000
_diffrn_orient_matrix_UB_13      0.0227661000
_diffrn_orient_matrix_UB_21      0.0051956000
_diffrn_orient_matrix_UB_22      0.0953714000
_diffrn_orient_matrix_UB_23      0.1069239000
_diffrn_orient_matrix_UB_31      0.0253735000
_diffrn_orient_matrix_UB_32      0.1536737000
_diffrn_orient_matrix_UB_33      -0.1458791000
_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  0.0156
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4747
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         5.234
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91392
_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    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.054(3)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.1125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2016
_reflns_number_total             2190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00135k2.cif
_cod_data_source_block           en-mein
_cod_depositor_comments
'Adding full bibliography for 7246356--7246361.cif.'
_cod_database_code               7246356
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.889
_diffrn_oxdiff_digest_frames
;
01cded77206ea0dbb46ff644f50437fe4e00031eac6
;
_diffrn_oxdiff_digest_hkl
;
01ccfe0deef8717841a4fbcea32ca06e44ab95
;
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C9(H9), C1(H1), C2(H2), C10(H10)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_shelx_res_checksum              67274
_shelx_hkl_checksum              10253
_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.726