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_7246359
_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         'C32 H27 N5 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C35 H34 N6 O5 Zn'
_chemical_formula_weight         684.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-31
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3710(2)
_cell_length_b                   19.0998(2)
_cell_length_c                   23.8664(2)
_cell_measurement_reflns_used    13946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0090
_cell_measurement_theta_min      3.7110
_cell_volume                     6550.93(13)
_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    'olex2.solve (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 0.997
_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    -16.00   9.00   0.50    0.20    --  -41.86  20.00  68.00   50
  2  \w     39.00  64.00   0.50    0.20    --   43.42-107.00 141.00   50
  3  \w     26.00 103.00   0.50    0.29    --   96.32-107.00 141.00  154
  4  \w     42.00 110.00   0.50    0.29    --   96.32 -33.00 150.00  136
  5  \w    113.00 169.00   0.50    0.29    --   96.32  20.00  68.00  112
  6  \w     84.00 115.00   0.50    0.29    --   96.32 -50.00   0.00   62
  7  \w     74.00 113.00   0.50    0.29    --   96.32-117.00   0.00   78
  8  \w     44.00  70.00   0.50    0.29    --   96.32-117.00   0.00   52
  9  \w     24.00  90.00   0.50    0.20    --   43.42-121.00  57.00  132
 10  \w     30.00  99.00   0.50    0.29    --   96.32-121.00  57.00  138
 11  \w     30.00 113.00   0.50    0.29    --   96.32-117.00 120.00  166
 12  \w     32.00  58.00   0.50    0.29    --   96.32 -50.00   0.00   52
 13  \w    -29.00  53.00   0.50    0.20    --   43.42 -20.00 -98.00  164
 14  \w     57.00  90.00   0.50    0.29    --   96.32 -20.00 -98.00   66
 15  \w    107.00 132.00   0.50    0.29    --   96.32 107.00-120.00   50
 16  \w     80.00 111.00   0.50    0.20    --   43.42 138.00-150.00   62
 17  \w     67.00 107.00   0.50    0.20    --   43.42 138.00-180.00   80
 18  \w     57.00  82.00   0.50    0.20    --   43.42 153.00 -60.00   50
 19  \w    -52.00 -26.00   0.50    0.20    --  -41.86 107.00-120.00   52
 20  \w   -104.00 -79.00   0.50    0.20    --  -41.86 -20.00 -98.00   50
 21  \w    -94.00 -69.00   0.50    0.20    --  -41.86 -54.00 -60.00   50
 22  \w    -55.00 -30.00   0.50    0.20    --  -41.86 -54.00 -60.00   50
 23  \w    -83.00 -58.00   0.50    0.20    --  -41.86-153.00-101.00   50
 24  \w    -95.00 -70.00   0.50    0.29    --  -94.76 121.00 140.00   50
 25  \w   -109.00 -77.00   0.50    0.29    --  -94.76-117.00  90.00   64
 26  \w    -96.00 -71.00   0.50    0.20    --  -41.86-138.00  30.00   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      0.0166947000
_diffrn_orient_matrix_UB_12      0.0208322000
_diffrn_orient_matrix_UB_13      0.0615644000
_diffrn_orient_matrix_UB_21      -0.1052015000
_diffrn_orient_matrix_UB_22      -0.0054842000
_diffrn_orient_matrix_UB_23      0.0115371000
_diffrn_orient_matrix_UB_31      0.0118831000
_diffrn_orient_matrix_UB_32      -0.0777246000
_diffrn_orient_matrix_UB_33      0.0156631000
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.405
_diffrn_reflns_theta_min         3.704
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76186
_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    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0810P)^2^+3.8783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5133
_reflns_number_total             5958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00135k2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7246356--7246361.cif.'
_cod_database_code               7246359
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.758
_diffrn_oxdiff_digest_frames
;
01159d693c57003b8756328e9b1e222c0b02070faee
;
_diffrn_oxdiff_digest_hkl
;
0111b5eb65df2b71844d89229afd3bd512590a
;
_reflns_odcompleteness_completeness 99.77
_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, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H19-H28C
 2.2 with sigma of 0.02
 H33A-H1AB
 2.2 with sigma of 0.02
3. Rigid bond restraints
 N6, C33, C35, C34, O34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim N6 \\sim C33 \\sim C34 \\sim O34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(O34) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Rigid body (RIGU) restrains
 N4, N5, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 H7, N1, H1A, H1B, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C29A, C32A, N4A, C31A, C30A, N5A, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C32, C29, N4, C31, C30, C28, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N6, C33, C35, C34, O34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H7)=Sof(H28C)=Sof(H28D)=Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(N4A)=Sof(N5A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C30A)=
 Sof(H30A)=Sof(C29A)=1-FVAR(1)
 Sof(N4)=Sof(N5)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H6)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
7.a Riding coordinates:
 C28(H28A,H28B), C28(H28C,H28D)
7.b Rotating group:
 N1A(H1AA,H1AB)
7.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31),
  C31A(H31A), C30A(H30A), C34(H34)
7.e X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
7.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              99943
_shelx_hkl_checksum              40142
_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 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.725