A multi-binding site hydrazone-based chemosensor for Zn(ii) and Cd(ii): a new strategy for the detection of metal ions in aqueous media based on aggregation-induced emission.
Wu, Min; Yang, Dong-Dong; Zheng, Han-Wen; Liang, Qiong-Fang; Li, Jia-Bin; Kang, Yang; Li, Sai; Jiao, Chen; Zheng, Xiang-Jun; Jin, Lin-Pei; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1507–1513; doi:10.1039/d0dt04062b

data_7706188
_publ_section_title
;
 A multi-binding site hydrazone-based chemosensor for Zn(ii) and Cd(ii): a
 new strategy for the detection of metal ions in aqueous media based on
 aggregation-induced emission.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1507
_journal_page_last               1513
_journal_paper_doi               10.1039/d0dt04062b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C58 H48 Cd2 N8 O8'
_chemical_formula_sum            'C58 H48 Cd2 N8 O8'
_chemical_formula_weight         1209.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-31 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.946(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5367(3)
_cell_length_b                   18.9744(5)
_cell_length_c                   12.6319(4)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.1480
_cell_measurement_theta_min      4.1740
_cell_volume                     2522.13(13)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_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    -63.00  40.00   1.00    1.00    --  -39.74  19.00 -60.00  103
  2  \w    -64.00  23.00   1.00    1.00    --  -39.74  37.00-150.00   87
  3  \w     60.00  86.00   1.00    1.00    --   39.74 178.00 150.00   26
  4  \w     46.00  73.00   1.00    2.43    --  104.69 -61.00  90.00   27
  5  \w     80.00 177.00   1.00    2.43    --  104.69  61.00 150.00   97
  6  \w     95.00 141.00   1.00    2.43    --  104.69 125.00  30.00   46
  7  \w     96.00 123.00   1.00    2.43    --  104.69 125.00  90.00   27
  8  \w     89.00 130.00   1.00    2.43    --  104.69 -45.00   0.00   41
  9  \w     36.00  68.00   1.00    2.43    --  104.69 -45.00   0.00   32
 10  \w     78.00 130.00   1.00    2.43    --  104.69 -61.00  90.00   52
 11  \w    135.00 172.00   1.00    2.43    --  104.69 125.00  90.00   37
 12  \w     94.00 164.00   1.00    2.43    --  104.69 125.00   0.00   70
 13  \w     69.00 137.00   1.00    2.43    --  104.69 -77.00 -30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0052743000
_diffrn_orient_matrix_UB_12      0.0258747000
_diffrn_orient_matrix_UB_13      0.1157438000
_diffrn_orient_matrix_UB_21      -0.1267240000
_diffrn_orient_matrix_UB_22      0.0393413000
_diffrn_orient_matrix_UB_23      -0.0212394000
_diffrn_orient_matrix_UB_31      -0.0731020000
_diffrn_orient_matrix_UB_32      -0.0661364000
_diffrn_orient_matrix_UB_33      0.0326922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.030
_diffrn_reflns_theta_min         4.208
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84708
_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            'clear light yellow'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0340P)^2^+1.6953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4372
_reflns_number_total             4846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04062b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7706187--7706189.cif.'
_cod_database_code               7706188
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cd C N O H'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C2(H2), C28(H28), C16(H16), C17(H17), C20(H20), C21(H21), C5(H5),
 C24(H24), C23(H23), C9(H9), C4(H4), C18(H18), C12(H12), C25(H25), C22(H22),
 C26(H26), C7(H7), C6(H6), C27(H27)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              93329
_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 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.802