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_7706189
_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         'C38 H30 N4 O8 Zn, 0.5(H4 O2)'
_chemical_formula_sum            'C38 H32 N4 O9 Zn'
_chemical_formula_weight         754.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-04
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4075(6)
_cell_length_b                   11.7844(7)
_cell_length_c                   23.1020(11)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2040
_cell_measurement_theta_min      5.1880
_cell_volume                     3377.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_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     17.00  65.00   0.50    0.54    --   47.70-125.00 150.00   96
  2  \w     66.00  95.00   0.50    0.54    --   47.70-125.00 150.00   58
  3  \w     39.00 122.00   0.50    2.16    --  104.75 -78.00  37.00  166
  4  \w     52.00  78.00   0.50    2.16    --  104.75 -94.00   0.00   52
  5  \w     43.00  68.00   0.50    0.54    --   47.70-125.00 -90.00   50
  6  \w     93.00 177.00   0.50    2.16    --  104.75  45.00 120.00  168
  7  \w    -91.00 -31.00   0.50    2.16    -- -102.00 102.00-107.00  120
  8  \w   -106.00 -40.00   0.50    0.54    --  -47.70 -50.00-119.00  132
  9  \w   -118.00 -78.00   0.50    0.54    --  -47.70-125.00-150.00   80
 10  \w   -172.00 -94.00   0.50    2.16    -- -102.00 -50.00-119.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530844000
_diffrn_orient_matrix_UB_12      0.0180649000
_diffrn_orient_matrix_UB_13      0.0596076000
_diffrn_orient_matrix_UB_21      0.0544081000
_diffrn_orient_matrix_UB_22      -0.1085768000
_diffrn_orient_matrix_UB_23      0.0226635000
_diffrn_orient_matrix_UB_31      0.0983260000
_diffrn_orient_matrix_UB_32      0.0702667000
_diffrn_orient_matrix_UB_33      0.0195308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.058
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0814P)^2^+3.4544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2955
_reflns_number_total             3372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04062b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7706187--7706189.cif.'
_cod_database_code               7706189
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Zn C H N O'
_shelx_estimated_absorpt_t_max   0.800
_shelx_estimated_absorpt_t_min   0.800
_diffrn_oxdiff_digest_frames
;
0191c79ea17053606ca99e95660971f7b100040de0e
;
_diffrn_oxdiff_digest_hkl
;
0163e0215dc76b7024bbeaa1d744427938903b
;
_reflns_odcompleteness_completeness 99.74
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H5a(0.5) H5b(0.5)
3.a Riding coordinates:
 O5(H5a,H5b)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1a), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C16(H16),
 C17(H17), C18(H18)
3.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              53642
_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 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.659