A highly selective coumarin-based chemosensor for dual sensing of Cu<sup>2+</sup> and Zn<sup>2+</sup> ions with logic gate integration and live cell imaging.
Singh, Avanish Kumar; Singh, Amit Kumar; Sharma, Shashi Kant; Sonkar, Vijay Kumar; Singh, Vinod P.; Analytical methods : advancing methods and applications 16 (2024) 4551–4560; doi:10.1039/d4ay00594e

data_1571587
_publ_section_title
;
 A highly selective coumarin-based chemosensor for dual sensing of
 Cu<sup>2+</sup> and Zn<sup>2+</sup> ions with logic gate integration and
 live cell imaging.
;
_journal_issue                   27
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              4551
_journal_page_last               4560
_journal_paper_doi               10.1039/d4ay00594e
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C34 H24 F N6 O11 P Zn2'
_chemical_formula_sum            'C34 H24 F N6 O11 P Zn2'
_chemical_formula_weight         873.30
_chemical_name_systematic        CIH-Zn
_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             2023-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-25 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                77.785(4)
_cell_angle_beta                 87.986(3)
_cell_angle_gamma                77.824(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6235(3)
_cell_length_b                   12.0608(5)
_cell_length_c                   16.9201(7)
_cell_measurement_reflns_used    8064
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.7100
_cell_measurement_theta_min      2.6690
_cell_volume                     2266.04(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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    -38.00 -12.00   0.50   16.62    --  -40.83 125.00  54.00   52
  2  \w    -85.00 -46.00   0.50   16.62    --  -40.83 125.00  54.00   78
  3  \w   -106.00 -66.00   0.50   16.62    --  -40.83-147.00 170.00   80
  4  \w   -100.00 -55.00   0.50   16.62    --  -40.83 147.00-140.00   90
  5  \w     39.00  64.00   0.50   16.62    --   40.83-125.00 -24.00   50
  6  \w     48.00  77.00   0.50   16.62    --   40.83-147.00 170.00   58
  7  \w   -104.00 -79.00   0.50   16.62    --  -82.50-147.00 170.00   50
  8  \w   -144.00 -73.00   0.50   16.62    --  -82.50-125.00 -24.00  142
  9  \w    -77.00 -52.00   0.50   16.62    --  -82.50 125.00  54.00   50
 10  \w    100.00 125.00   0.50   16.62    --  104.00 147.00-140.00   50
 11  \w     76.00 113.00   0.50   16.62    --  104.00-125.00 -24.00   74
 12  \w    117.00 144.00   0.50   16.62    --  104.00 125.00  54.00   54
 13  \w    100.00 128.00   0.50   16.62    --  104.00-147.00 170.00   56
 14  \w    -15.00  29.00   0.50   16.62    --  -40.83  21.00 -60.00   88
 15  \w   -100.00 -18.00   0.50   16.62    --  -40.83 -77.00   0.00  164
 16  \w    -17.00  35.00   0.50   16.62    --  -40.83  11.00  90.00  104
 17  \w     -2.00  32.00   0.50   16.62    --  -40.83  11.00 150.00   68
 18  \w    -19.00  30.00   0.50   16.62    --  -40.83  21.00   0.00   98
 19  \w   -109.00 -28.00   0.50   16.62    --  -40.83 -32.00 150.00  162
 20  \w     28.00  76.00   0.50   16.62    --   40.83-104.00-150.00   96
 21  \w     14.00  55.00   0.50   16.62    --   40.83  77.00-120.00   82
 22  \w     66.00 105.00   0.50   16.62    --   40.83  77.00-120.00   78
 23  \w    -25.00   3.00   0.50   16.62    --   40.83 -43.00   0.00   56
 24  \w     20.00  68.00   0.50   16.62    --   40.83-104.00-120.00   96
 25  \w     11.00  37.00   0.50   16.62    --   40.83 -43.00   0.00   52
 26  \w     17.00  43.00   0.50   16.62    --   40.83 -43.00 120.00   52
 27  \w    -25.00   1.00   0.50   16.62    --   40.83 -21.00  60.00   52
 28  \w    -21.00  13.00   0.50   16.62    --   40.83 -43.00 120.00   68
 29  \w    -47.00 -15.00   0.50   16.62    --  -82.50  42.00 -30.00   64
 30  \w   -106.00 -68.00   0.50   16.62    --  -82.50 -25.00-150.00   76
 31  \w    -46.00 -16.00   0.50   16.62    --  -82.50  42.00  30.00   60
 32  \w    -54.00 -20.00   0.50   16.62    --  -82.50  50.00  90.00   68
 33  \w    -44.00 -15.00   0.50   16.62    --  -82.50  42.00 120.00   58
 34  \w    -46.00 -21.00   0.50   16.62    --  -82.50  42.00-150.00   50
 35  \w    -57.00 -31.00   0.50   16.62    --  -82.50  50.00-120.00   52
 36  \w   -140.00-109.00   0.50   16.62    --  -82.50 -25.00-150.00   62
 37  \w    -87.00 -62.00   0.50   16.62    --  -82.50 147.00-140.00   50
 38  \w     61.00  89.00   0.50   16.62    --  104.00 -77.00 -90.00   56
 39  \w    103.00 138.00   0.50   16.62    --  104.00 111.00 -30.00   70
 40  \w     46.00 118.00   0.50   16.62    --  104.00-133.00 150.00  144
 41  \w     36.00  63.00   0.50   16.62    --  104.00 -68.00-180.00   54
 42  \w    102.00 170.00   0.50   16.62    --  104.00 111.00   0.00  136
 43  \w     83.00 108.00   0.50   16.62    --  104.00  68.00  90.00   50
 44  \w     71.00 118.00   0.50   16.62    --  104.00-133.00 -30.00   94
 45  \w     50.00 114.00   0.50   16.62    --  104.00-133.00 120.00  128
 46  \w     36.00  83.00   0.50   16.62    --  104.00 -68.00   0.00   94
 47  \w     36.00  61.00   0.50   16.62    --  104.00 -68.00  30.00   50
 48  \w     86.00 116.00   0.50   16.62    --  104.00-133.00  30.00   60
 49  \w     90.00 174.00   0.50   16.62    --  104.00  25.00-180.00  168
 50  \w     39.00  84.00   0.50   16.62    --  104.00-133.00-150.00   90
 51  \w     39.00  66.00   0.50   16.62    --  104.00-133.00 -90.00   54
 52  \w     90.00 172.00   0.50   16.62    --  104.00  33.00 120.00  164
 53  \w     85.00 130.00   0.50   16.62    --  104.00  50.00   0.00   90
 54  \w    106.00 170.00   0.50   16.62    --  104.00  42.00  60.00  128
 55  \w     65.00 101.00   0.50   16.62    --  104.00 -93.00   0.00   72
 56  \w     33.00  59.00   0.50   16.62    --  104.00 -93.00   0.00   52
 57  \w    135.00 166.00   0.50   16.62    --  104.00  93.00  30.00   62
 58  \w     43.00  81.00   0.50   16.62    --  104.00-133.00-120.00   76
 59  \w    103.00 139.00   0.50   16.62    --  104.00 178.00   0.00   72
 60  \w     85.00 110.00   0.50   16.62    --  104.00-116.00  25.78   50
 61  \w     54.00  80.00   0.50   16.62    --  104.00-116.00  25.78   52
 62  \w     63.00  92.00   0.50   16.62    --  104.00 178.00   0.00   58
 63  \w    103.00 136.00   0.50   16.62    --  104.00 111.00 -90.00   66
 64  \w    145.00 170.00   0.50   16.62    --  104.00 111.00 -60.00   50
 65  \w     40.00  67.00   0.50   16.62    --  104.00-133.00 -30.00   54
 66  \w     65.00  91.00   0.50   16.62    --  104.00 -77.00-150.00   52
 67  \w     35.00  94.00   0.50   16.62    --  104.00 -77.00 -60.00  118
 68  \w    107.00 139.00   0.50   16.62    --  104.00 111.00 -60.00   64
 69  \w    104.00 170.00   0.50   16.62    --  104.00 111.00-180.00  132
 70  \w     91.00 118.00   0.50   16.62    --  104.00-133.00-180.00   54
 71  \w     44.00 108.00   0.50   16.62    --  104.00-111.00-180.00  128
 72  \w     38.00  73.00   0.50   16.62    --  104.00 -77.00 120.00   70
 73  \w     38.00  66.00   0.50   16.62    --  104.00 -68.00 -60.00   56
 74  \w    152.00 177.00   0.50   16.62    --  104.00  93.00-150.00   50
 75  \w    129.00 172.00   0.50   16.62    --  104.00  68.00  90.00   86
 76  \w     42.00  67.00   0.50   16.62    --  104.00-111.00-120.00   50
 77  \w    104.00 136.00   0.50   16.62    --  104.00  93.00-150.00   64
 78  \w     71.00  99.00   0.50   16.62    --  104.00 178.00 120.00   56
 79  \w     58.00  84.00   0.50   16.62    --  104.00 -77.00   0.00   52
 80  \w     35.00  63.00   0.50   16.62    --  104.00 -77.00 -30.00   56
 81  \w     68.00 100.00   0.50   16.62    --  104.00-111.00-120.00   64
 82  \w     58.00  84.00   0.50   16.62    --  104.00 -93.00 -90.00   52
 83  \w     55.00  80.00   0.50   16.62    --  104.00-133.00-180.00   50
 84  \w    145.00 170.00   0.50   16.62    --  104.00 133.00-120.00   50
 85  \w     58.00  83.00   0.50   16.62    --  104.00 -68.00 150.00   50
 86  \w     37.00  63.00   0.50   16.62    --  104.00 -59.00   0.00   52
 87  \w    108.00 133.00   0.50   16.62    --  104.00 111.00-150.00   50
 88  \w     38.00  67.00   0.50   16.62    --  104.00 -59.00-180.00   58
 89  \w     82.00 107.00   0.50   16.62    --  104.00-111.00-150.00   50
 90  \w     44.00  70.00   0.50   16.62    --  104.00-111.00 -60.00   52
 91  \w     38.00  64.00   0.50   16.62    --  104.00-111.00  30.00   52
 92  \w     91.00 126.00   0.50   16.62    --  104.00 133.00-120.00   70
 93  \w    119.00 145.00   0.50   16.62    --  104.00  42.00 -30.00   52
 94  \w     36.00  61.00   0.50   16.62    --  104.00 -59.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0095519000
_diffrn_orient_matrix_UB_12      -0.0569938000
_diffrn_orient_matrix_UB_13      0.0898315000
_diffrn_orient_matrix_UB_21      -0.0072653000
_diffrn_orient_matrix_UB_22      0.1181113000
_diffrn_orient_matrix_UB_23      0.0231699000
_diffrn_orient_matrix_UB_31      -0.1350634000
_diffrn_orient_matrix_UB_32      0.0256238000
_diffrn_orient_matrix_UB_33      -0.0085279000
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29742
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         2.672
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1161P)^2^+2.8574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6720
_reflns_number_total             8843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ay00594e2.cif
_cod_data_source_block           cihzn_autored
_cod_depositor_comments          'Adding full bibliography for 1571587.cif.'
_cod_database_code               1571587
_shelx_shelxl_version_number     2018/3
_publ_section_exptl
;
Any special experimental details
;
_chemical_oxdiff_formula         'C H N O Zn'
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.948
_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:
 C28(H28), C17(H17), C21(H21), C14(H14), C16(H16), C15(H15), C30(H30),
 C19(H19), C7(H7), C31(H31), C3(H3), C20(H20), C33(H33), C2(H2), C18(H18),
 C4(H4)
2.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C11(H11a,H11b,H11c)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O8(H8)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              75485
_shelx_hkl_checksum              38833
_shelx_fab_checksum              5399
_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 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.861