Turn-on detection of Al<sup>3+</sup> and Zn<sup>2+</sup> ions by a NSN donor probe: reversibility, logic gates and DFT calculations.
Naithani, Sudhanshu; Goswami, Nidhi; Singh, Sain; Yadav, Vikas; Kumar, Sanjay; Kumar, Pramod; Kumar, Amit; Goswami, Tapas; Kumar, Sushil; Analytical methods : advancing methods and applications 15 (2023) 6021–6030; doi:10.1039/d3ay01534c

data_1570152
_publ_section_title
;
 Turn-on detection of Al<sup>3+</sup> and Zn<sup>2+</sup> ions by a NSN
 donor probe: reversibility, logic gates and DFT calculations.
;
_journal_issue                   44
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              6021
_journal_page_last               6030
_journal_paper_doi               10.1039/d3ay01534c
_journal_volume                  15
_journal_year                    2023
_chemical_formula_sum            'C26 H24 N2 S'
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.655(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7751(6)
_cell_length_b                   46.275(3)
_cell_length_c                   7.7780(8)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      1.9090
_cell_volume                     2078.5(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.729
_diffrn_measured_fraction_theta_max 0.713
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.729
_diffrn_reflns_Laue_measured_fraction_max 0.713
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
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_diffrn_reflns_point_group_measured_fraction_full 0.729
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_diffrn_reflns_theta_max         69.646
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    1.476
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       Plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0007(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   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     407
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1178
_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^)+(0.0807P)^2^+17.7683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3025
_refine_ls_wR_factor_ref         0.3474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1696
_reflns_number_total             2774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ay01534c2.cif
_cod_data_source_block           datam
_cod_depositor_comments          'Adding full bibliography for 1570152.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570152
_shelx_shelxl_version_number     2018/3
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