Self-assembled Emissive Probe for Efficient Sensing of Fe(III) and Cysteine in the Physiological Medium: Application in Real Water and Food Sample
Pandit, Sulekha Kumari KUMARI; Das, Sanjana; Das, Gopal; Sensors & Diagnostics  (2024) –; doi:10.1039/D3SD00306J

data_1570843
_publ_section_title
;
 Self-assembled Emissive Probe for Efficient Sensing of Fe(III) and
 Cysteine in the Physiological Medium: Application in Real Water and Food
 Sample
;
_journal_name_full               'Sensors &amp; Diagnostics'
_journal_paper_doi               10.1039/D3SD00306J
_journal_year                    2024
_chemical_formula_sum            'C24 H15 N3 O3'
_chemical_formula_weight         393.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-11-03 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.183(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.774(2)
_cell_length_b                   13.257(4)
_cell_length_c                   20.637(6)
_cell_measurement_reflns_used    4659
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.51
_cell_volume                     1838.7(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22767
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.536
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.063(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.510
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.510
_refine_ls_R_factor_all          0.2365
_refine_ls_R_factor_gt           0.1464
_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^)+(0.2000P)^2^+0.2346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4017
_refine_ls_wR_factor_ref         0.4682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1552
_reflns_number_total             3221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sd00306j2.cif
_cod_data_source_block           PAM
_cod_original_cell_volume        1838.8(9)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1570843
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              13629