Dual-responsive colorimetric and 'turn on' fluorometric probes for the rapid detection of Cu<sup>2+</sup> and F<sup>-</sup> ions: crystal structure, spectral elucidation, smartphone-based colorimetric readout, and applications in the bio-imaging of zebrafish larvae.
Gajendhiran, Ramalingam; Raees Ahmed, Abbas Khaja; Mithra, Sivaraj; Majeed, Seepoo Abdul; Sahul Hameed, Azeez Sait; Jegadeeshwari, Saravanan; Muthu, Kesavan; NizamMohideen, MohamedHanifa; Rahiman, Aziz Kalilur; Analytical methods : advancing methods and applications 17 (2025) 7920–7935; doi:10.1039/d5ay01091h

data_1575638
_publ_section_title
;
 Dual-responsive colorimetric and 'turn on' fluorometric probes for the
 rapid detection of Cu<sup>2+</sup> and F<sup>-</sup> ions: crystal
 structure, spectral elucidation, smartphone-based colorimetric readout,
 and applications in the bio-imaging of zebrafish larvae.
;
_journal_issue                   39
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              7920
_journal_page_last               7935
_journal_paper_doi               10.1039/d5ay01091h
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C21 H26 N4 O, H2 O'
_chemical_formula_sum            'C21 H28 N4 O2'
_chemical_formula_weight         368.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.637(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.557(5)
_cell_length_b                   11.790(4)
_cell_length_c                   13.592(5)
_cell_measurement_reflns_used    27526
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.403
_cell_volume                     2033.1(13)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27526
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.803
_diffrn_reflns_theta_max         24.803
_diffrn_reflns_theta_min         2.355
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0843
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+1.7080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2142
_reflns_number_total             3471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ay01091h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575638.cif.
;
_cod_original_cell_volume        2033.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575638
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              86141