Quinoline-based bio-compatible fluorophore employing a dual sensor for Mg(ii) and Zn(ii): insights from single crystal structures and spectroscopic, DFT and cell imaging studies
Das, Bhriguram; Giri, Pravat K.; Barman, Milan K.; Upadhyaya, Priyanka; Pakrashy, Sourav; Dolai, Malay; New Journal of Chemistry 49 (2025) 13666–13677; doi:10.1039/D5NJ01265A

data_7063877
_publ_section_title
;
 Quinoline-based bio-compatible fluorophore employing a dual sensor for
 Mg(ii) and Zn(ii): insights from single crystal structures and
 spectroscopic, DFT and cell imaging studies
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13666
_journal_page_last               13677
_journal_paper_doi               10.1039/D5NJ01265A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '4(C16 H15 N5 O), C2 H6 O, 2(C H4 O)'
_chemical_formula_sum            'C68 H74 N20 O7'
_chemical_formula_weight         1283.47
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-02-11 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.938(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6848(12)
_cell_length_b                   18.0621(9)
_cell_length_c                   16.8994(9)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.12
_cell_measurement_theta_min      3.27
_cell_volume                     6226.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52363
_diffrn_reflns_theta_full        57.12
_diffrn_reflns_theta_max         57.12
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2712.0
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.809
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          4.983
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                3967
_reflns_number_total             4223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5nj01265a2.cif
_cod_data_source_block           r20_42_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 7063876--7063877.cif.
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063877