A naphthalimide–quinoline based probe for selective, fluorescence ratiometric sensing of trivalent ions
Goswami, Shyamaprosad; Aich, Krishnendu; Das, Avijit Kumar; Manna, Abhishek; Das, Sangita; RSC Advances 3 (2013) 2412–; doi:10.1039/c2ra22624c

data_7238784
_publ_section_title
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 A naphthalimide--quinoline based probe for selective, fluorescence
 ratiometric sensing of trivalent ions
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              2412
_journal_paper_doi               10.1039/c2ra22624c
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C23 H15 N3 O4'
_chemical_formula_weight         397.39
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1430(4)
_cell_length_b                   13.8141(4)
_cell_length_c                   17.0179(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3559.92(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34767
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.131
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.627
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.627
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1573P)^2^+2.6779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                2982
_reflns_number_total             3918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22624c.txt
_cod_data_source_block           trial1
_cod_depositor_comments
;

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.
The given formula has been changed to reflect the list of atom.
No aluminium whatsoever here!
                 miguel
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_cod_original_formula_sum            'C24.33 H25.33 Al N3 O6'
_cod_original_formula_weight         482.79
_cod_original_formula_units_Z            6
_cod_database_code               7238784