Brightening Quinolineimines by Al(3+) and Subsequent Quenching by PPi/PA in Aqueous Medium: Synthesis, Crystal Structures, Binding Behavior, Theoretical and Cell Imaging Studies.
Asthana, Sharad Kumar; Kumar, Ajit; Neeraj, ?; Shweta, ?; Hira, Sumit Kumar; Manna, Partha Pratim; Upadhyay, K. K.; Inorganic chemistry 56 (2017) 3315–3323; doi:10.1021/acs.inorgchem.6b02752

data_4345308
_publ_section_title
;
 Brightening Quinolineimines by Al(3+) and Subsequent Quenching by PPi/PA
 in Aqueous Medium: Synthesis, Crystal Structures, Binding Behavior,
 Theoretical and Cell Imaging Studies.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3315
_journal_page_last               3323
_journal_paper_doi               10.1021/acs.inorgchem.6b02752
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C17 H18 N4 O5'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8846(19)
_cell_length_b                   16.573(4)
_cell_length_c                   14.943(4)
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.9833
_cell_volume                     1687.6(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             752.0
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.390
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_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     237
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                2135
_reflns_number_total             4730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02752_si_003.cif
_cod_data_source_block           nrj-a1
_cod_depositor_comments
'Adding full bibliography for 4345308--4345310.cif.'
_cod_original_cell_volume        1687.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345308