A versatile fluorescent dye based on naphthalimide: highly selective detection of Hg2+in aqueous solution and living cells and its aggregation-induced emission behaviour
Un, Hio-Ieng; Huang, Chang-Bo; Huang, Chusen; Jia, Ti; Zhao, Xiao-Li; Wang, Cui-Hong; Xu, Lin; Yang, Hai-Bo; Org. Chem. Front. 1 (2014) 1083–; doi:10.1039/C4QO00185K

data_1553025
_publ_section_title
;
 A versatile fluorescent dye based on naphthalimide: highly selective
 detection of Hg2+in aqueous solution and living cells and its
 aggregation-induced emission behaviour
;
_journal_issue                   9
_journal_name_full               'Org. Chem. Front.'
_journal_page_first              1083
_journal_paper_doi               10.1039/C4QO00185K
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C32 H33 N5 O2 S'
_chemical_formula_weight         551.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.2300(10)
_cell_angle_beta                 111.2170(10)
_cell_angle_gamma                111.6420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9100(3)
_cell_length_b                   12.6331(4)
_cell_length_c                   13.0734(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1400.25(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16531
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.4917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                3667
_reflns_number_total             4904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qo00185k2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1400.25(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1553025