Exploring the Emissive Properties of New Azacrown Compounds Bearing Aryl, Furyl, or Thienyl Moieties: A Special Case of Chelation Enhancement of Fluorescence upon Interaction with Ca2+, Cu2+, or Ni2+
Elisabete Oliveira; Rosa M. F. Baptista; Susana P. G. Costa; M. Manuela M. Raposo; Carlos Lodeiro; Inorganic Chemistry 49 (2010) 10847–10857; doi:10.1021/ic101095y

data_4317119
_publ_section_title
;
 Exploring the Emissive Properties of New Azacrown Compounds Bearing Aryl,
 Furyl, or Thienyl Moieties: A Special Case of Chelation Enhancement of
 Fluorescence upon Interaction with Ca2+, Cu2+, or Ni2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10847
_journal_page_last               10857
_journal_paper_doi               10.1021/ic101095y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C31 H35 N3 O4'
_chemical_formula_weight         513.62
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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            16
_cell_length_a                   28.2016(11)
_cell_length_b                   28.2016(11)
_cell_length_c                   15.4533(12)
_cell_measurement_temperature    293(2)
_cell_volume                     12290.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40683
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4384
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2516
_reflns_number_gt                2642
_reflns_number_total             5300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101095y_si_002.cif
_cod_data_source_block           cl21031s
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4317119