The Effect of π Contacts between Metal Ions and Fluorophores on the Fluorescence of PET Sensors: Implications for Sensor Design for Cations and Anions.
Nugent, Joseph W.; Lee, Hyunjung; Lee, Hee-Seung; Reibenspies, Joseph H.; Hancock, Robert D.; Inorganic chemistry 53 (2014) 9014–9026; doi:10.1021/ic5008632

data_4340909
_publ_section_title
;
 The Effect of \p Contacts between Metal Ions and Fluorophores on the
 Fluorescence of PET Sensors: Implications for Sensor Design for Cations
 and Anions.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9014
_journal_page_last               9026
_journal_paper_doi               10.1021/ic5008632
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C27 H23 N5 O6 Pb'
_chemical_formula_weight         720.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 109.070(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4892(16)
_cell_length_b                   15.840(3)
_cell_length_c                   16.031(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2517.4(10)
_computing_cell_refinement       'APEXII (Bruker, 2012a)'
_computing_data_collection       'APEXII (Bruker, 2012a)'
_computing_data_reduction        'SAINT (Bruker, 2012b)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Ciftab (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            130100
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.790
_diffrn_reflns_theta_min         1.860
_exptl_absorpt_coefficient_mu    6.756
_exptl_absorpt_correction_T_max  0.5882
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2009/1 (Bruker,2009) was employed for absorption correction.
Numerical Face indexed absorption correction
 Crystal faces:

     H       K       L      d(mm)

   0.000   1.000   0.000   0.05100
   0.000  -1.000   0.000   0.09300
   0.000   0.000   1.000   0.07000
   0.000   0.000  -1.000   0.04600
   1.000   1.000   1.000   0.07700
  -1.000  -1.000  -1.000   0.06800
   1.000   0.000   1.000   0.06200
  -1.000  -1.000   1.000   0.09200
   1.000   0.000  -1.000   0.05500
  -1.000   0.000   1.000   0.09800
  -1.000   1.000   1.000   0.07600
  -1.000   1.000  -1.000   0.05800

Linear absorption coefficient set to   6.00 mm-1,  giving Rint = 0.0558 
Minimum and maximum transmission coefficients = 0.46942 and 0.56546
Minimum and maximum t-bar =   0.0911   and   0.1220 mm   
wR2(int) was   0.0674 before and   0.0509 after correction.
The ratio of minimum to maximum transmission factors was   0.7465.
The \l/2 correction factor of 0.0015 was applied.
;
_exptl_crystal_colour            'orange    '
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       'block     '
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.146
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00078(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         11424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+1.5782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9740
_reflns_number_total             11424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5008632_si_001.cif
_cod_data_source_block           rh94
_cod_depositor_comments
'Adding full bibliography for 4340907--4340911.cif.'
_cod_database_code               4340909
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.439
_shelxl_version_number           2013-4
_shelx_res_checksum              75536
_shelx_hkl_checksum              97561