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_4340907
_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 Zn'
_chemical_formula_weight         578.87
_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                 118.795(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1541(7)
_cell_length_b                   12.0215(5)
_cell_length_c                   15.4235(7)
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      64.19
_cell_measurement_theta_min      3.33
_cell_volume                     2462.3(2)
_computing_cell_refinement       'FRAMBO (Bruker, 2002)'
_computing_data_collection       'FRAMBO (Bruker, 2002)'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38321
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.460
_diffrn_reflns_theta_min         3.328
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2009/1 (Bruker,2009) was employed for absorption correction.
wR2(int) was   0.0918 before and   0.0684 after correction.
The ratio of minimum to maximum transmission factors was   0.8829.
Additional spherical absorption correction applied with mu*r =  0.2000.
The \l/2 correction factor of 0.0015 was applied.
;
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0105(5)
_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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.6945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3733
_reflns_number_total             4055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5008632_si_004.cif
_cod_data_source_block           rh95
_cod_depositor_comments
'Adding full bibliography for 4340907--4340911.cif.'
_cod_original_cell_volume        2462.34(19)
_cod_database_code               4340907
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.836
_shelxl_version_number           2013-4
_shelx_res_checksum              69606
_shelx_hkl_checksum              8489