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_4340910
_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_moiety         'C27 H23 N4 O3 Pd, N O3'
_chemical_formula_sum            'C27 H23 N5 O6 Pd'
_chemical_formula_weight         619.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-08-19
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                84.040(3)
_cell_angle_beta                 81.944(3)
_cell_angle_gamma                75.147(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5393(3)
_cell_length_b                   10.1956(4)
_cell_length_c                   16.2874(6)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    110
_cell_measurement_theta_max      64.43
_cell_measurement_theta_min      2.75
_cell_volume                     1195.18(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'MWPC area detector'
_diffrn_detector_type            'Bruker Hi_Star area detector'
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_collimation    0.5mm
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27189
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.972
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Cu
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.749
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2009/1 (Bruker,2010) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8237.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+4.6327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3512
_reflns_number_total             3826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5008632_si_003.cif
_cod_data_source_block           rh100
_cod_depositor_comments
'Adding full bibliography for 4340907--4340911.cif.'
_cod_database_code               4340910
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C11(H11)
;
_shelx_hkl_checksum              54638
_shelx_res_checksum              22199
_shelxl_version_number           2013-4