Controlling the Fluorescence Response of PET Sensors via the Metal-Ion π-Contacting Ability of the Fluorophore: Coumarin, a Weaker π Contacter.
Nugent, Joseph W.; Reibenspies, Joseph H.; Hancock, Robert D.; Inorganic chemistry 54 (2015) 9976–9988; doi:10.1021/acs.inorgchem.5b01766

data_4346614
_publ_section_title
;
 Controlling the Fluorescence Response of PET Sensors via the Metal-Ion
 \p-Contacting Ability of the Fluorophore: Coumarin, a Weaker \p
 Contacter.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9976
_journal_page_last               9988
_journal_paper_doi               10.1021/acs.inorgchem.5b01766
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C24 H23 Ag N4 O7'
_chemical_formula_sum            'C24 H23 Ag N4 O7'
_chemical_formula_weight         587.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                103.543(3)
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_cell_length_a                   9.0804(5)
_cell_length_b                   11.6555(6)
_cell_length_c                   11.9969(7)
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_cell_measurement_theta_min      2.236
_cell_volume                     1133.51(11)
_computing_cell_refinement       'SAINT (Bruker AXS Inc.)'
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_computing_data_reduction        'SAINT (Bruker AXS Inc.)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0798 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.8006.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_size_min          0.182
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10864
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_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9517
_reflns_number_total             10864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01766_si_004.cif
_cod_data_source_block           rh111
_cod_database_code               4346614
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.593
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,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), C11(H11), C12(H12),
 C15(H15), C18(H18), C21(H21)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              628
_shelx_hkl_checksum              67864
_olex2_submission_special_instructions 'No special instructions were received'