Highly Selective Fluorescent Recognition of Sulfate in Water by Two Rigid Tetrakisimidazolium Macrocycles with Peripheral Chains
Hongjun Zhou; Yinsong, Zhao; Ge Gao; Shiqing Li; Jingbo Lan; Jingsong You; Journal of the American Chemical Society 135 (2013) 14908–14911; doi:10.1021/ja406638b

data_4120912
_publ_contact_author_name
;
;
_publ_section_title
;
 Highly Selective Fluorescent Recognition of Sulfate in Water by Two Rigid
 Tetrakisimidazolium Macrocycles with Peripheral Chains
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14908
_journal_page_last               14911
_journal_paper_doi               10.1021/ja406638b
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'O4 S, 2(C2 F6 N O4 S2), 2(C42 H44 N14 O10)'
_chemical_formula_sum            'C88 H88 F12 N30 O32 S5'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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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.
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_computing_publication_material
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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.
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SHELXH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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  1 omega  -18.00   14.90   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -23.00   12.00   0.7000   25.0000
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  3 omega  -67.00  -36.90   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega   11.00   38.30   0.7000   25.0000
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  5 omega  -19.00   24.40   0.7000   25.0000
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  6 omega   33.00   88.30   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174   57.0000 -120.0000 79

  7 omega   -5.00   89.50   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174   37.0000    0.0000 135

  8 omega   -1.00   92.10   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174   37.0000 -150.0000 133

  9 omega  -33.00   37.00   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174  -57.0000   60.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_orient_matrix_UB_22      0.0274724000
_diffrn_orient_matrix_UB_23      -0.0165823000
_diffrn_orient_matrix_UB_31      0.0138002000
_diffrn_orient_matrix_UB_32      0.0333634000
_diffrn_orient_matrix_UB_33      0.0350178000
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'Enhance (Mo) x-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
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_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1580
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406638b_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        5899.4(4)
_cod_database_code               4120912
_chemical_oxdiff_formula         C12H14N2O4
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