Recognition, Encapsulation, and Selective Fluorescence Sensing of Nitrate Anion by Neutral C3-Symmetric Tripodal Podands Bearing Amide Functionality
Ashutosh S. Singh; Shih-Sheng Sun; Journal of Organic Chemistry 77 (2012) 1880–1890; doi:10.1021/jo202502f

data_4026981
_publ_contact_author_email       SSSUN@CHEM.SINICA.EDU.TW
_publ_contact_author_name        'Shih-Sheng Sun'
_publ_section_title
;
 Recognition, Encapsulation, and Selective Fluorescence Sensing of Nitrate
 Anion by Neutral C3-Symmetric Tripodal Podands Bearing Amide
 Functionality
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1880
_journal_page_last               1890
_journal_paper_doi               10.1021/jo202502f
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C45 H39 I3 N5 O9'
_chemical_formula_sum            'C45 H39 I3 N5 O9'
_chemical_formula_weight         1174.51
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.4491(18)
_cell_length_b                   15.4491(18)
_cell_length_c                   11.464(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2369.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            cololress
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.11
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_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.414
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+6.7836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                1856
_reflns_number_total             2775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo202502f_si_001_1.cif
_cod_data_source_block           complex4a
_cod_original_cell_volume        2369.7(7)
_cod_original_sg_symbol_Hall     '-P  3'
_cod_database_code               4026981