Tetra-TTF Calix[4]pyrrole: A Rationally Designed Receptor for Electron-Deficient Neutral Guests
Kent A. Nielsen; Won-Seob Cho; Jan O. Jeppesen; Vincent M. Lynch; Jan Becher; Jonathan L. Sessler; Journal of the American Chemical Society 126 (2004) 16296–16297; doi:10.1021/ja044664a

data_4113275
_publ_section_title
;
 Tetra-TTF Calix[4]pyrrole: A Rationally Designed Receptor for
 Electron-Deficient Neutral Guests
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16296
_journal_page_last               16297
_journal_paper_doi               10.1021/ja044664a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C76 H62 N4 O6 S24'
_chemical_formula_weight         1896.74
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                77.351(2)
_cell_angle_beta                 89.665(3)
_cell_angle_gamma                69.520(8)
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_cell_length_a                   9.3410(9)
_cell_length_b                   12.8900(12)
_cell_length_c                   21.742(4)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.395
_diffrn_measured_fraction_theta_max 0.395
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3311
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.585
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_exptl_crystal_F_000             978
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.987
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3311
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_refine_ls_shift/su_mean         0.132
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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