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_4113276
_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            'C80 H84 F8 N4 O4 S24'
_chemical_formula_weight         2086.95
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_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.2210(10)
_cell_angle_beta                 103.7880(10)
_cell_angle_gamma                92.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4868(2)
_cell_length_b                   19.4255(3)
_cell_length_c                   21.1152(4)
_cell_measurement_temperature    153(2)
_cell_volume                     4588.99(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34360
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.8107
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         20871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+3.6704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                11108
_reflns_number_total             20871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044664asi20040903_010715.cif
_cod_data_source_block           nr7
_cod_original_cell_volume        4588.99(13)
_cod_database_code               4113276