Push-pull [2]pseudorotaxanes. Electronic control of threading by switching ON/OFF an intramolecular charge transfer.
Vella, Sarah J.; Tiburcio, Jorge; Gauld, James W.; Loeb, Stephen J.; Organic letters 8 (2006) 3421–3424; doi:10.1021/ol0610338

data_1506063
_publ_section_title
;
 Push-pull [2]pseudorotaxanes. Electronic control of threading by
 switching ON/OFF an intramolecular charge transfer.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              3421
_journal_page_last               3424
_journal_paper_doi               10.1021/ol0610338
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C36 H40 F12 N6 O12 S4'
_chemical_formula_weight         1104.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.169(4)
_cell_angle_gamma                90.00
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_cell_length_a                   16.398(4)
_cell_length_b                   19.247(5)
_cell_length_c                   7.534(2)
_cell_measurement_temperature    120(2)
_cell_volume                     2315.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21708
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.319
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1111P)^2^+2.0946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                2825
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0610338si20060428_032711.cif
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