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_1506062
_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            'C30 H32 F6 N4 O6 S2'
_chemical_formula_weight         722.72
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.433(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.965(3)
_cell_length_b                   11.125(2)
_cell_length_c                   10.379(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1609.6(5)
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.250
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+2.7143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0610338si20060428_032652.cif
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_cod_original_cell_volume        1609.5(6)
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