Controlling Switching in Bistable [2]Catenanes by Combining Donor-Acceptor and Radical-Radical Interactions
Zhixue Zhu; Albert C. Fahrenbach; Hao Li; Jonathan C. Barnes; Zhichang Liu; Scott M. Dyar; Huacheng Zhang; Juying Lei; Raanan Carmieli; Amy A. Sarjeant; Charlotte L. Stern; Michael R. Wasielewski; J. Fraser Stoddart; Journal of the American Chemical Society 134 (2012) 11709–11720; doi:10.1021/ja3037355

data_4118261
_publ_section_title
;
 Controlling Switching in Bistable [2]Catenanes by Combining
 Donor-Acceptor and Radical-Radical Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11709
_journal_page_last               11720
_journal_paper_doi               10.1021/ja3037355
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C36 H40 N8 O4, 2(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C42 H49 F12 N11 O4 P2'
_chemical_formula_weight         1061.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 106.054(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4526(7)
_cell_length_b                   26.2634(15)
_cell_length_c                   13.1445(8)
_cell_measurement_reflns_used    7232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.96
_cell_measurement_theta_min      3.18
_cell_volume                     4794.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            37075
_diffrn_reflns_theta_full        65.14
_diffrn_reflns_theta_max         65.14
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         7881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0966P)^2^+6.6105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                5896
_reflns_number_total             7881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3037355_si_002.cif
_cod_data_source_block           n1202
_cod_database_code               4118261