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_4118264
_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, C36 H32 N4, 6(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C78 H84 F36 N12 O6 P6'
_chemical_formula_weight         2155.39
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-27
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.905(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.7648(17)
_cell_length_b                   11.0431(6)
_cell_length_c                   33.1123(16)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      61.23
_cell_measurement_theta_min      4.28
_cell_volume                     10587.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38858
_diffrn_reflns_theta_full        61.97
_diffrn_reflns_theta_max         61.97
_diffrn_reflns_theta_min         4.00
_diffrn_source                   microsource
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.5197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2008/1 (Bruker,2008) was used for absorption correction.
 R(int) was 0.1079 before and 0.0589 after correction.
 The Ratio of minimum to maximum transmission is 0.690998537429.
 The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         15805
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1045
_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^)+(0.1844P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2938
_refine_ls_wR_factor_ref         0.3165
_reflns_number_gt                9101
_reflns_number_total             15805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3037355_si_005.cif
_cod_data_source_block           n1208
_cod_original_cell_volume        10587.8(9)
_cod_database_code               4118264
_smtbx_masks_special_details
;
Total solvent accessible volume / cell = 2417.3 Ang^3^ [22.8%]
Total electron count / cell = 733.2

The solvent void contains one PF6 anion which is required to balance the
charge of the catenane.  This anion is disordered with several solvent
molecules and could not be adequately resolved.  The formula reported here
includes the correct number of anions and the number of ordered solvent
acetone molecules.
;