Self-Assembled Multi-Component Catenanes: Structural Insights into an Adaptable Class of Molecular Receptors and [2]-Catenanes
Mee-Kyung Chung; Peter S. White; Stephen J. Lee; Marcey L. Waters; Michel R. Gagné; Journal of the American Chemical Society 134 (2012) 11415–11429; doi:10.1021/ja302345n

data_4118237
_publ_section_title
;
 Self-Assembled Multi-Component Catenanes: Structural Insights into an
 Adaptable Class of Molecular Receptors and [2]-Catenanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11415
_journal_page_last               11429
_journal_paper_doi               10.1021/ja302345n
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C75 H79 F N16 O12), 4(O), 8(C5 H5 N)'
_chemical_formula_sum            'C190 H198 F2 N40 O28'
_chemical_formula_weight         3527.88
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-10-29
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled Oct 26 2010 21:03:55, GUI svn.r3310)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.498(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.2050(4)
_cell_length_b                   23.3121(5)
_cell_length_c                   20.2621(4)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.05
_cell_measurement_theta_min      2.89
_cell_volume                     9071.2(3)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            59253
_diffrn_reflns_theta_full        66.66
_diffrn_reflns_theta_max         66.66
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.8779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-AXS Apex2'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2329
_refine_ls_number_reflns         16237
_refine_ls_number_restraints     579
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2468
_reflns_number_gt                11766
_reflns_number_total             16237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302345n_si_001.cif
_cod_data_source_block           x1003025
_cod_database_code               4118237