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_4118239
_publ_contact_author_name
;
;
_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 ad
_chemical_formula_moiety
'C85 H93 F N16 O12, C90 H90 F2 N16 O12, C H4 O, C H Cl3'
_chemical_formula_sum            'C177 H188 Cl3 F3 N32 O25'
_chemical_formula_weight         3326.94
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-31
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled Sep 28 2011 20:31:00, GUI svn.r3868)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   47.4778(13)
_cell_length_b                   47.4778(13)
_cell_length_c                   17.0113(6)
_cell_measurement_reflns_used    6197
_cell_measurement_temperature    100
_cell_measurement_theta_max      43.569
_cell_measurement_theta_min      3.853
_cell_volume                     33208.5(17)
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23684
_diffrn_reflns_theta_full        52.08
_diffrn_reflns_theta_max         52.08
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_correction_T_min  0.7694
_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    0.998
_exptl_crystal_description       block
_exptl_crystal_F_000             10512
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2163
_refine_ls_number_reflns         12597
_refine_ls_number_restraints     2221
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0678P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                8113
_reflns_number_total             12597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302345n_si_003.cif
_cod_data_source_block           x1007017
_cod_database_code               4118239