Triply interlocked covalent organic cages.
Hasell, Tom; Wu, Xiaofeng; Jones, James T. A.; Bacsa, John; Steiner, Alexander; Mitra, Tamoghna; Trewin, Abbie; Adams, Dave J.; Cooper, Andrew I.; Nature chemistry 2 (2010) 750–755; doi:10.1038/nchem.739

data_1508092
_publ_section_title
;
 Triply interlocked covalent organic cages.
;
_journal_issue                   9
_journal_name_full               'Nature chemistry'
_journal_page_first              750
_journal_page_last               755
_journal_paper_doi               10.1038/nchem.739
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         '(C54 H60 N12)2, 7(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C115 H154 N24 O10'
_chemical_formula_weight         2032.62
_chemical_name_common            cage3a-catenane
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.043(3)
_cell_length_b                   20.043(3)
_cell_length_c                   55.912(11)
_cell_measurement_reflns_used    1724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.54
_cell_measurement_theta_min      2.30
_cell_volume                     19452(6)
_computing_cell_refinement       'SAINT v6.45a (Bruker, 2005)'
_computing_data_collection       'SMART v.5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT v6.45a (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX detector'
_diffrn_measurement_method       '\w scans with a narrow frame width'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            19959
_diffrn_reflns_theta_full        20.41
_diffrn_reflns_theta_max         20.41
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008-1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00023(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.3396
_reflns_number_gt                1263
_reflns_number_total             2150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.739-s2.cif
_cod_data_source_block           cage3a-catenane
_cod_original_cell_volume        19452(5)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               1508092