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_1508094
_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         '(C48 H48 N12)2, 2(C8 H10)'
_chemical_formula_sum            'C120 H124 N24'
_chemical_formula_weight         1902.43
_chemical_name_common            cage3c-catenane-xylene
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.733(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.511(9)
_cell_length_b                   16.802(6)
_cell_length_c                   24.782(8)
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.773
_cell_measurement_theta_min      2.424
_cell_volume                     10401(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22439
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008-1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0760P)^2^+8.0561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                5587
_reflns_number_total             8247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.739-s4.cif
_cod_data_source_block           cage3c-catenane-xylene
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1508094