Formation of a Strandlike Polycatenane of Icosahedral Cages for Reversible One-Dimensional Encapsulation of Guests
Johanna Heine; Jörn Schmedt auf der Günne; Stefanie Dehnen; Journal of the American Chemical Society 133 (2011) 10018–10021; doi:10.1021/ja2030273

data_4106350
_publ_section_title
;
 Formation of a Strandlike Polycatenane of Icosahedral Cages for
 Reversible One-Dimensional Encapsulation of Guests
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10018
_journal_page_last               10021
_journal_paper_doi               10.1021/ja2030273
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C36 H24 Cl6 N12 Zn3'
_chemical_formula_weight         1033.48
_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                 100.533(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.668(3)
_cell_length_b                   14.4026(7)
_cell_length_c                   31.108(3)
_cell_measurement_reflns_used    8865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.63
_cell_measurement_theta_min      2.66
_cell_volume                     14390(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w-scan
_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  0.1562
_diffrn_reflns_av_sigmaI/netI    0.3648
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            48285
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.3236
_exptl_absorpt_correction_T_min  0.2797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.498
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         15117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.498
_refine_ls_R_factor_all          0.2307
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2906
_reflns_number_total             15117
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja2030273_si_003.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4106350