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_4106351
_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            'C20 H14 I2 N4 Zn'
_chemical_formula_weight         629.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7312(19)
_cell_length_b                   11.277(2)
_cell_length_c                   18.980(4)
_cell_measurement_reflns_used    4008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.15
_cell_volume                     2027.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.2170
_diffrn_reflns_av_sigmaI/netI    0.2480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12160
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.270
_exptl_absorpt_correction_T_max  0.69839
_exptl_absorpt_correction_T_min  0.34355
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'A.L.Spek (2003) J. Appl. Cryst. 36, 7-13'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                1650
_reflns_number_total             4284
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja2030273_si_004.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        2027.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106351