Engineering Stacks of Aromatic Rings by the Interpenetration of Self-Assembled Coordination Cages
Yoshihiro Yamauchi; Michito Yoshizawa; Makoto Fujita; Journal of the American Chemical Society 130 (2008) 5832–5833; doi:10.1021/ja077783+

data_4111372
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Engineering Stacks of Aromatic Rings by the Interpenetration of
 Self-Assembled Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5832
_journal_page_last               5833
_journal_paper_doi               10.1021/ja077783+
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C122 H149.5 N42 O53.25 Pd6'
_chemical_formula_weight         3690.2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.3490(10)
_cell_angle_beta                 70.2760(10)
_cell_angle_gamma                63.3170(10)
_cell_formula_units_Z            2
_cell_length_a                   18.0961(19)
_cell_length_b                   18.915(2)
_cell_length_c                   26.033(3)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      56.72
_cell_measurement_theta_min      4.41
_cell_volume                     7493.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            86768
_diffrn_reflns_theta_full        28.82
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.8555
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       plate
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.991
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2395
_refine_ls_number_reflns         35382
_refine_ls_number_restraints     3986
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+25.1990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                26204
_reflns_number_total             35382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077783-file004.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        7493.4(14)
_cod_database_code               4111372