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_4111373
_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            'C132 H283 N35.5 O51.5 Pd6'
_chemical_formula_weight         3815.33
_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                106.748(2)
_cell_angle_beta                 110.284(2)
_cell_angle_gamma                101.930(2)
_cell_formula_units_Z            2
_cell_length_a                   22.152(3)
_cell_length_b                   22.625(3)
_cell_length_c                   25.961(3)
_cell_measurement_reflns_used    7804
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.26
_cell_volume                     10985(2)
_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 0.766
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1292
_diffrn_reflns_av_sigmaI/netI    0.3823
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95280
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.8981
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             3787
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1589
_refine_ls_number_reflns         42078
_refine_ls_number_restraints     661
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.2435
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1608P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3181
_refine_ls_wR_factor_ref         0.3655
_reflns_number_gt                14555
_reflns_number_total             42078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077783-file005.cif
_cod_data_source_block           yamau12
_cod_original_formula_sum        'C132 H283 N35.50 O51.50 Pd6'
_cod_database_code               4111373