An M2L4 Molecular Capsule with an Anthracene Shell: Encapsulation of Large Guests up to 1 nm
Norifumi Kishi; Zhiou Li; Kenji Yoza; Munetaka Akita; Michito Yoshizawa; Journal of the American Chemical Society 133 (2011) 11438–11441; doi:10.1021/ja2037029

data_4106469
_publ_contact_author             'Michito Yoshizawa'
_publ_contact_author_email       yoshizawa.m.ac@m.titech.ac.jp
_publ_section_title
;
 An M2L4 Molecular Capsule with an Anthracene Shell: Encapsulation of
 Large Guests up to 1 nm
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11438
_journal_page_last               11441
_journal_paper_doi               10.1021/ja2037029
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C213.5 H160 N12 O47 Pd2'
_chemical_formula_weight         3858.34
_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                88.798(2)
_cell_angle_beta                 69.6620(10)
_cell_angle_gamma                81.0410(10)
_cell_formula_units_Z            2
_cell_length_a                   20.323(2)
_cell_length_b                   23.546(2)
_cell_length_c                   24.072(2)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    93
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.21
_cell_volume                     10662.3(16)
_computing_cell_refinement       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'Brukre SHELXTL (Bruker AXS,2008)'
_computing_publication_material  'Bruker XCIF (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56805
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9550
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             3986
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2725
_refine_ls_number_reflns         42310
_refine_ls_number_restraints     4409
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3252
_reflns_number_gt                26483
_reflns_number_total             42310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2037029_si_003.cif
_cod_data_source_block           nk264F
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C213.50 H160 N12 O47 Pd2'
_cod_database_code               4106469