Pairwise Selective Formation of Aromatic Stacks in a Coordination Cage
Takashi Murase; Kosuke Otsuka; Makoto Fujita; Journal of the American Chemical Society 132 (2010) 7864–7865; doi:10.1021/ja103109z

data_4102535
_publ_section_title
;
 Pairwise Selective Formation of Aromatic Stacks in a Coordination Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7864
_journal_page_last               7865
_journal_paper_doi               10.1021/ja103109z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C136 H166 N39 O76 Pd6'
_chemical_formula_weight         4201.48
_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                108.5070(10)
_cell_angle_beta                 91.2740(10)
_cell_angle_gamma                90.7320(10)
_cell_formula_units_Z            2
_cell_length_a                   16.9004(18)
_cell_length_b                   20.028(2)
_cell_length_c                   30.412(3)
_cell_measurement_reflns_used    8755
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.207
_cell_measurement_theta_min      2.399
_cell_volume                     9757.0(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            114840
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4278
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.194
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2176
_refine_ls_number_reflns         45668
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1430P)^2^+41.4450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                33789
_reflns_number_total             45668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103109z_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        9757.3(18)
_cod_database_code               4102535