Engineering Double to Quintuple Stacks of a Polarized Aromatic in Confined Cavities
Yoshihiro Yamauchi; Michito Yoshizawa; Munetaka Akita; Makoto Fujita; Journal of the American Chemical Society 132 (2010) 960–966; doi:10.1021/ja904063r

data_4101801
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Engineering Double to Quintuple Stacks of a Polarized Aromatic in
 Confined Cavities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              960
_journal_page_last               966
_journal_paper_doi               10.1021/ja904063r
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C122.5 H120 N35.5 O45 Pd6'
_chemical_formula_weight         3434.92
_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                 100.48(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.336(20)
_cell_length_b                   37.32(3)
_cell_length_c                   27.17(3)
_cell_measurement_temperature    90(2)
_cell_volume                     19279(3)
_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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.2351
_diffrn_reflns_av_sigmaI/netI    0.4240
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            145498
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6958
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.317
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1515
_refine_ls_number_reflns         47851
_refine_ls_number_restraints     526
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.4192
_refine_ls_R_factor_gt           0.1887
_refine_ls_shift/su_max          0.003
_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          0.4415
_refine_ls_wR_factor_ref         0.5792
_reflns_number_gt                10821
_reflns_number_total             47851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904063r_si_002.cif
_cod_data_source_block           yamau16p21c
_cod_original_cell_volume        19278(32)
_cod_original_formula_sum        'C122.50 H120 N35.50 O45 Pd6'
_cod_database_code               4101801