mxn Stacks of Discrete Aromatic Stacks in Solution
Yoshihiro Yamauchi; Yuya Hanaoka; Michito Yoshizawa; Munetaka Akita; Takahiro Ichikawa; Masafumi Yoshio; Takashi Kato; Makoto Fujita; Journal of the American Chemical Society 132 (2010) 9555–9557; doi:10.1021/ja103180z

data_4102669
_publ_contact_author_address
' Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_contact_author_name        'Makoto Fujita'
_publ_section_title
;
 mxn Stacks of Discrete Aromatic Stacks in Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9555
_journal_page_last               9557
_journal_paper_doi               10.1021/ja103180z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C306 H304 N85 O169.9 Pd12'
_chemical_formula_weight         9167.54
_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                110.001(3)
_cell_angle_beta                 105.508(4)
_cell_angle_gamma                99.386(4)
_cell_formula_units_Z            1
_cell_length_a                   22.315(11)
_cell_length_b                   22.885(5)
_cell_length_c                   27.307(7)
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      1.88
_cell_volume                     12118(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 v2.0-2'
_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 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector system'
_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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1546
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            140694
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  23.09
_exptl_absorpt_correction_T_min  2.172
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4646
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2350
_refine_ls_number_reflns         57294
_refine_ls_number_restraints     1282
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.2591
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.006
_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          0.3053
_refine_ls_wR_factor_ref         0.4019
_reflns_number_gt                20654
_reflns_number_total             57294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103180z_si_002.cif
_cod_data_source_block           yamau45
_cod_original_formula_sum        'C306 H304 N85 O169.90 Pd12'
_cod_database_code               4102669