Stacking of Molecules Possessing a Fullerene Apex and a Cup-Shaped Cavity Connected by a Silicon Connection
Yutaka Matsuo; Ayako Muramatsu; Ryo Hamasaki; Norihiro Mizoshita; Takashi Kato; Eiichi Nakamura; Journal of the American Chemical Society 126 (2004) 432–433; doi:10.1021/ja038816y

data_4112141
_publ_contact_author             'Nakamura, E.'
_publ_contact_author_email       nakamura@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Stacking of Molecules Possessing a Fullerene Apex and a Cup-Shaped Cavity
 Connected by a Silicon Connection
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              432
_journal_page_last               433
_journal_paper_doi               10.1021/ja038816y
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C108 H69 Cl9 Si5'
_chemical_formula_structural     'C108 H69 CL9 SI5'
_chemical_formula_sum            'C108 H69 Cl9 Si5'
_chemical_formula_weight         1826.238
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-02-01T17:45:14-00:00
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9910(16)
_cell_length_b                   19.907(2)
_cell_length_c                   23.959(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     8580.8(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7945
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(10)
_refine_ls_extinction_coef       0.0102(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1311P)^2^+5.1350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                6750
_reflns_number_total             7945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038816ysi20031001_103504.cif
_cod_data_source_block           PhSi
_cod_original_cell_volume        8580.8(17)
_cod_database_code               4112141