Lamellar Assembly of Conical Molecules Possessing a Fullerene Apex in Crystals and Liquid Crystals
Yu-Wu Zhong; Yutaka Matsuo; Eiichi Nakamura; Journal of the American Chemical Society 129 (2007) 3052–3053; doi:10.1021/ja068780k

data_4109186
_publ_contact_author             'MATSUO, Yutaka'
_publ_contact_author_email       matsuo@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Lamellar Assembly of Conical Molecules Possessing a Fullerene Apex in
 Crystals and Liquid Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3052
_journal_page_last               3053
_journal_paper_doi               10.1021/ja068780k
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C131 H98 Si5'
_chemical_formula_sum            'C131 H98 Si5'
_chemical_formula_weight         1812.54
_chemical_name_systematic
;
 C60(C6H4CCSiMe2Bu)5Me
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-12-08T11:26:24-00:00
_cell_angle_alpha                90
_cell_angle_beta                 100.44
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.546
_cell_length_b                   17.643
_cell_length_c                   32.427
_cell_measurement_reflns_used    79780
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.21
_cell_measurement_wavelength     0.71073
_cell_volume                     10434.692
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       Xpress(MacScience)
_computing_data_reduction        'Denzo and Scalepack(HKL)'
_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 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Imaging Plate'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19418
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       prism
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.15
_refine_ls_extinction_coef       0.022(3)
_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   1.598
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         19418
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.744
_refine_ls_R_factor_all          0.2582
_refine_ls_R_factor_gt           0.182
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.005
_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          0.4432
_refine_ls_wR_factor_ref         0.5014
_reflns_number_gt                8741
_reflns_number_total             19418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068780ksi20070126_063004.cif
_cod_data_source_block           global
_cod_original_cell_volume        10434.7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4109186