Octupole-like Supramolecular Aggregates of Conical Iron Fullerene Complexes into a Three-Dimensional Liquid Crystalline Lattice
Chang-Zhi Li; Yutaka Matsuo; Eiichi Nakamura; Journal of the American Chemical Society 132 (2010) 15514–15515; doi:10.1021/ja1073933

data_4103459
_publ_section_title
;
 Octupole-like Supramolecular Aggregates of Conical Iron Fullerene
 Complexes into a Three-Dimensional Liquid Crystalline Lattice
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15514
_journal_page_last               15515
_journal_paper_doi               10.1021/ja1073933
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C146 H111 Fe1 Si5'
_chemical_formula_sum            'C181 H198 Fe Si5'
_chemical_formula_weight         2569.69
_chemical_name_systematic
;
 CpFeMe5C60MeAr5
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-11
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.5806(7)
_cell_length_b                   30.5806(7)
_cell_length_c                   68.5594(15)
_cell_measurement_temperature    120(2)
_cell_volume                     64115(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            309237
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             22080
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00005(2)
_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   1.815
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         36740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.815
_refine_ls_R_factor_all          0.2529
_refine_ls_R_factor_gt           0.1418
_refine_ls_shift/su_max          14.154
_refine_ls_shift/su_mean         0.202
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3524
_refine_ls_wR_factor_ref         0.3835
_reflns_number_gt                14703
_reflns_number_total             36740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1073933_si_001.cif
_cod_data_source_block           CpFedecaC12
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C181 H198 Fe1 Si5'
_cod_database_code               4103459