Supramolecular complexation of [60]fullerene with hexahomotrioxacalix[3]naphthalenes: a new class of naphthalene-based calixarenes
Shehadeh Mizyed; Muhammad Ashram; David O. Miller; Paris E. Georghiou; J. Chem. Soc., Perkin Trans. 2  (2001) 1916–1919; doi:10.1039/b105019m

data_7204173
_publ_section_title
;
 Supramolecular complexation of [60]fullerene with
 hexahomotrioxacalix[3]naphthalenes: a new class of naphthalene-based
 calixarenes
;
_journal_issue                   10
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              1916
_journal_page_last               1919
_journal_paper_doi               10.1039/b105019m
_journal_year                    2001
_chemical_formula_sum            'C108 H54 O6'
_chemical_formula_weight         1447.51
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.136(2)
_cell_length_b                   23.136(2)
_cell_length_c                   17.217(3)
_cell_measurement_temperature    193(2)
_cell_volume                     7981.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14183
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9326
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.471
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.471
_refine_ls_R_factor_all          0.2501
_refine_ls_R_factor_gt           0.1540
_refine_ls_shift/su_max          0.002
_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          0.4060
_refine_ls_wR_factor_ref         0.4622
_reflns_number_gt                1744
_reflns_number_total             3647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105019m.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        7980.9(16)
_cod_database_code               7204173