First synthesis of a highly symmetrical decakis-adduct of fullerene dimer C120
Fujiwara, Koichi; Komatsu, Koichi; Chemical Communications  (2001) 1986–; doi:10.1039/b105191c

data_7115023
_publ_section_title
;
 First synthesis of a highly symmetrical decakis-adduct of fullerene dimer
 C120
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1986
_journal_paper_doi               10.1039/b105191c
_journal_year                    2001
_chemical_formula_sum            'C214 H120 Cl4 O40'
_chemical_formula_weight         3472.90
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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                105.2880(10)
_cell_angle_beta                 100.5310(10)
_cell_angle_gamma                93.2270(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4234(7)
_cell_length_b                   14.5285(7)
_cell_length_c                   19.5453(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3860.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27583
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.170
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0000(5)
_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   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         17551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          8.788
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                10212
_reflns_number_total             17551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105191c.txt
_cod_data_source_block           decayz
_cod_database_code               7115023