Head-to-Tail and Back-to-Back Dimerization of an Open-Cage Fullerene Derivative through π-π Interaction-Based Self-Assembly.
Liu, Shuming; Zhang, Qianyan; Yu, Yuming; Gan, Liangbing; Organic letters 14 (2012) 4002–4005; doi:10.1021/ol301811p

data_1508344
_publ_section_title
;
 Head-to-Tail and Back-to-Back Dimerization of an Open-Cage Fullerene
 Derivative through \p-\p Interaction-Based Self-Assembly.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              4002
_journal_page_last               4005
_journal_paper_doi               10.1021/ol301811p
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C79 H26 N2 O4, 3(C H Cl3), 0.16(O)'
_chemical_formula_sum            'C82 H29 Cl9 N2 O4.16'
_chemical_formula_weight         1427.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                105.313(5)
_cell_angle_beta                 91.450(4)
_cell_angle_gamma                91.371(4)
_cell_formula_units_Z            2
_cell_length_a                   13.593(3)
_cell_length_b                   14.451(4)
_cell_length_c                   15.435(4)
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.37
_cell_volume                     2921.9(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38627
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.7689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.716
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         13380
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+5.1245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                11631
_reflns_number_total             13380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol301811p_si_002.cif
_cod_data_source_block           sa1731
_cod_original_cell_volume        2921.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508344