'Corannulene and its pentaalkylated derivative form stable solid-state complexes with pristine C60-fullerene'
Louise N. Dawe; Tayel AlHujran; Ahn-Huu Tran; Jason I. Mercer; Edward A. Jackson; Lawrence T.Scott; Paris E. Georghiou; Chem.Commun. 48 (2012) 5563–; doi:10.1039/c2cc30652b

data_7107748
_publ_section_title
;
 'Corannulene and its pentaalkylated derivative form stable solid-state
 complexes with pristine C60-fullerene'
;
_journal_name_full               Chem.Commun.
_journal_page_first              5563
_journal_paper_doi               10.1039/c2cc30652b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C40 H50, C60, 1.5(C6 H4 Cl2)'
_chemical_formula_sum            'C109 H56 Cl3'
_chemical_formula_weight         1472.00
_chemical_name_systematic
;
?
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.783(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.975(6)
_cell_length_b                   15.264(4)
_cell_length_c                   23.000(7)
_cell_measurement_reflns_used    2331
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.1765
_cell_measurement_theta_min      3.6211
_cell_volume                     6825(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.,2008, A64, 112-122)'
_computing_structure_solution    'SHELXD (Acta Cryst., 2002 D58, 1772-1779.)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35649
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_process_details
'TWINABS-Bruker Nonius-Ratio of min to max apparent transmission: 0.788091'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1675
_refine_ls_number_reflns         14175
_refine_ls_number_restraints     5610
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.1184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+27.9008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3145
_refine_ls_wR_factor_ref         0.3355
_reflns_number_gt                8228
_reflns_number_total             14175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30652b.txt
_cod_data_source_block           2
_cod_database_code               7107748