'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_7107747
_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         '1.0(C60), C20 H10'
_chemical_formula_sum            'C80 H10'
_chemical_formula_weight         970.96
_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                 110.768(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0695(10)
_cell_length_b                   18.6034(15)
_cell_length_c                   17.3068(13)
_cell_measurement_reflns_used    23591
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.3
_cell_volume                     3934.5(6)
_computing_cell_refinement
'FS-PROCESS-CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'FS-PROCESS-CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.,2008, A64, 112-122)'
_computing_structure_solution    'SHELXD (Acta Cryst., 2002 D58, 1772-1779.)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35719
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1637
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     2221
_refine_ls_restrained_S_all      2.127
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1551
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4545
_refine_ls_wR_factor_ref         0.4859
_reflns_number_gt                5076
_reflns_number_total             7297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30652b.txt
_cod_data_source_block           C60-1
_cod_original_cell_volume        3934.5(5)
_cod_database_code               7107747