#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1515074
loop_
_publ_author_name
'Xia, Jianlong'
'Bacon, Jeffrey W.'
'Jasti, Ramesh'
_publ_section_title
;
 Gram-scale synthesis and crystal structures of [8]- and [10]CPP, and the
 solid-state structure of C60@[10]CPP
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3018
_journal_paper_doi               10.1039/c2sc20719b
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C48 H32'
_chemical_formula_sum            'C48 H32'
_chemical_formula_weight         608.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2012-03-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9325(2)
_cell_length_b                   8.01030(10)
_cell_length_c                   19.3676(3)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.742
_cell_measurement_theta_min      3.705
_cell_volume                     1934.66(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolmanov, et al. 2009)'
_computing_publication_material  'PublCIF v.1.9.5_c (IUCr)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Proteum-R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  multilayer
_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    0.0153
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3374
_diffrn_reflns_theta_full        66.30
_diffrn_reflns_theta_max         66.30
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0414
_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/[σ²(Fo²)+(0.0520P)²+0.7841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3192
_reflns_number_total             3374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20719b.txt
_cod_data_source_block           jxia03a_0m
_cod_database_code               1515074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C11 C 0.13176(11) 0.70935(18) 0.09304(7) 0.0301(3) Uani 1 1 d .
H11 H 0.1405(13) 0.746(2) 0.1429(9) 0.036 Uiso 1 1 d .
C10 C 0.14934(10) 0.54152(17) 0.07955(7) 0.0283(3) Uani 1 1 d .
C13 C 0.20645(11) 0.42328(17) 0.13551(7) 0.0284(3) Uani 1 1 d .
C18 C 0.29974(11) 0.47631(17) 0.18594(7) 0.0296(3) Uani 1 1 d .
H18 H 0.3110 0.5920 0.1958 0.035 Uiso 1 1 calc R
C17 C 0.37572(11) 0.36221(17) 0.22152(7) 0.0303(3) Uani 1 1 d .
H17 H 0.4385 0.4013 0.2552 0.036 Uiso 1 1 calc R
C16 C 0.36206(11) 0.19044(17) 0.20901(7) 0.0289(3) Uani 1 1 d .
C19 C 0.45780(11) 0.08013(17) 0.22372(7) 0.0299(3) Uani 1 1 d .
C24 C 0.55538(12) 0.12470(18) 0.27171(7) 0.0312(3) Uani 1 1 d .
H24 H 0.5553 0.1947 0.3113 0.037 Uiso 1 1 calc R
C23 C 0.65184(12) 0.06836(17) 0.26237(7) 0.0310(3) Uani 1 1 d .
H23 H 0.7168 0.1004 0.2958 0.037 Uiso 1 1 calc R
C22 C 0.65614(11) -0.03493(16) 0.20477(7) 0.0307(3) Uani 1 1 d .
C1 C 0.25021(11) 1.03126(16) -0.17358(7) 0.0303(3) Uani 1 1 d .
C6 C 0.25837(13) 1.09535(18) -0.10507(8) 0.0370(4) Uani 1 1 d .
H6 H 0.3062 1.1852 -0.0878 0.044 Uiso 1 1 calc R
C5 C 0.19819(13) 1.03032(17) -0.06207(8) 0.0363(3) Uani 1 1 d .
H5 H 0.2060 1.0754 -0.0156 0.044 Uiso 1 1 calc R
C4 C 0.12600(11) 0.89928(17) -0.08593(8) 0.0304(3) Uani 1 1 d .
C7 C 0.10530(10) 0.77984(17) -0.03245(7) 0.0288(3) Uani 1 1 d .
C8 C 0.10861(11) 0.60867(17) -0.04669(7) 0.0292(3) Uani 1 1 d .
H8 H 0.0960 0.5719 -0.0948 0.035 Uiso 1 1 calc R
C9 C 0.12980(11) 0.49270(17) 0.00772(7) 0.0294(3) Uani 1 1 d .
H9 H 0.1312 0.3775 -0.0036 0.035 Uiso 1 1 calc R
C14 C 0.18591(11) 0.25164(17) 0.13120(7) 0.0293(3) Uani 1 1 d .
H14 H 0.1187 0.2126 0.1029 0.035 Uiso 1 1 calc R
C15 C 0.26123(11) 0.13752(17) 0.16723(7) 0.0297(3) Uani 1 1 d .
H15 H 0.2446 0.0218 0.1637 0.036 Uiso 1 1 calc R
C2 C 0.16199(11) 0.92740(17) -0.20190(7) 0.0303(3) Uani 1 1 d .
H2 H 0.1434 0.9014 -0.2515 0.036 Uiso 1 1 calc R
C3 C 0.10138(11) 0.86190(17) -0.15924(7) 0.0307(3) Uani 1 1 d .
H3 H 0.0425 0.7908 -0.1798 0.037 Uiso 1 1 calc R
C20 C 0.46195(12) -0.04930(18) 0.17585(8) 0.0360(3) Uani 1 1 d .
H20 H 0.3971 -0.0991 0.1490 0.043 Uiso 1 1 calc R
C21 C 0.55854(12) -0.10604(17) 0.16687(8) 0.0362(3) Uani 1 1 d .
H21 H 0.5588 -0.1949 0.1344 0.043 Uiso 1 1 calc R
C12 C 0.10940(11) 0.82569(17) 0.03815(7) 0.0304(3) Uani 1 1 d .
H12 H 0.0966 0.9386 0.0485 0.037 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C12 C11 C10 120.93(13) .
C12 C11 H11 119.9(10) .
C10 C11 H11 119.1(10) .
C11 C10 C9 117.24(13) .
C11 C10 C13 123.50(12) .
C9 C10 C13 118.14(12) .
C14 C13 C18 117.02(13) .
C14 C13 C10 122.34(12) .
C18 C13 C10 119.10(12) .
C17 C18 C13 120.86(13) .
C17 C18 H18 119.6 .
C13 C18 H18 119.6 .
C18 C17 C16 121.49(13) .
C18 C17 H17 119.3 .
C16 C17 H17 119.3 .
C17 C16 C15 116.82(13) .
C17 C16 C19 119.39(12) .
C15 C16 C19 121.99(12) .
C24 C19 C20 116.22(13) .
C24 C19 C16 122.27(13) .
C20 C19 C16 119.29(12) .
C23 C24 C19 121.02(13) .
C23 C24 H24 119.5 .
C19 C24 H24 119.5 .
C24 C23 C22 121.61(13) .
C24 C23 H23 119.2 .
C22 C23 H23 119.2 .
C23 C22 C21 115.88(13) .
C23 C22 C1 121.26(12) 3_665
C21 C22 C1 120.76(13) 3_665
C6 C1 C2 115.96(13) .
C6 C1 C22 120.77(13) 3_665
C2 C1 C22 121.20(12) 3_665
C5 C6 C1 121.27(13) .
C5 C6 H6 119.4 .
C1 C6 H6 119.4 .
C6 C5 C4 121.08(13) .
C6 C5 H5 119.5 .
C4 C5 H5 119.5 .
C5 C4 C3 116.55(13) .
C5 C4 C7 118.73(13) .
C3 C4 C7 122.26(12) .
C8 C7 C12 116.91(13) .
C8 C7 C4 118.19(12) .
C12 C7 C4 122.93(12) .
C9 C8 C7 121.31(13) .
C9 C8 H8 119.3 .
C7 C8 H8 119.3 .
C8 C9 C10 121.22(13) .
C8 C9 H9 119.4 .
C10 C9 H9 119.4 .
C15 C14 C13 121.51(13) .
C15 C14 H14 119.2 .
C13 C14 H14 119.2 .
C14 C15 C16 120.88(13) .
C14 C15 H15 119.6 .
C16 C15 H15 119.6 .
C3 C2 C1 121.51(13) .
C3 C2 H2 119.2 .
C1 C2 H2 119.2 .
C2 C3 C4 120.72(13) .
C2 C3 H3 119.6 .
C4 C3 H3 119.6 .
C21 C20 C19 121.38(13) .
C21 C20 H20 119.3 .
C19 C20 H20 119.3 .
C20 C21 C22 121.23(13) .
C20 C21 H21 119.4 .
C22 C21 H21 119.4 .
C11 C12 C7 121.20(13) .
C11 C12 H12 119.4 .
C7 C12 H12 119.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.386(2) .
C11 C10 1.400(2) .
C11 H11 0.987(17) .
C10 C9 1.4021(19) .
C10 C13 1.481(2) .
C13 C14 1.3986(19) .
C13 C18 1.402(2) .
C18 C17 1.385(2) .
C18 H18 0.9500 .
C17 C16 1.400(2) .
C17 H17 0.9500 .
C16 C15 1.4057(19) .
C16 C19 1.486(2) .
C19 C24 1.401(2) .
C19 C20 1.401(2) .
C24 C23 1.383(2) .
C24 H24 0.9500 .
C23 C22 1.402(2) .
C23 H23 0.9500 .
C22 C21 1.402(2) .
C22 C1 1.490(2) 3_665
C1 C6 1.400(2) .
C1 C2 1.401(2) .
C1 C22 1.490(2) 3_665
C6 C5 1.383(2) .
C6 H6 0.9500 .
C5 C4 1.399(2) .
C5 H5 0.9500 .
C4 C3 1.403(2) .
C4 C7 1.485(2) .
C7 C8 1.4015(19) .
C7 C12 1.4032(19) .
C8 C9 1.377(2) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C14 C15 1.382(2) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C2 C3 1.384(2) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C20 C21 1.383(2) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C12 H12 0.9500 .
