#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515075.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_1515075
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         'C60 H40'
_chemical_formula_sum            'C60 H40'
_chemical_formula_weight         760.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-02-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.655(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.9075(4)
_cell_length_b                   8.1405(2)
_cell_length_c                   20.7418(6)
_cell_measurement_reflns_used    8450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.648
_cell_measurement_theta_min      2.932
_cell_volume                     2544.84(12)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Proteum-R'
_diffrn_measurement_method       'ω & φ 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4384
_diffrn_reflns_theta_full        66.21
_diffrn_reflns_theta_max         66.21
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0505
_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)+(0.0964P)²+0.2599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                3596
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20719b.txt
_cod_data_source_block           jxia05_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1515075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C8 C 0.05254(10) 0.65710(18) 0.45290(8) 0.0265(3) Uani 1 1 d .
H8 H 0.0322 0.5474 0.4427 0.032 Uiso 1 1 calc R
C17 C 0.05588(10) 1.34508(18) 0.32955(8) 0.0280(3) Uani 1 1 d .
H17 H 0.0384 1.4558 0.3322 0.034 Uiso 1 1 calc R
C9 C 0.02757(9) 0.77535(18) 0.40236(7) 0.0260(3) Uani 1 1 d .
H9 H -0.0074 0.7448 0.3576 0.031 Uiso 1 1 calc R
C10 C 0.05330(9) 0.93957(18) 0.41645(7) 0.0253(3) Uani 1 1 d .
C20 C 0.20274(9) 1.39880(19) 0.21809(8) 0.0292(4) Uani 1 1 d .
H20 H 0.1795 1.3158 0.1850 0.035 Uiso 1 1 calc R
C15 C 0.11873(10) 1.13955(18) 0.27727(7) 0.0279(3) Uani 1 1 d .
H15 H 0.1462 1.1075 0.2448 0.033 Uiso 1 1 calc R
C18 C 0.03040(10) 1.22707(18) 0.36697(8) 0.0269(3) Uani 1 1 d .
H18 H -0.0026 1.2583 0.3959 0.032 Uiso 1 1 calc R
C13 C 0.05231(9) 1.06169(18) 0.36314(7) 0.0252(3) Uani 1 1 d .
C16 C 0.10705(9) 1.30615(19) 0.28749(7) 0.0265(3) Uani 1 1 d .
C12 C 0.12306(10) 0.86259(18) 0.53409(8) 0.0294(4) Uani 1 1 d .
H12 H 0.1531 0.8945 0.5797 0.035 Uiso 1 1 calc R
C7 C 0.10712(9) 0.69590(19) 0.51870(7) 0.0259(3) Uani 1 1 d .
C14 C 0.09107(10) 1.01952(18) 0.31359(7) 0.0279(3) Uani 1 1 d .
H14 H 0.0986 0.9069 0.3047 0.033 Uiso 1 1 calc R
C4 C 0.16104(9) 0.57004(18) 0.56586(7) 0.0272(3) Uani 1 1 d .
C19 C 0.16104(9) 1.43053(18) 0.26697(7) 0.0274(3) Uani 1 1 d .
C11 C 0.09602(10) 0.98196(18) 0.48424(7) 0.0297(4) Uani 1 1 d .
H11 H 0.1067 1.0944 0.4963 0.036 Uiso 1 1 calc R
C24 C 0.18840(10) 1.57252(19) 0.30640(8) 0.0324(4) Uani 1 1 d .
H24 H 0.1560 1.6081 0.3352 0.039 Uiso 1 1 calc R
C2 C 0.26170(11) 0.34013(19) 0.57743(9) 0.0349(4) Uani 1 1 d .
H2 H 0.2782 0.2438 0.5585 0.042 Uiso 1 1 calc R
C21 C 0.27693(10) 1.48583(19) 0.21705(8) 0.0308(4) Uani 1 1 d .
H21 H 0.3046 1.4596 0.1840 0.037 Uiso 1 1 calc R
C5 C 0.20188(10) 0.60149(19) 0.63525(8) 0.0292(4) Uani 1 1 d .
H5 H 0.1785 0.6844 0.6569 0.035 Uiso 1 1 calc R
C3 C 0.18862(10) 0.42925(19) 0.53924(8) 0.0318(4) Uani 1 1 d .
H3 H 0.1567 0.3945 0.4943 0.038 Uiso 1 1 calc R
C6 C 0.27585(10) 0.51355(19) 0.67280(8) 0.0314(4) Uani 1 1 d .
H6 H 0.3029 0.5384 0.7196 0.038 Uiso 1 1 calc R
C22 C 0.31213(10) 1.61213(19) 0.26391(9) 0.0334(4) Uani 1 1 d .
C23 C 0.26172(11) 1.6622(2) 0.30435(9) 0.0359(4) Uani 1 1 d .
H23 H 0.2778 1.7593 0.3309 0.043 Uiso 1 1 calc R
C28 C 0.40539(11) 0.33637(19) 0.67488(9) 0.0365(4) Uani 1 1 d .
C27 C 0.45342(11) 0.3681(2) 0.74311(9) 0.0387(4) Uani 1 1 d .
H27 H 0.4225 0.3904 0.7745 0.046 Uiso 1 1 calc R
C25 C 0.40596(10) 1.66398(19) 0.27839(9) 0.0350(4) Uani 1 1 d .
C1 C 0.31173(10) 0.38853(19) 0.64309(8) 0.0325(4) Uani 1 1 d .
C29 C 0.45396(11) 0.2819(2) 0.63337(10) 0.0437(4) Uani 1 1 d .
H29 H 0.4232 0.2441 0.5887 0.052 Uiso 1 1 calc R
C26 C 0.54531(11) 0.3674(2) 0.76554(9) 0.0379(4) Uani 1 1 d .
H26 H 0.5761 0.3888 0.8122 0.045 Uiso 1 1 calc R
C30 C 0.45399(11) 1.7180(2) 0.34394(10) 0.0436(4) Uani 1 1 d .
H30 H 0.4230 1.7554 0.3734 0.052 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_1
_geom_angle_site_symmetry_3
C9 C8 C7 121.31(14) . .
C18 C17 C16 121.75(14) . .
C8 C9 C10 120.76(13) . .
C11 C10 C9 117.50(14) . .
C11 C10 C13 118.11(13) . .
C9 C10 C13 123.45(13) . .
C21 C20 C19 121.38(14) . .
C14 C15 C16 121.42(14) . .
C17 C18 C13 121.09(14) . .
C18 C13 C14 116.98(14) . .
C18 C13 C10 123.10(13) . .
C14 C13 C10 118.73(13) . .
C15 C16 C17 116.43(14) . .
C15 C16 C19 120.36(13) . .
C17 C16 C19 122.00(14) . .
C11 C12 C7 121.37(14) . .
C12 C7 C8 116.90(14) . .
C12 C7 C4 119.64(13) . .
C8 C7 C4 122.29(14) . .
C15 C14 C13 121.08(14) . .
C5 C4 C3 116.96(14) . .
C5 C4 C7 122.09(14) . .
C3 C4 C7 119.48(14) . .
C20 C19 C24 116.31(14) . .
C20 C19 C16 122.40(14) . .
C24 C19 C16 119.87(14) . .
C12 C11 C10 120.95(14) . .
C23 C24 C19 121.52(15) . .
C3 C2 C1 121.50(15) . .
C20 C21 C22 121.22(15) . .
C6 C5 C4 120.99(15) . .
C2 C3 C4 120.96(15) . .
C5 C6 C1 121.35(15) . .
C23 C22 C21 116.91(14) . .
C23 C22 C25 121.94(15) . .
C21 C22 C25 120.05(15) . .
C24 C23 C22 121.00(15) . .
C29 C28 C27 116.73(15) . .
C29 C28 C1 119.34(16) . .
C27 C28 C1 122.78(16) . .
C26 C27 C28 120.98(16) . .
C26 C25 C30 116.54(15) 3_676 .
C26 C25 C22 123.21(16) 3_676 .
C30 C25 C22 119.09(16) . .
C2 C1 C6 116.63(14) . .
C2 C1 C28 122.01(16) . .
C6 C1 C28 120.26(15) . .
C30 C29 C28 121.42(17) 3_676 .
C27 C26 C25 121.89(16) . 3_676
C29 C30 C25 121.22(17) 3_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C8 C9 1.385(2) .
C8 C7 1.399(2) .
C17 C18 1.375(2) .
C17 C16 1.407(2) .
C9 C10 1.401(2) .
C10 C11 1.395(2) .
C10 C13 1.483(2) .
C20 C21 1.383(2) .
C20 C19 1.402(2) .
C15 C14 1.389(2) .
C15 C16 1.394(2) .
C18 C13 1.399(2) .
C13 C14 1.400(2) .
C16 C19 1.476(2) .
C12 C11 1.384(2) .
C12 C7 1.398(2) .
C7 C4 1.485(2) .
C4 C5 1.400(2) .
C4 C3 1.402(2) .
C19 C24 1.402(2) .
C24 C23 1.388(2) .
C2 C3 1.384(2) .
C2 C1 1.396(2) .
C21 C22 1.402(2) .
C5 C6 1.385(2) .
C6 C1 1.402(2) .
C22 C23 1.394(2) .
C22 C25 1.486(2) .
C28 C29 1.400(3) .
C28 C27 1.401(2) .
C28 C1 1.485(2) .
C27 C26 1.385(2) .
C25 C26 1.396(3) 3_676
C25 C30 1.401(3) .
C29 C30 1.387(2) 3_676
C26 C25 1.396(3) 3_676
C30 C29 1.387(2) 3_676
