#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202456.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_2202456
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1992
_journal_page_last  o1993
_publ_section_title
;
C~60~ thiophene disolvate
;
loop_
_publ_author_name
  'Bond, Andrew D.'
_chemical_name_common  'C60 thiophene solvate'
_chemical_formula_moiety  'C60, 2C4 H4 S'
_chemical_formula_sum  'C68 H8 S2'
_chemical_formula_iupac  'C60, 2C4 H4 S'
_chemical_formula_weight  888.86
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  10.0300(9)
_cell_length_b  10.3536(6)
_cell_length_c  16.7649(13)
_cell_angle_alpha  90.00
_cell_angle_beta  98.817(4)
_cell_angle_gamma  90.00
_cell_volume  1720.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.716
_diffrn_ambient_temperature  120(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1 0.4675(4) 0.1315(4) 0.8521(3) 0.0378(12) Uani d PD 0.40 A 1 S
  C2S 0.4185(5) 0.0002(6) 0.8884(3) 0.0448(18) Uani d PD 0.40 A 1 C
  H2S 0.3616 -0.0014 0.9287 0.054 Uiso calc PR 0.40 A 1 H
  C3S 0.4648(11) -0.1095(12) 0.8569(8) 0.080 Uiso d PD 0.40 A 1 C
  H3S 0.4467 -0.1960 0.8707 0.096 Uiso calc PR 0.40 A 1 H
  C4S 0.5585(5) -0.0615(6) 0.7898(3) 0.0375(17) Uani d PD 0.40 A 1 C
  H4S 0.6052 -0.1150 0.7572 0.045 Uiso calc PR 0.40 A 1 H
  C5S 0.5557(5) 0.0696(6) 0.7903(3) 0.0361(17) Uani d PD 0.40 A 1 C
  H5S 0.6026 0.1206 0.7565 0.043 Uiso calc PR 0.40 A 1 H
  S3 0.4715(3) -0.1296(3) 0.8521(2) 0.0436(9) Uani d PD 0.60 B 2 S
  C4S' 0.5585(5) -0.0615(6) 0.7898(3) 0.0375(17) Uani d PD 0.60 B 2 C
  H4S' 0.6075 -0.1095 0.7556 0.045 Uiso calc PR 0.60 B 2 H
  C5S' 0.5557(5) 0.0696(6) 0.7903(3) 0.0361(17) Uani d PD 0.60 B 2 C
  H5S' 0.6001 0.1261 0.7583 0.043 Uiso calc PR 0.60 B 2 H
  C1S' 0.4600(12) 0.1113(11) 0.8576(8) 0.080 Uiso d PD 0.60 B 2 C
  H1S' 0.4382 0.1966 0.8721 0.096 Uiso calc PR 0.60 B 2 H
  C2S' 0.4185(5) 0.0002(6) 0.8884(3) 0.0448(18) Uani d PD 0.60 B 2 C
  H2S' 0.3617 -0.0007 0.9288 0.054 Uiso calc PR 0.60 B 2 H
  C1 0.7058(6) 0.0451(7) 0.5887(4) 0.0395(18) Uani d . 1 . . C
  C2 0.6721(6) 0.1173(7) 0.5140(4) 0.0372(18) Uani d . 1 . . C
  C3 0.7511(7) 0.2341(6) 0.5212(5) 0.0397(18) Uani d . 1 . . C
  C4 0.8335(7) 0.2358(6) 0.6016(4) 0.0366(17) Uani d . 1 . . C
  C5 0.8058(7) 0.1189(7) 0.6432(4) 0.0356(17) Uani d . 1 . . C
  C6 0.9082(7) 0.0551(7) 0.6918(4) 0.0382(18) Uani d . 1 . . C
  C7 0.9172(7) -0.0830(6) 0.6912(4) 0.0345(17) Uani d . 1 . . C
  C8 0.8240(7) -0.1546(7) 0.6403(4) 0.0365(17) Uani d . 1 . . C
  C9 0.7145(7) -0.0889(7) 0.5875(4) 0.0421(19) Uani d . 1 . . C
  C10 0.6908(6) -0.1573(7) 0.5121(5) 0.0403(18) Uani d . 1 . . C
  C11 0.6592(6) -0.0882(7) 0.4395(4) 0.0341(17) Uani d . 1 . . C
  C12 0.6500(6) 0.0514(7) 0.4412(4) 0.0357(17) Uani d . 1 . . C
  C13 0.7061(6) 0.1029(6) 0.3724(4) 0.0324(16) Uani d . 1 . . C
  C14 0.7810(7) 0.2144(7) 0.3801(4) 0.0388(18) Uani d . 1 . . C
  C15 0.8036(7) 0.2816(6) 0.4556(4) 0.0358(17) Uani d . 1 . . C
  C16 0.9389(8) 0.3343(6) 0.4664(5) 0.043(2) Uani d . 1 . . C
  C17 1.0164(8) 0.3343(6) 0.5417(5) 0.0420(19) Uani d . 1 . . C
  C18 0.9634(7) 0.2857(6) 0.6101(4) 0.0355(17) Uani d . 1 . . C
  C19 1.0716(7) 0.2204(6) 0.6626(4) 0.0381(18) Uani d . 1 . . C
  C20 1.0461(7) 0.1082(7) 0.7024(4) 0.0362(17) Uani d . 1 . . C
  C21 1.1378(7) -0.0005(7) 0.7075(4) 0.0369(16) Uani d . 1 . . C
  C22 1.0587(7) -0.1189(6) 0.6993(4) 0.0344(17) Uani d . 1 . . C
  C23 1.0976(7) -0.2246(6) 0.6571(4) 0.0346(17) Uani d . 1 . . C
  C24 0.9992(8) -0.2971(6) 0.6044(4) 0.0405(18) Uani d . 1 . . C
  C25 0.8639(8) -0.2620(7) 0.5964(5) 0.0439(19) Uani d . 1 . . C
  C26 0.7819(7) -0.2649(7) 0.5161(4) 0.0394(18) Uani d . 1 . . C
  C27 0.8399(7) -0.2995(6) 0.4503(5) 0.0420(19) Uani d . 1 . . C
  C28 0.8077(7) -0.2300(6) 0.3744(4) 0.0367(17) Uani d . 1 . . C
  C29 0.7193(6) -0.1255(6) 0.3695(4) 0.0326(17) Uani d . 1 . . C
  C30 0.7474(6) -0.0090(7) 0.3283(4) 0.0353(16) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1 0.031(2) 0.036(3) 0.048(3) -0.0086(19) 0.012(2) -0.002(2)
  C2S 0.033(4) 0.058(5) 0.046(4) 0.001(4) 0.016(3) -0.003(4)
  C4S 0.028(4) 0.046(4) 0.039(4) 0.007(3) 0.006(3) -0.008(3)
  C5S 0.028(4) 0.050(5) 0.029(4) -0.011(3) 0.000(3) 0.003(3)
  S3 0.0398(19) 0.0389(17) 0.055(2) 0.0116(14) 0.0160(15) 0.0078(14)
  C4S' 0.028(4) 0.046(4) 0.039(4) 0.007(3) 0.006(3) -0.008(3)
  C5S' 0.028(4) 0.050(5) 0.029(4) -0.011(3) 0.000(3) 0.003(3)
  C2S' 0.033(4) 0.058(5) 0.046(4) 0.001(4) 0.016(3) -0.003(4)
  C1 0.017(4) 0.065(5) 0.041(4) 0.000(3) 0.020(3) -0.003(4)
  C2 0.014(3) 0.056(5) 0.041(5) 0.014(3) 0.005(3) -0.001(4)
  C3 0.032(4) 0.034(4) 0.053(5) 0.017(3) 0.009(4) -0.006(3)
  C4 0.038(4) 0.041(4) 0.032(4) 0.012(3) 0.008(3) -0.012(3)
  C5 0.030(4) 0.054(4) 0.026(4) 0.009(3) 0.013(3) -0.008(3)
  C6 0.042(4) 0.052(4) 0.025(4) 0.002(3) 0.019(3) -0.003(3)
  C7 0.043(4) 0.044(4) 0.017(4) -0.004(3) 0.010(3) 0.006(3)
  C8 0.026(4) 0.054(4) 0.033(4) -0.005(3) 0.012(3) 0.013(4)
  C9 0.027(4) 0.064(5) 0.040(5) -0.010(4) 0.021(3) 0.004(4)
  C10 0.017(4) 0.057(5) 0.047(5) -0.018(3) 0.006(3) 0.000(4)
  C11 0.013(3) 0.054(5) 0.033(4) -0.006(3) -0.002(3) 0.001(3)
  C12 0.011(3) 0.056(5) 0.037(4) 0.006(3) -0.004(3) 0.001(3)
  C13 0.022(4) 0.044(4) 0.027(4) 0.011(3) -0.005(3) 0.001(3)
  C14 0.037(4) 0.041(4) 0.038(5) 0.016(3) 0.007(3) 0.011(3)
  C15 0.033(4) 0.033(4) 0.040(5) 0.013(3) 0.001(3) 0.004(3)
  C16 0.055(5) 0.022(4) 0.052(5) 0.009(3) 0.009(4) 0.005(3)
  C17 0.062(5) 0.023(4) 0.039(5) 0.000(3) 0.003(4) 0.001(3)
  C18 0.042(5) 0.028(4) 0.037(4) 0.011(3) 0.007(3) -0.011(3)
  C19 0.043(5) 0.035(4) 0.036(4) 0.000(3) 0.005(4) -0.013(3)
  C20 0.047(4) 0.047(4) 0.013(3) 0.003(4) 0.002(3) -0.015(3)
  C21 0.041(4) 0.045(4) 0.022(3) 0.000(4) -0.002(3) 0.001(3)
  C22 0.035(4) 0.040(4) 0.027(4) -0.005(3) 0.002(3) 0.009(3)
  C23 0.036(4) 0.036(4) 0.032(4) 0.000(3) 0.004(3) 0.016(3)
  C24 0.055(5) 0.028(4) 0.037(4) -0.002(3) 0.001(4) 0.015(3)
  C25 0.047(5) 0.040(4) 0.045(5) -0.016(4) 0.010(4) 0.017(4)
  C26 0.030(4) 0.049(4) 0.037(5) -0.019(3) -0.001(4) 0.002(3)
  C27 0.039(5) 0.023(4) 0.061(5) -0.013(3) -0.003(4) -0.003(3)
  C28 0.035(4) 0.036(4) 0.035(4) -0.013(3) -0.005(3) -0.013(3)
  C29 0.020(4) 0.042(4) 0.033(4) -0.010(3) -0.005(3) -0.002(3)
  C30 0.023(3) 0.056(4) 0.023(3) -0.005(3) -0.010(3) 0.004(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C5S . 1.596(7) ?
  S1 C2S . 1.597(8) ?
  C2S C3S . 1.363(13) ?
  C2S H2S . 0.950 ?
  C3S C4S . 1.649(17) ?
  C3S H3S . 0.950 ?
  C4S C5S . 1.358(9) ?
  C4S H4S . 0.950 ?
  C5S H5S . 0.950 ?
  C1S' H1S' . 0.950 ?
  C1 C9 . 1.390(10) ?
  C1 C2 . 1.453(10) ?
  C1 C5 . 1.464(10) ?
  C2 C12 . 1.387(9) ?
  C2 C3 . 1.440(10) ?
  C3 C15 . 1.380(10) ?
  C3 C4 . 1.469(10) ?
  C4 C18 . 1.388(10) ?
  C4 C5 . 1.445(10) ?
  C5 C6 . 1.378(10) ?
  C6 C7 . 1.432(10) ?
  C6 C20 . 1.473(10) ?
  C7 C8 . 1.381(9) ?
  C7 C22 . 1.453(10) ?
  C8 C25 . 1.425(10) ?
  C8 C9 . 1.468(10) ?
  C9 C10 . 1.436(10) ?
  C10 C11 . 1.406(10) ?
  C10 C26 . 1.436(10) ?
  C11 C12 . 1.448(10) ?
  C11 C29 . 1.451(10) ?
  C12 C13 . 1.459(10) ?
  C13 C14 . 1.373(10) ?
  C13 C30 . 1.467(9) ?
  C14 C15 . 1.433(10) ?
  C14 C23 3_756 1.454(10) ?
  C15 C16 . 1.448(10) ?
  C16 C17 . 1.378(10) ?
  C16 C24 3_756 1.472(10) ?
  C17 C18 . 1.427(10) ?
  C17 C27 3_756 1.472(10) ?
  C18 C19 . 1.455(10) ?
  C19 C20 . 1.382(10) ?
  C19 C28 3_756 1.447(10) ?
  C20 C21 . 1.448(9) ?
  C21 C30 3_756 1.382(9) ?
  C21 C22 . 1.455(9) ?
  C22 C23 . 1.391(9) ?
  C23 C24 . 1.433(10) ?
  C23 C14 3_756 1.454(10) ?
  C24 C25 . 1.391(10) ?
  C24 C16 3_756 1.472(10) ?
  C25 C26 . 1.467(10) ?
  C26 C27 . 1.370(10) ?
  C27 C28 . 1.454(10) ?
  C27 C17 3_756 1.472(10) ?
  C28 C29 . 1.393(9) ?
  C28 C19 3_756 1.447(10) ?
  C29 C30 . 1.439(9) ?
  C30 C21 3_756 1.382(9) ?