#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200630.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_2200630
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1191
_journal_page_last  o1193
_publ_section_title
;
Styrene
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Davies, John E.'
_chemical_name_common  Styrene
_chemical_formula_moiety  'C8 H8'
_chemical_formula_sum  'C8 H8'
_chemical_formula_iupac  'C8 H8'
_chemical_formula_weight  104.14
_chemical_melting_point  242
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y, z-1/2'
_cell_length_a  15.6898(6)
_cell_length_b  10.5854(4)
_cell_length_c  7.5745(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1257.99(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.100
_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
  C1  .73539(6)  .14843(9)  -.06363(12)  .0279(2) Uani d . 1 . . C
  C2  .67816(7)  .24001(10)  -.12281(13)  .0319(3) Uani d . 1 . . C
  H2  .6993(7)  .3088(10)  -.1979(15)  .040(3) Uiso d . 1 . . H
  C3  .59281(7)  .23632(10)  -.07546(14)  .0342(3) Uani d . 1 . . C
  H3  .5524(8)  .3035(11)  -.1194(15)  .043(3) Uiso d . 1 . . H
  C4  .56301(7)  .14089(10)  .03352(13)  .0349(3) Uani d . 1 . . C
  H4  .5009(9)  .1370(10)  .0649(15)  .045(3) Uiso d . 1 . . H
  C5  .61904(7)  .04872(10)  .09343(13)  .0339(3) Uani d . 1 . . C
  H5  .5988(7)  -.0204(11)  .1713(17)  .044(3) Uiso d . 1 . . H
  C6  .70412(7)  .05179(9)  .04508(13)  .0306(3) Uani d . 1 . . C
  H6  .7441(7)  -.0152(12)  .0879(14)  .038(3) Uiso d . 1 . . H
  C7  .82548(7)  .15667(10)  -.11697(14)  .0356(3) Uani d . 1 . . C
  H7  .8381(7)  .2230(12)  -.2019(18)  .052(3) Uiso d . 1 . . H
  C8  .88888(8)  .08554(12)  -.06109(17)  .0443(3) Uani d . 1 . . C
  H8A  .8807(9)  .0176(15)  .0296(19)  .058(4) Uiso d . 1 . . H
  H8B  .9479(9)  .0991(12)  -.1040(17)  .054(4) Uiso d . 1 . . H
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
  C1  .0310(5)  .0302(5)  .0226(4)  -.0044(4)  -.0010(3)  -.0032(4)
  C2  .0374(6)  .0312(5)  .0271(5)  -.0048(4)  -.0003(4)  .0028(4)
  C3  .0345(6)  .0355(6)  .0325(5)  .0015(4)  -.0047(4)  -.0037(4)
  C4  .0292(6)  .0425(6)  .0330(5)  -.0078(4)  .0005(4)  -.0070(4)
  C5  .0383(6)  .0345(6)  .0289(5)  -.0120(4)  .0005(4)  .0008(4)
  C6  .0351(6)  .0297(5)  .0270(5)  -.0030(4)  -.0029(4)  .0007(4)
  C7  .0345(6)  .0394(6)  .0329(5)  -.0065(5)  .0036(4)  .0005(4)
  C8  .0327(6)  .0471(7)  .0532(7)  -.0019(5)  .0029(5)  -.0059(6)
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
  C1 C2 . 1.3954(14) no
  C1 C6 . 1.4018(14) no
  C1 C7 . 1.4727(14) no
  C2 C3 . 1.3868(15) no
  C2 H2 .  .982(12) no
  C3 C4 . 1.3858(15) no
  C3 H3 . 1.009(12) no
  C4 C5 . 1.3895(16) no
  C4 H4 . 1.004(14) no
  C5 C6 . 1.3845(15) no
  C5 H5 .  .992(13) no
  C6 H6 . 1.000(12) no
  C7 C8 . 1.3175(16) no
  C7 H7 .  .973(14) no
  C8 H8A . 1.003(16) no
  C8 H8B .  .992(14) no
_cod_database_code 2200630