#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200864.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_2200864
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o331
_journal_page_last  o333
_publ_section_title
;
\a-Methylstyrene
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Davies, John E.'
_chemical_name_common  \a-methylstyrene
_chemical_formula_moiety  'C9 H10'
_chemical_formula_sum  'C9 H10'
_chemical_formula_iupac  'C9 H10'
_chemical_formula_weight  118.17
_chemical_melting_point  250
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  5.7950(10)
_cell_length_b  7.8290(10)
_cell_length_c  15.8200(10)
_cell_angle_alpha  90.00
_cell_angle_beta  93.230(10)
_cell_angle_gamma  90.00
_cell_volume  716.60(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.095
_diffrn_ambient_temperature  180(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  .0133(5)  .1575(3)  .22612(18)  .0411(10) Uani d . 1 . . C
  C2  .1594(5)  .0765(4)  .2865(2)  .0529(11) Uani d . 1 . . C
  H2  .2931  .0192  .2690  .064 Uiso calc R 1 . . H
  C3  .1140(6)  .0778(4)  .3716(2)  .0579(11) Uani d . 1 . . C
  H3  .2161  .0216  .4116  .070 Uiso calc R 1 . . H
  C4  -.0787(6)  .1603(4)  .3982(2)  .0593(11) Uani d . 1 . . C
  H4  -.1095  .1618  .4565  .071 Uiso calc R 1 . . H
  C5  -.2261(6)  .2404(4)  .3398(2)  .0563(11) Uani d . 1 . . C
  H5  -.3602  .2967  .3576  .068 Uiso calc R 1 . . H
  C6  -.1790(6)  .2391(4)  .2549(2)  .0535(11) Uani d . 1 . . C
  H6  -.2817  .2960  .2153  .064 Uiso calc R 1 . . H
  C7  .0638(6)  .1560(4)  .1350(2)  .0518(11) Uani d . 1 . . C
  C8  .2540(6)  .0716(5)  .1078(2)  .0685(12) Uani d . 1 . . C
  H8A  .2814  .0681  .0492  .082 Uiso calc R 1 . . H
  H8B  .3581  .0167  .1477  .082 Uiso calc R 1 . . H
  C9  -.0938(7)  .2390(5)  .0749(2)  .0731(13) Uani d . 1 . . C
  H9A  -.0436  .2199  .0175  .110 Uiso calc R 1 . . H
  H9B  -.0961  .3618  .0867  .110 Uiso calc R 1 . . H
  H9C  -.2492  .1918  .0795  .110 Uiso calc R 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  .0422(19)  .0306(16)  .050(2)  -.0042(12)  -.0015(14)  -.0005(12)
  C2  .048(2)  .0472(18)  .063(2)  .0071(14)  -.0020(16)  -.0025(14)
  C3  .066(2)  .055(2)  .051(2)  .0043(16)  -.0110(17)  .0051(15)
  C4  .075(3)  .053(2)  .050(2)  -.0062(17)  .0070(17)  -.0032(15)
  C5  .050(2)  .057(2)  .062(2)  .0041(15)  .0075(17)  -.0044(15)
  C6  .051(2)  .0481(19)  .060(2)  .0013(14)  -.0086(17)  .0020(14)
  C7  .060(2)  .0428(18)  .052(2)  -.0090(14)  -.0020(16)  -.0013(13)
  C8  .077(3)  .070(2)  .061(2)  .0117(19)  .0174(19)  .0002(17)
  C9  .073(3)  .093(3)  .053(3)  .001(2)  -.0033(19)  .0014(18)
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 C6 . 1.384(4) no
  C1 C2 . 1.393(4) no
  C1 C7 . 1.487(4) no
  C2 C3 . 1.386(5) no
  C2 H2 .  .950 no
  C3 C4 . 1.376(5) no
  C3 H3 .  .950 no
  C4 C5 . 1.374(5) no
  C4 H4 .  .950 no
  C5 C6 . 1.385(5) no
  C5 H5 .  .950 no
  C6 H6 .  .950 no
  C7 C8 . 1.375(5) no
  C7 C9 . 1.436(5) no
  C8 H8A .  .950 no
  C8 H8B .  .950 no
  C9 H9A .  .980 no
  C9 H9B .  .980 no
  C9 H9C .  .980 no
_cod_database_code 2200864