#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200633.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_2200633
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1233
_journal_page_last  o1234
_publ_section_title
;
1,4-Benzenedimethanol
;
_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
  'Shan, Ning'
  'Jones, William'
_chemical_name_common  "p-Xylene-\a,\a'-diol"
_chemical_formula_moiety  'C8 H10 O2'
_chemical_formula_sum  'C8 H10 O2'
_chemical_formula_iupac  'C8 H10 O2'
_chemical_formula_weight  138.16
_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  4.8118(3)
_cell_length_b  15.4697(14)
_cell_length_c  9.7712(8)
_cell_angle_alpha  90.00
_cell_angle_beta  101.798(5)
_cell_angle_gamma  90.00
_cell_volume  711.97(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.289
_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
  H01  -.019(5)  .3502(16)  .758(2)  .080(7) Uiso d . 1 . . H
  O1  .1431(2)  .32039(8)  .76067(13)  .0436(4) Uani d . 1 . . O
  H02 1.020(5)  -.1320(15)  .754(2)  .077(7) Uiso d . 1 . . H
  O2  .8633(2)  -.09855(8)  .75766(14)  .0438(4) Uani d . 1 . . O
  C1  .3407(3)  .17742(10)  .79918(15)  .0272(4) Uani d . 1 . . C
  C3  .6625(3)  .05778(10)  .86612(16)  .0312(4) Uani d . 1 . . C
  H3  .7582  .0200  .9369  .037 Uiso calc R 1 . . H
  C2  .4853(3)  .12122(10)  .90003(16)  .0311(4) Uani d . 1 . . C
  H2  .4621  .1264  .9939  .037 Uiso calc R 1 . . H
  C5  .5595(3)  .10499(10)  .62968(16)  .0323(4) Uani d . 1 . . C
  H5  .5845  .1000  .5361  .039 Uiso calc R 1 . . H
  C6  .3807(3)  .16856(10)  .66313(16)  .0321(4) Uani d . 1 . . C
  H6  .2850  .2063  .5923  .038 Uiso calc R 1 . . H
  C8  .9023(3)  -.01801(10)  .69371(18)  .0346(4) Uani d . 1 . . C
  H8A  .8671  -.0253  .5909  .041 Uiso calc R 1 . . H
  H8B 1.1007  .0017  .7259  .041 Uiso calc R 1 . . H
  C7  .1413(3)  .24332(10)  .83848(17)  .0345(4) Uani d . 1 . . C
  H7A  -.0535  .2193  .8209  .041 Uiso calc R 1 . . H
  H7B  .1984  .2564  .9395  .041 Uiso calc R 1 . . H
  C4  .7023(3)  .04866(10)  .73057(16)  .0269(4) 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
  O1  .0344(7)  .0259(7)  .0756(9)  .0051(5)  .0235(6)  .0121(6)
  O2  .0329(7)  .0234(7)  .0796(9)  .0010(5)  .0222(6)  .0013(6)
  C1  .0237(7)  .0219(9)  .0371(9)  -.0045(6)  .0086(6)  -.0014(7)
  C3  .0293(8)  .0296(9)  .0338(9)  .0012(7)  .0046(7)  .0055(7)
  C2  .0344(9)  .0309(10)  .0297(8)  -.0019(7)  .0105(7)  .0006(7)
  C5  .0360(9)  .0316(9)  .0313(9)  -.0020(7)  .0113(7)  -.0004(7)
  C6  .0346(9)  .0284(9)  .0330(9)  .0026(7)  .0063(7)  .0059(7)
  C8  .0301(8)  .0265(10)  .0494(10)  -.0038(7)  .0136(8)  -.0018(8)
  C7  .0352(9)  .0263(9)  .0445(10)  -.0006(7)  .0144(7)  .0009(8)
  C4  .0221(8)  .0224(9)  .0373(9)  -.0055(6)  .0084(7)  -.0013(7)
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
  O1 C7 . 1.4150(19) no
  O1 H01 .  .90(3) no
  O2 C8 . 1.4233(19) no
  O2 H02 .  .92(2) no
  C1 C6 . 1.388(2) no
  C1 C2 . 1.389(2) no
  C1 C7 . 1.503(2) no
  C3 C4 . 1.384(2) no
  C3 C2 . 1.384(2) no
  C3 H3 .  .950 no
  C2 H2 .  .950 no
  C5 C4 . 1.388(2) no
  C5 C6 . 1.389(2) no
  C5 H5 .  .950 no
  C6 H6 .  .950 no
  C8 C4 . 1.504(2) no
  C8 H8A .  .990 no
  C8 H8B .  .990 no
  C7 H7A .  .990 no
  C7 H7B .  .990 no
_cod_database_code 2200633