#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100151.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_2100151
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  69
_journal_page_last  79
_chemical_formula_moiety  'C6 H5 Cl1 O1'
_chemical_formula_sum  'C6 H5 Cl1 O1'
_chemical_formula_weight  128.56
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x,y+1/2,-z+1/2'
  'x,-y+1/2,z+1/2'
_cell_length_a  3.9724(5)
_cell_length_b  12.7328(17)
_cell_length_c  23.155(3)
_cell_angle_alpha  90
_cell_angle_beta  94.126(2)
_cell_angle_gamma  90
_cell_volume  1168.2(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.462
_diffrn_ambient_temperature  150
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C11 1.0131(5) 0.59662(16) 0.37175(8) 0.0252 Uani 1.0000 . . C
  C21 0.9419(5) 0.70294(16) 0.37324(8) 0.0251 Uani 1.0000 . . C
  C31 1.0331(5) 0.76729(15) 0.32892(9) 0.0259 Uani 1.0000 . . C
  C41 1.1906(5) 0.72440(17) 0.28330(8) 0.0261 Uani 1.0000 . . C
  C51 1.2588(5) 0.61826(17) 0.28103(9) 0.0294 Uani 1.0000 . . C
  C61 1.1694(5) 0.55424(16) 0.32553(9) 0.0294 Uani 1.0000 . . C
  O71 0.9285(4) 0.52928(12) 0.41504(6) 0.0344 Uani 1.0000 . . O
  Cl81 1.31142(14) 0.80703(5) 0.22847(2) 0.0368 Uani 1.0000 . . Cl
  C12 0.6315(5) 0.70387(15) 0.53908(8) 0.0239 Uani 1.0000 . . C
  C22 0.4419(5) 0.77671(16) 0.50664(8) 0.0259 Uani 1.0000 . . C
  C32 0.3853(5) 0.87501(16) 0.52983(10) 0.0295 Uani 1.0000 . . C
  C42 0.5209(5) 0.89835(15) 0.58478(9) 0.0289 Uani 1.0000 . . C
  C52 0.7130(5) 0.82661(16) 0.61705(8) 0.0285 Uani 1.0000 . . C
  C62 0.7690(5) 0.72826(16) 0.59388(8) 0.0270 Uani 1.0000 . . C
  O72 0.6774(4) 0.60666(11) 0.51475(6) 0.0315 Uani 1.0000 . . O
  Cl82 0.44248(17) 1.02081(4) 0.61477(3) 0.0466 Uani 1.0000 . . Cl
  H71 0.842(7) 0.561(2) 0.4395(11) 0.0500 Uiso 1.0000 . . H
  H72 0.777(7) 0.570(2) 0.5385(12) 0.0500 Uiso 1.0000 . . H
  H21 0.8307 0.7316 0.4046 0.0301 Uiso 1.0000 . . H
  H31 0.9876 0.8405 0.3299 0.0309 Uiso 1.0000 . . H
  H51 1.3660 0.5896 0.2492 0.0353 Uiso 1.0000 . . H
  H61 1.2151 0.4811 0.3245 0.0352 Uiso 1.0000 . . H
  H22 0.3510 0.7596 0.4687 0.0311 Uiso 1.0000 . . H
  H32 0.2544 0.9257 0.5081 0.0356 Uiso 1.0000 . . H
  H52 0.8061 0.8442 0.6548 0.0343 Uiso 1.0000 . . H
  H62 0.9015 0.6779 0.6156 0.0326 Uiso 1.0000 . . 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
  C11 0.0252(10) 0.0276(10) 0.0224(9) 0.0025(8) -0.0017(7) -0.0004(7)
  C21 0.0254(10) 0.0276(10) 0.0223(9) 0.0047(8) 0.0014(7) -0.0050(7)
  C31 0.0249(10) 0.0230(9) 0.0293(10) 0.0022(7) -0.0022(8) -0.0017(8)
  C41 0.0220(10)
  0.0332(10) 0.0222(9) -0.0032(8) -0.0008(7) 0.0017(8)
  C51 0.0288(11) 0.0334(11) 0.0261(10) 0.0039(8) 0.0023(8) -0.0063(8)
  C61 0.0323(11) 0.0251(10) 0.0308(10) 0.0041(8) 0.0011(8) -0.0049(8)
  O71 0.0484(10) 0.0278(8) 0.0279(8) 0.0082(7) 0.0086(7) 0.0036(6)
  Cl81 0.0360(3) 0.0441(3) 0.0306(3) -0.0003(2) 0.0043(2) 0.0097(2)
  C12 0.0269(10) 0.0214(9) 0.0245(9) -0.0018(7) 0.0087(7) -0.0008(7)
  C22 0.0257(10) 0.0267(10) 0.0253(9) -0.0004(8) 0.0027(8) 0.0010(8)
  C32 0.0253(10) 0.0253(10) 0.0386(11) 0.0037(8) 0.0060(8) 0.0037(8)
  C42 0.0284(10) 0.0205(9) 0.0394(11) -0.0024(8) 0.0134(8) -0.0059(8)
  C52 0.0329(11) 0.0279(10) 0.0251(9) -0.0065(8) 0.0055(8) -0.0027(8)
  C62 0.0293(11) 0.0265(10) 0.0258(10) 0.0003(8) 0.0049(8) 0.0032(8)
  O72 0.0466(9) 0.0218(7) 0.0264(7) 0.0041(6) 0.0044(6) -0.0015(6)
  Cl82 0.0538(4) 0.0260(3) 0.0620(4) 0.0017(2) 0.0183(3) -0.0140(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C11 C21 . . 1.384(3) yes
  C11 C61 . . 1.385(3) yes
  C11 O71 . . 1.379(2) yes
  C21 C31 . . 1.382(3) yes
  C21 H21 . . 0.950 no
  C31 C41 . . 1.379(3) yes
  C31 H31 . . 0.950 no
  C41 C51 . . 1.380(3) yes
  C41 Cl81 . . 1.743(2) yes
  C51 C61 . . 1.380(3) yes
  C51 H51 . . 0.950 no
  C61 H61 . . 0.950 no
  O71 H71 . . 0.79(2) no
  C12 C22 . . 1.382(3) yes
  C12 C62 . . 1.380(3) yes
  C12 O72 . . 1.377(2) yes
  C22 C32 . . 1.387(3) yes
  C22 H22 . . 0.950 no
  C32 C42 . . 1.378(3) yes
  C32 H32 . . 0.950 no
  C42 C52 . . 1.376(3) yes
  C42 Cl82 . . 1.744(2) yes
  C52 C62 . . 1.387(3) yes
  C52 H52 . . 0.950 no
  C62 H62 . . 0.950 no
  O72 H72 . . 0.81(3) no