#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100148.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_2100148
_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  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x+1/2,-y+1/2,-z'
  '-x,y+1/2,-z+1/2'
  '-x+1/2,-y,z+1/2'
_cell_length_a  3.9846(5)
_cell_length_b  13.9272(19)
_cell_length_c  20.699(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1148.7(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.487
_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 0.1389(17) -0.4542(5) -1.0155(3) 0.0307 Uani 1.0000 . . C
  C21 0.2721(18) -0.5022(5) -0.9628(3) 0.0298 Uani 1.0000 . . C
  C31 0.4339(17) -0.5888(4) -0.9724(3) 0.0285 Uani 1.0000 . . C
  C41 0.4796(19) -0.6256(5) -1.0352(3) 0.0354 Uani 1.0000 . . C
  C51 0.3484(18) -0.5759(5) -1.0870(4) 0.0390 Uani 1.0000 . . C
  C61 0.1842(17) -0.4893(5) -1.0775(3) 0.0292 Uani 1.0000 . . C
  O71 -0.0253(14) -0.3688(3) -1.0033(2) 0.0380 Uani 1.0000 . . O
  Cl81 0.5944(5) -0.64964(14) -0.90659(9) 0.0436 Uani 1.0000 . . Cl
  C12 -0.0342(18) -0.2531(5) -0.8518(3) 0.0299 Uani 1.0000 . . C
  C22 -0.1901(16) -0.3385(5) -0.8375(3) 0.0264 Uani 1.0000 . . C
  C32 -0.3016(15) -0.3544(5) -0.7756(3) 0.0339 Uani 1.0000 . . C
  C42 -0.2603(17) -0.2870(5) -0.7263(3) 0.0348 Uani 1.0000 . . C
  C52 -0.1052(17) -0.2016(5) -0.7422(3) 0.0351 Uani 1.0000 . . C
  C62 0.0089(19) -0.1837(4) -0.8041(3) 0.0344 Uani 1.0000 . . C
  O72 0.0864(14) -0.2336(3) -0.9123(2) 0.0385 Uani 1.0000 . . O
  Cl82 -0.4871(5) -0.46531(12) -0.75731(8) 0.0423 Uani 1.0000 . . Cl
  H72 0.02(2) -0.277(4) -0.935(3) 0.0500 Uiso 1.0000 . . H
  H71 -0.08(2) -0.351(5) -1.043(2) 0.0500 Uiso 1.0000 . . H
  H21 0.2523 -0.4760 -0.9206 0.0358 Uiso 1.0000 . . H
  H41 0.5991 -0.6838 -1.0417 0.0425 Uiso 1.0000 . . H
  H51 0.3707 -0.6011 -1.1294 0.0468 Uiso 1.0000 . . H
  H61 0.1026 -0.4541 -1.1135 0.0351 Uiso 1.0000 . . H
  H22 -0.2204 -0.3859 -0.8699 0.0316 Uiso 1.0000 . . H
  H42 -0.3358 -0.2995 -0.6836 0.0418 Uiso 1.0000 . . H
  H52 -0.0762 -0.1539 -0.7098 0.0421 Uiso 1.0000 . . H
  H62 0.1159 -0.1246 -0.8140 0.0413 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 0.030(4) 0.026(4) 0.036(4) -0.009(3) 0.003(3) 0.002(3)
  C21 0.026(4) 0.037(4) 0.026(4) -0.006(3) -0.001(3) -0.002(3)
  C31 0.021(4) 0.019(3) 0.045(4) -0.008(3) -0.001(3) 0.002(3)
  C41 0.025(4) 0.032(4) 0.049(4) 0.000(3) 0.001(4) -0.006(3)
  C51 0.035(4) 0.041(4) 0.042(4) 0.000(3) 0.003(4) -0.014(4)
  C61 0.037(4) 0.024(4) 0.026(4) -0.006(3) 0.000(3) 0.005(3)
  O71 0.046(3) 0.029(3) 0.039(3) 0.003(3) -0.010(3) -0.001(2)
  Cl81 0.0423(11) 0.0392(10) 0.0493(10) 0.0064(9) 0.0005(10) 0.0103(9)
  C12 0.027(4) 0.033(4) 0.030(3) 0.004(3) -0.002(3) 0.004(3)
  C22 0.033(4) 0.015(3) 0.031(3) 0.004(3) -0.001(3) 0.001(3)
  C32 0.020(3) 0.035(4) 0.046(4) 0.009(3) 0.002(3) 0.014(4)
  C42 0.032(4) 0.042(4) 0.030(4) 0.007(4) 0.000(3) 0.002(3)
  C52 0.034(4) 0.036(4) 0.036(4) 0.005(3) -0.005(4) -0.005(3)
  C62 0.035(4) 0.026(3) 0.042(4) -0.005(3) -0.003(4) 0.002(3)
  O72 0.052(3) 0.032(3) 0.032(3) -0.010(3) 0.004(3) 0.001(2)
  Cl82 0.0432(10) 0.0337(9) 0.0500(10) -0.0004(9) 0.0075(10) 0.0070(8)
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 . . 1.387(9) yes
  C11 C61 . . 1.384(8) yes
  C11 O71 . . 1.381(8) yes
  C21 C31 . . 1.382(9) yes
  C21 H21 . . 0.950 no
  C31 C41 . . 1.409(8) yes
  C31 Cl81 . . 1.727(7) yes
  C41 C51 . . 1.380(10) yes
  C41 H41 . . 0.950 no
  C51 C61 . . 1.385(9) yes
  C51 H51 . . 0.950 no
  C61 H61 . . 0.950 no
  O71 H71 . . 0.89(4) no
  C12 C22 . . 1.374(9) yes
  C12 C62 . . 1.393(8) yes
  C12 O72 . . 1.368(7) yes
  C22 C32 . . 1.373(8) yes
  C22 H22 . . 0.950 no
  C32 C42 . . 1.396(9) yes
  C32 Cl82 . . 1.754(7) yes
  C42 C52 . . 1.381(9) yes
  C42 H42 . . 0.950 no
  C52 C62 . . 1.382(9) yes
  C52 H52 . . 0.950 no
  C62 H62 . . 0.950 no
  O72 H72 . . 0.81(4) no