#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100150.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_2100150
_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 Cl O'
_[local]_cod_chemical_formula_sum_orig 'C6 H5 Cl1 O1'
_chemical_formula_weight  128.56
_symmetry_cell_setting  'Monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_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  8.7086(11)
_cell_length_b  15.4523(19)
_cell_length_c  8.7414(11)
_cell_angle_alpha  90
_cell_angle_beta  93.954(2)
_cell_angle_gamma  90
_cell_volume  1173.5(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.455
_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 1.06333(17) 0.86425(11) 0.17530(18) 0.0249 Uani 1.0000 . . C
  C21 1.16611(19) 0.85202(11) 0.0632(2) 0.0291 Uani 1.0000 . . C
  C31 1.2470(2) 0.92194(12) 0.01072(19) 0.0308 Uani 1.0000 . . C
  C41 1.22279(18) 1.00316(11) 0.07053(19) 0.0271 Uani 1.0000 . . C
  C51 1.11976(19) 1.01599(11) 0.18165(19) 0.0284 Uani 1.0000 . . C
  C61 1.03955(18) 0.94587(11) 0.23426(19) 0.0272 Uani 1.0000 . . C
  O71 0.98528(14) 0.79260(8) 0.22328(14) 0.0304 Uani 1.0000 . . O
  Cl81 1.32180(5) 1.09146(3) 0.00165(5) 0.0380 Uani 1.0000 . . Cl
  C12 0.69379(17) 0.67154(10) 0.01969(18) 0.0238 Uani 1.0000 . . C
  C22 0.62387(19) 0.70668(11) 0.14329(18) 0.0278 Uani 1.0000 . . C
  C32 0.47123(19) 0.68836(11) 0.16344(19) 0.0282 Uani 1.0000 . . C
  C42 0.39015(18) 0.63485(10) 0.06042(19) 0.0256 Uani 1.0000 . . C
  C52 0.4581(2) 0.60033(11) -0.06413(19) 0.0281 Uani 1.0000 . . C
  C62 0.61153(19) 0.61851(10) -0.08394(19) 0.0277 Uani 1.0000 . . C
  O72 0.84562(14) 0.68764(8) -0.00399(14) 0.0315 Uani 1.0000 . . O
  Cl82 0.19921(5) 0.61016(3) 0.08950(5) 0.0353 Uani 1.0000 . . Cl
  H71 0.942(3) 0.8050(16) 0.300(2) 0.0500 Uiso 1.0000 . . H
  H72 0.885(3) 0.7164(15) 0.066(3) 0.0500 Uiso 1.0000 . . H
  H21 1.1811 0.7959 0.0224 0.0351 Uiso 1.0000 . . H
  H31 1.3183 0.9141 -0.0656 0.0373 Uiso 1.0000 . . H
  H51 1.1041 1.0723 0.2215 0.0339 Uiso 1.0000 . . H
  H61 0.9684 0.9538 0.3107 0.0328 Uiso 1.0000 . . H
  H22 0.6807 0.7432 0.2139 0.0335 Uiso 1.0000 . . H
  H32 0.4225 0.7124 0.2476 0.0342 Uiso 1.0000 . . H
  H52 0.4004 0.5646 -0.1354 0.0336 Uiso 1.0000 . . H
  H62 0.6600 0.5946 -0.1684 0.0335 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 0.0220(7) 0.0286(8) 0.0240(7) -0.0004(6) 0.0013(6) 0.0016(6)
  C21 0.0295(8) 0.0290(8) 0.0293(8) 0.0030(7) 0.0066(6) -0.0022(6)
  C31 0.0292(8) 0.0384(9) 0.0256(8) 0.0000(7) 0.0071(6) 0.0009(7)
  C41 0.0243(7) 0.0320(8) 0.0246(8) -0.0051(6) -0.0023(6) 0.0045(6)
  C51 0.0291(8) 0.0272(8) 0.0285(8) 0.0002(6) -0.0006(6) -0.0030(6)
  C61 0.0230(7) 0.0332(9) 0.0258(8) 0.0017(6) 0.0037(6) -0.0024(6)
  O71 0.0319(6) 0.0299(6) 0.0308(7) -0.0036(5) 0.0107(5) -0.0008(5)
  Cl81 0.0403(3) 0.0389(3) 0.0346(2) -0.01376(18) 0.00157(18) 0.00619(18)
  C12 0.0238(7) 0.0240(7) 0.0241(7) 0.0004(6) 0.0048(6) 0.0038(6)
  C22 0.0293(8) 0.0295(8) 0.0249(8) -0.0048(6) 0.0049(6) -0.0044(6)
  C32 0.0288(8) 0.0317(8) 0.0250(8) -0.0013(6) 0.0084(6) -0.0018(6)
  C42 0.0234(7) 0.0258(8) 0.0278(8) -0.0020(6) 0.0043(6) 0.0048(6)
  C52 0.0313(8) 0.0270(8) 0.0257(8) -0.0030(6) -0.0009(6) -0.0006(6)
  C62 0.0325(8) 0.0274(8) 0.0239(8) 0.0007(6) 0.0076(6) -0.0018(6)
  O72 0.0261(6) 0.0380(7) 0.0314(6) -0.0047(5) 0.0089(5) -0.0057(5)
  Cl82 0.0253(2) 0.0422(3) 0.0387(3) -0.00696(17) 0.00520(17) 0.00136(18)
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 . . 1.385(2) yes
  C11 C61 . . 1.383(2) yes
  C11 O71 . . 1.3795(19) yes
  C21 C31 . . 1.385(2) yes
  C21 H21 . . 0.950 no
  C31 C41 . . 1.381(2) yes
  C31 H31 . . 0.950 no
  C41 C51 . . 1.381(2) yes
  C41 Cl81 . . 1.7433(17) yes
  C51 C61 . . 1.385(2) yes
  C51 H51 . . 0.950 no
  C61 H61 . . 0.950 no
  O71 H71 . . 0.815(19) no
  C12 C22 . . 1.387(2) yes
  C12 C62 . . 1.384(2) yes
  C12 O72 . . 1.3750(18) yes
  C22 C32 . . 1.382(2) yes
  C22 H22 . . 0.950 no
  C32 C42 . . 1.380(2) yes
  C32 H32 . . 0.950 no
  C42 C52 . . 1.381(2) yes
  C42 Cl82 . . 1.7416(16) yes
  C52 C62 . . 1.388(2) yes
  C52 H52 . . 0.950 no
  C62 H62 . . 0.950 no
  O72 H72 . . 0.816(19) no