#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/01/2100149.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_2100149
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              69
_journal_page_last               79
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C6 H5 Cl1 O1'
_chemical_formula_sum            'C6 H5 Cl O'
_chemical_formula_weight         128.56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.0949(4)
_cell_length_b                   13.875(3)
_cell_length_c                   20.716(3)
_cell_measurement_temperature    293
_cell_volume                     1177.0(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.451
_[local]_cod_chemical_formula_sum_orig 'C6 H5 Cl1 O1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100149
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
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 0.1433 -0.4528 -1.0157 0.043(4) Uiso 1.0000 . . C
C21 0.2743 -0.5021 -0.9634 0.047(4) Uiso 1.0000 . . C
C31 0.4446 -0.5875 -0.9732 0.054(4) Uiso 1.0000 . . C
C41 0.4839 -0.6236 -1.0353 0.064(4) Uiso 1.0000 . . C
C51 0.3529 -0.5743 -1.0876 0.058(4) Uiso 1.0000 . . C
C61 0.1826 -0.4888 -1.0778 0.050(4) Uiso 1.0000 . . C
O71 -0.026(2) -0.3696(2) -1.00767(10) 0.0683 Uani 1.0000 . . O
Cl81 0.5969(11) -0.6480(2) -0.90755(14) 0.0800 Uani 1.0000 . . Cl
C12 -0.0220 -0.2536 -0.8523 0.049(4) Uiso 1.0000 . . C
C22 -0.1816 -0.3392 -0.8375 0.053(4) Uiso 1.0000 . . C
C32 -0.2985 -0.3550 -0.7754 0.054(4) Uiso 1.0000 . . C
C42 -0.2557 -0.2852 -0.7281 0.061(4) Uiso 1.0000 . . C
C52 -0.0960 -0.1995 -0.7428 0.066(5) Uiso 1.0000 . . C
C62 0.0208 -0.1838 -0.8049 0.061(4) Uiso 1.0000 . . C
O72 0.1012(16) -0.2366(3) -0.9123(2) 0.0641 Uani 1.0000 . . O
Cl82 -0.4850(11) -0.4630(3) -0.75811(10) 0.0773 Uani 1.0000 . . Cl
H71 -0.1478 -0.3540 -1.0393 0.0500 Uiso 1.0000 . . H
H72 0.0260 -0.2718 -0.9414 0.0500 Uiso 1.0000 . . H
H21 0.2475 -0.4775 -0.9209 0.0562 Uiso 1.0000 . . H
H41 0.6003 -0.6820 -1.0420 0.0762 Uiso 1.0000 . . H
H51 0.3797 -0.5989 -1.1301 0.0703 Uiso 1.0000 . . H
H61 0.0930 -0.4551 -1.1136 0.0610 Uiso 1.0000 . . H
H22 -0.2109 -0.3870 -0.8699 0.0630 Uiso 1.0000 . . H
H42 -0.3356 -0.2959 -0.6856 0.0724 Uiso 1.0000 . . H
H52 -0.0668 -0.1518 -0.7105 0.0798 Uiso 1.0000 . . H
H62 0.1299 -0.1252 -0.8150 0.0731 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
O71 0.087(7) 0.060(10) 0.059(7) 0.020(7) -0.015(6) -0.006(4)
Cl81 0.104(3) 0.061(4) 0.074(3) 0.013(3) 0.003(3) 0.024(2)
O72 0.108(8) 0.038(9) 0.047(6) -0.018(6) 0.016(6) -0.005(4)
Cl82 0.099(3) 0.060(4) 0.073(3) 0.003(3) 0.018(3) 0.0178(19)
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 . . 1.39 yes
C11 C61 . . 1.39 yes
C11 O71 . . 1.356(4) yes
C21 C31 . . 1.39 yes
C21 H21 . . 0.950 no
C31 C41 . . 1.39 yes
C31 Cl81 . . 1.715(4) yes
C41 C51 . . 1.39 yes
C41 H41 . . 0.950 no
C51 C61 . . 1.39 yes
C51 H51 . . 0.950 no
C61 H61 . . 0.950 no
O71 H71 . . 0.852 no
C12 C22 . . 1.39 yes
C12 C62 . . 1.39 yes
C12 O72 . . 1.361(3) yes
C22 C32 . . 1.39 yes
C22 H22 . . 0.950 no
C32 C42 . . 1.39 yes
C32 Cl82 . . 1.719(4) yes
C42 C52 . . 1.39 yes
C42 H42 . . 0.950 no
C52 C62 . . 1.39 yes
C52 H52 . . 0.950 no
C62 H62 . . 0.950 no
O72 H72 . . 0.834 no