#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100152.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_2100152
_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
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.201(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.1096(4)
_cell_length_b                   12.7665(10)
_cell_length_c                   23.181(3)
_cell_measurement_temperature    293
_cell_volume                     1212.9(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.408
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C6 H5 Cl1 O1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2100152
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
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 1.0109 0.5962 0.3713 0.072(2) Uiso 1.0000 . . C
C21 0.9446 0.7028 0.3736 0.067(2) Uiso 1.0000 . . C
C31 1.0353 0.7686 0.3298 0.060(2) Uiso 1.0000 . . C
C41 1.1923 0.7278 0.2836 0.070(2) Uiso 1.0000 . . C
C51 1.2586 0.6211 0.2813 0.084(3) Uiso 1.0000 . . C
C61 1.1679 0.5553 0.3252 0.079(3) Uiso 1.0000 . . C
O71 0.9233(13) 0.52747(8) 0.4157(2) 0.0783 Uani 1.0000 . . O
Cl81 1.3116(5) 0.80847(15) 0.23084(16) 0.1012 Uani 1.0000 . . Cl
C12 0.6344 0.7025 0.5402 0.062(2) Uiso 1.0000 . . C
C22 0.4402 0.7740 0.5082 0.071(2) Uiso 1.0000 . . C
C32 0.3805 0.8722 0.5310 0.069(2) Uiso 1.0000 . . C
C42 0.5149 0.8990 0.5858 0.067(2) Uiso 1.0000 . . C
C52 0.7090 0.8276 0.6178 0.079(3) Uiso 1.0000 . . C
C62 0.7688 0.7293 0.5950 0.070(2) Uiso 1.0000 . . C
O72 0.6886(13) 0.6083(2) 0.51791(13) 0.1113 Uani 1.0000 . . O
Cl82 0.4331(7) 1.01825(15) 0.61446(12) 0.1271 Uani 1.0000 . . Cl
H71 0.8565 0.5485 0.4458 0.0500 Uiso 1.0000 . . H
H72 0.8183 0.5626 0.5359 0.1047 Uiso 1.0000 . . H
H21 0.8373 0.7307 0.4051 0.0800 Uiso 1.0000 . . H
H31 0.9900 0.8415 0.3313 0.0721 Uiso 1.0000 . . H
H51 1.3659 0.5932 0.2498 0.1012 Uiso 1.0000 . . H
H61 1.2132 0.4825 0.3236 0.0951 Uiso 1.0000 . . H
H22 0.3483 0.7556 0.4708 0.0850 Uiso 1.0000 . . H
H32 0.2478 0.9211 0.5091 0.0832 Uiso 1.0000 . . H
H52 0.8009 0.8459 0.6552 0.0951 Uiso 1.0000 . . H
H62 0.9015 0.6805 0.6168 0.0840 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 0.125(5) 0.086(4) 0.03(3) 0.013(3) 0.035(8) 0.008(5)
Cl81 0.1012(17) 0.1153(18) 0.087(12) -0.0038(12) 0.009(3) 0.026(2)
O72 0.123(4) 0.050(3) 0.16(2) 0.011(3) -0.016(7) -0.006(5)
Cl82 0.144(2) 0.0714(13) 0.172(12) 0.0035(12) 0.050(3) -0.028(2)
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 . . 1.418(3) yes
C21 C31 . . 1.39 yes
C21 H21 . . 0.950 no
C31 C41 . . 1.39 yes
C31 H31 . . 0.950 no
C41 C51 . . 1.39 yes
C41 Cl81 . . 1.699(3) yes
C51 C61 . . 1.39 yes
C51 H51 . . 0.950 no
C61 H61 . . 0.950 no
O71 H71 . . 0.815 no
C12 C22 . . 1.39 yes
C12 C62 . . 1.39 yes
C12 O72 . . 1.334(2) yes
C22 C32 . . 1.39 yes
C22 H22 . . 0.950 no
C32 C42 . . 1.39 yes
C32 H32 . . 0.950 no
C42 C52 . . 1.39 yes
C42 Cl82 . . 1.704(2) yes
C52 C62 . . 1.39 yes
C52 H52 . . 0.950 no
C62 H62 . . 0.950 no
O72 H72 . . 0.875 no