#------------------------------------------------------------------------------
#$Date: 2016-10-17 17:29:25 +0200 (lun 17 de oct de 2016) $
#$Revision: 187372 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/01/5000136.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_5000136
loop_
_publ_author_name
'Sakurai, T.'
_publ_section_title
;
 A nuclear quadrupole resonance and X-ray study of the crystal
 structure of pentachlorophenol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica'
_journal_page_first              1164
_journal_page_last               1173
_journal_paper_doi               10.1107/S0365110X62003047
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'C6 H Cl5 O'
_chemical_name_common            pentachlorophenol
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.63
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.11
_cell_length_b                   4.93
_cell_length_c                   12.09
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H1 Cl5 O1'
_cod_database_code               5000136
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Cl1 Cl 0.20067 -0.10680 0.04970 0
Cl2 Cl 0.09574 -0.15440 -0.01320 0
Cl3 Cl 0.02768 0.21830 0.09960 0
Cl4 Cl 0.06470 0.61680 0.28030 0
Cl5 Cl 0.16953 0.65830 0.34190 0
C1 C 0.17930 0.27700 0.19050 0
C2 C 0.16240 0.09600 0.11160 0
C3 C 0.11630 0.07400 0.08380 0
C4 C 0.08620 0.23400 0.13620 0
C5 C 0.10090 0.41600 0.21580 0
C6 C 0.14890 0.43700 0.24480 0
O1 O 0.22430 0.28800 0.21680 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
O 0.68
