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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000173.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_5000173
loop_
_publ_author_name
'Bois, C.'
_publ_section_title
;
 Structure du p-cr\'esol \`a basse t\'emperature
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2086
_journal_page_last               2092
_journal_paper_doi               10.1107/S0567740870005411
_journal_volume                  26
_journal_year                    1970
_chemical_formula_sum            'C7 H8 O'
_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                 99.07(50)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.70(2)
_cell_length_b                   11.71(3)
_cell_length_c                   18.13(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H8 O1'
_cod_database_code               5000173
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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
C1 C 0.17000 0.29240 0.03910
C2 C -0.44730 0.27770 0.30900
C3 C -0.26120 0.24000 0.27410
C4 C -0.20080 0.12360 0.27990
C5 C -0.32260 0.04870 0.31960
C6 C -0.12620 0.32010 0.22980
C7 C -0.05310 0.26810 -0.00010
C8 C -0.17260 0.17070 0.01770
C9 C -0.07010 0.09500 0.07270
C10 C 0.15530 0.12200 0.11170
C11 C 0.27640 0.22030 0.09460
C12 C -0.20170 -0.01120 0.09060
C13 C -0.50770 0.08850 0.35400
C14 C -0.57310 0.20360 0.34930
H1 H 0.45000 0.40600 0.05900
H2 H -0.06800 0.09600 0.25400
H3 H -0.25700 -0.03400 0.32400
H4 H -0.16100 0.29600 0.17200
H5 H -0.19200 0.39800 0.22800
H6 H -0.15200 0.32700 -0.04200
H7 H -0.76000 0.03600 0.41400
H8 H -0.32500 0.14200 -0.01200
H9 H 0.24400 0.07100 0.15200
H10 H 0.42100 0.24100 0.12200
H11 H -0.09600 -0.06400 0.12400
H12 H -0.26300 -0.05700 0.04300
H13 H -0.34800 0.00100 0.12600
H14 H -0.72200 0.23600 0.36800
O1 O 0.28900 0.39200 0.01920
O2 O -0.62380 0.01230 0.39440
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68