#------------------------------------------------------------------------------
#$Date: 2008-04-05 11:13:02 +0300 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101361.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101361
loop_
_publ_author_name
'Katrusiak, A.'
_publ_section_title
;
 High-pressure X-ray diffraction study of pentaerythritol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              873
_journal_page_last               879
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C5 H12 O4'
_chemical_formula_weight         136.15
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.0173(10)
_cell_length_b                   6.0173(10)
_cell_length_c                   8.267(3)
_cell_volume                     299.3(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             148
_[local]_cod_data_source_file    hr0019.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .0 .0 .0 .027
C(2) .1600(4) .1265(4) -.1111(6) .025
O(1) .3219(2) .2460(2) -.0198(4) .027
H(1) .219(5) .026(4) -.179(8) .030(10)
H(2) .063(4) .234(5) -.182(7) .030(10)
H(3) .277(3) .368(4) .012(10) .020(10)