#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/22/20002277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20002277
loop_
_publ_author_name
'van de Streek, Jacco'
'Neumann, Marcus A.'
_publ_section_title
;
 Validation of molecular crystal structures from powder diffraction data
 with dispersion-corrected density functional theory (DFT-D)
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              1020
_journal_page_last               1032
_journal_paper_doi               10.1107/s2052520614022902
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'C8 D16 O8'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.000000000000000
_cell_angle_beta                 90.000000000000000
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   13.031777235917950
_cell_length_b                   3.956456662766531
_cell_length_c                   5.774569713004855
_cod_data_source_file            ACETAC06_mi_ucf.cif
_cod_data_source_block           ACETAC06_mi_ucf
_cod_original_sg_symbol_H-M      'P n a 2_1'
_tcod_database_code              20002277
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,z+1/2
3 x+1/2,-y+1/2,z
4 -x,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.165279335701406 0.292180210018331 0.171801446666468
C2 C 0.088203660366893 0.384288443468007 0.352988363573013
O1 O 0.127086629594585 0.108646771549309 0.000294245387649
O2 O 0.257176644084815 0.378193461408676 0.175848801788149
D1 D 0.125416943470970 0.517415147965486 0.496001734606270
D2 D 0.048711457302307 0.156758781656734 0.415053053384187
D3 D 0.029361774440298 0.547885074411676 0.275672770952730
D4 D 0.182238593320730 0.039120571459847 -0.118260416358466
