#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/24/20002404.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_20002404
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            'C4 D12 O12'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000000000000000
_cell_angle_beta                 104.129534722996311
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   5.831046049466893
_cell_length_b                   3.631899289755659
_cell_length_c                   11.595671158203130
_cod_data_source_file            OXACDH32_mi_ucf.cif
_cod_data_source_block           OXACDH32_mi_ucf
_cod_original_sg_symbol_H-M      'P 2_1/n'
_tcod_database_code              20002404
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,-y,-z
4 x+1/2,-y+1/2,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 -0.045821164885474 0.055994092906388 0.055086429010415
O1 O 0.078484342725125 -0.047841911119671 0.154834701196914
O2 O -0.236221286479057 0.240562300466189 0.035907791654301
D1 D 0.008357316641976 0.038835256024921 0.254971474435369
O3 O -0.043192544291769 0.123796478756596 0.336026841566998
D2 D 0.098418135931751 0.193338729581281 0.403063794522132
D3 D -0.141170832004670 -0.058736283447403 0.370081790098425
