#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/24/20002403.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_20002403
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                 104.087540691938187
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   5.827831170397112
_cell_length_b                   3.640020022554588
_cell_length_c                   11.596096239247746
_cod_data_source_file            OXACDH31_mi_ucf.cif
_cod_data_source_block           OXACDH31_mi_ucf
_cod_original_sg_symbol_H-M      'P 2_1/n'
_tcod_database_code              20002403
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 -0.045923734227865 0.055972065841083 0.055068714341067
O1 O 0.078182172813339 -0.047875304105602 0.154798025758308
O2 O -0.236282095861661 0.240434234034068 0.035884922936217
D1 D 0.008250631076167 0.038947876005926 0.254935355553895
O3 O -0.456795204526350 -0.376274980839118 0.163929251993386
D2 D -0.598403949804681 -0.306615127254065 0.096970253143949
D3 D -0.358904450002696 -0.558538376865744 0.129813882528266
