#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://localhost/tcod/cif/20/00/25/20002503.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_20002503
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            'C24 D40 O4'
_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                 95.592221813600219
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   11.738083587015508
_cell_length_b                   7.185202378912832
_cell_length_c                   6.875123930638438
_cod_data_source_file            ZZZWGK02_mi_ucf.cif
_cod_data_source_block           ZZZWGK02_mi_ucf
_cod_original_sg_symbol_H-M      'P 2_1/n'
_tcod_database_code              20002503
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
O1 O 0.701676556278747 0.698195554666873 0.359856893019102
C1 C 0.757642031296867 0.669078826173769 0.219826540779930
C2 C 0.886380753178544 0.648863492737928 0.243864208811272
C3 C 0.944322151984038 0.767839146723628 0.094834151883328
C4 C 0.890266588944815 0.733792295510951 -0.113668165928540
C5 C 0.761319260248179 0.770438976951253 -0.131663047281761
C6 C 0.701447120346358 0.650106143073860 0.013666166861379
D1 D 0.917970126128289 0.681392818207267 0.395826428926165
D2 D 0.904109821909019 0.500240033988328 0.218153023631653
D3 D 0.935444334740606 0.916103276147281 0.131192527553093
D4 D 1.036469843418853 0.737556906555698 0.105623271906771
D5 D 0.932066836958287 0.822896355639825 -0.215834722130279
D6 D 0.905844996796057 0.588648026467905 -0.156388363570189
D7 D 0.745917703661255 0.918468815880658 -0.101498025673721
D8 D 0.723739822004609 0.741657187955635 -0.281334764841121
D9 D 0.609945954012894 0.682751737993489 0.012371868680141
D10 D 0.709245732320329 0.502031213052025 -0.026324538353505