#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/23/20002307.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_20002307
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 D20'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000000000000
_cell_angle_beta                 120.257806649460790
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   5.656718411522212
_cell_length_b                   5.665251202957484
_cell_length_c                   8.185912483599370
_cod_data_source_file            DUCKOB03_mi_ucf.cif
_cod_data_source_block           DUCKOB03_mi_ucf
_cod_original_sg_symbol_H-M      'P 2_1/c'
_tcod_database_code              20002307
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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 0.075398476514516 0.050565900024302 -0.047767570178698
C2 C 0.282871442527180 0.241646397430441 0.069114297192446
D1 D 0.180241672736525 -0.093879824359496 -0.076376769004968
D2 D -0.075503592883445 0.122281800896794 -0.187315013232778
D3 D 0.382577662872114 0.314726170584792 -0.005339684249300
D4 D 0.184409635633421 0.388587183781514 0.100069314373298
D5 D 0.444108603975493 0.171347339242633 0.205366301897026
