#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/23/20002305.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_20002305
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                 118.800117842936160
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   4.130965603038213
_cell_length_b                   7.624420000805559
_cell_length_c                   8.170085140047872
_cod_data_source_file            DUCKOB01_mi_ucf.cif
_cod_data_source_block           DUCKOB01_mi_ucf
_cod_original_sg_symbol_H-M      'P 2_1/c'
_tcod_database_code              20002305
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 -0.030413533151454 0.064019192599824 -0.078202724738473
C2 C -0.056615114080247 0.255112420778074 -0.029831876761729
D1 D 0.196753028154227 0.049704495368561 -0.111826402128379
D2 D -0.283276842289678 0.026415630911837 -0.206598739663647
D3 D -0.091880511276229 0.344231583398607 -0.142875462195901
D4 D -0.291055819748515 0.275769451373030 -0.003443170204994
D5 D 0.194706380304744 0.295673983156804 0.096924797247954
