#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/23/20002308.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_20002308
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                 58.870706406406690
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   4.145203797762031
_cell_length_b                   7.640639269919586
_cell_length_c                   8.399832616271878
_cod_data_source_file            DUCKOB_mi_ucf.cif
_cod_data_source_block           DUCKOB_mi_ucf
_cod_original_sg_symbol_H-M      'P 2_1/c'
_tcod_database_code              20002308
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 0.125478819066406 0.063903319901885 -0.077882890363350
C2 C 0.003397820775836 0.254642555847023 -0.029536738870320
D1 D 0.419018519994162 0.049420277513626 -0.111622978797164
D2 D 0.128676319938593 0.026560923826267 -0.205621554489454
D3 D 0.193323354095425 0.343591216023106 -0.142152601127906
D4 D -0.283016551491767 0.275384433690484 -0.002965508909995
D5 D 0.001925653912689 0.295000599891849 0.096556705468470
