#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/24/20002458.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_20002458
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            'C12 Cl8 D4'
_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                 99.657227645853823
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   3.903973824616421
_cell_length_b                   10.633465321811745
_cell_length_c                   9.568126141110520
_cod_data_source_file            TCLBEN08_mi_ucf.cif
_cod_data_source_block           TCLBEN08_mi_ucf
_cod_original_sg_symbol_H-M      'P 2_1/n'
_tcod_database_code              20002458
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 0.072119143245627 0.467898041882588 0.365905219585210
C2 C -0.007578012140519 0.373650362369068 0.458442671638367
C3 C 0.079475415482948 0.593652532022369 0.408155559546451
Cl1 Cl 0.160733160604588 0.430750064157455 0.200443226292263
Cl2 Cl -0.015565857573463 0.217498526019309 0.410304658359968
D1 D 0.141239334004038 0.666694877506039 0.336566819689040
