#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100842.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100842
loop_
_publ_author_name
'McMullan, R. K.'
'Kvick, \%A.'
'Popelier, P.'
_publ_section_title
;
 Structures of cubic and orthorhombic phases of acetylene by
 single-crystal neutron diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              726
_journal_page_last               731
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C2 D2'
_chemical_formula_weight         28
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_formula_units_Z            4
_cell_length_a                   6.1020(7)
_cell_length_b                   6.1020(7)
_cell_length_c                   6.1020(7)
_cell_volume                     227.20(8)
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0402
_exptl_absorpt_coefficient_mu    .000012
_exptl_crystal_density_diffrn    0.8201(3)
_exptl_crystal_F_000             106
_[local]_cod_data_source_file    cr0402.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C .0538(2) .0538(2) .0538(2)
D .1519(4) .1519(4) .1519(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C C 1.138(5)
C D 1.036(3)
_cod_database_code 2100842