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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/05/2310510.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_2310510
loop_
_publ_author_name
'Whitaker, A.'
'Jeffery, J.W.'
_publ_section_title
;
 The crystal structure of chromium hexacarbonyl
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              977
_journal_page_last               984
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'C6 Cr O6'
_chemical_name_systematic        'Cr (C O)6'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.769
_cell_length_b                   11.092
_cell_length_c                   6.332
_cell_volume                     826.590
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Whitaker_ACCRA9_1967_1402.cif
_cod_data_source_block           C6Cr1O6
_cod_original_cell_volume        826.5903
_cod_original_formula_sum        'C6 Cr1 O6'
_cod_database_code               2310510
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C3 C+2 0.032 0.1288 0.183 1 0.0
O2 O-2 0.9865 0.25 0.6625 1 0.0
C2 C+2 0.0392 0.25 0.8077 1 0.0
C1 C+2 0.2173 0.25 0.3117 1 0.0
O3 O-2 0.9734 0.0567 0.2494 1 0.0
O4 O-2 0.2781 0.054 0.8726 1 0.0
O1 O-2 0.2712 0.25 0.4634 1 0.0
C4 C+2 0.2227 0.1275 0.9466 1 0.0
Cr1 Cr 0.1278 0.25 0.0638 1 0.0
