#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/03/2020358.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_2020358
loop_
_publ_author_name
'Porter, L.C.'
'Reid, A.H.'
'Fackler, J.P.jr.'
_publ_section_title
;
 Structure of bromopentacarbonylrhenium(I)
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              908
_journal_page_last               909
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C5 Br O5 Re'
_chemical_name_systematic        '(Re (C O)5 Br)'
_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                   11.886
_cell_length_b                   11.644
_cell_length_c                   6.1888
_cell_volume                     856.534
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Porter_ACSCEE_1992_1681.cif
_cod_data_source_block           C5Br1O5Re1
_cod_original_cell_volume        856.5335
_cod_original_formula_sum        'C5 Br1 O5 Re1'
_cod_database_code               2020358
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
O2 O-2 -0.0167 0.4443 0.7321 1 0.0
O1 O-2 -0.0267 0.25 0.3431 1 0.0
Re1 Re+1 0.1235 0.25 0.9473 1 0.0
Br1 Br-1 0.255 0.25 0.6076 1 0.0
O3 O-2 0.274 0.4404 0.1445 1 0.0
C2 C+2 0.033 0.3719 0.8094 1 0.0
C3 C+2 0.2206 0.3718 0.0748 1 0.0
C1 C+2 0.028 0.25 0.1913 1 0.0
