#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008074
loop_
_publ_author_name
'Mar\'ia Teresa Garland'
'Ricardo F. Baggio'
'A. Hugo Klahn'
'Beatriz O\"elckers'
_publ_section_title
;
trans-Bromo(dicarbonyl)(\h^5^-cyclopentadienyl)(2,3,5,6-tetrafluorophenyl)
rhenium(III)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              61
_journal_page_last               62
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[ReBr(C5 H5 )(C6 HF)(CO)2 ]'
_chemical_formula_sum            'C13 H6 Br F4 O2 Re'
_chemical_formula_weight         536.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.864(2)
_cell_length_b                   6.964(2)
_cell_length_c                   24.361(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1321.9(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.695
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Re1 0.21689(4) 0.01699(4) 0.114624(12) 0.02330(16) Uani d . 1 . . Re
Br1 -0.11722(11) -0.00719(14) 0.09555(5) 0.0489(3) Uani d . 1 . . Br
F4 0.4700(7) 0.2739(8) 0.04181(19) 0.0464(14) Uani d . 1 . . F
F5 0.7318(9) 0.5033(8) 0.0692(3) 0.0620(18) Uani d . 1 . . F
F7 0.7085(8) 0.3916(10) 0.2582(2) 0.0650(18) Uani d . 1 . . F
F8 0.4466(7) 0.1602(8) 0.23338(19) 0.0474(14) Uani d . 1 . . F
O1 0.0863(10) 0.2183(13) 0.2142(3) 0.072(3) Uani d . 1 . . O
O2 0.1088(10) 0.3160(10) 0.0226(3) 0.0533(18) Uani d . 1 . . O
C1 0.1368(11) 0.1440(15) 0.1777(4) 0.043(2) Uani d . 1 . . C
C2 0.1529(11) 0.2112(12) 0.0573(4) 0.033(2) Uani d . 1 . . C
C3 0.4322(9) 0.2104(11) 0.1361(3) 0.0236(17) Uani d . 1 . . C
C4 0.5193(11) 0.3037(13) 0.0973(3) 0.0318(19) Uani d . 1 . . C
C5 0.6578(11) 0.4209(13) 0.1094(4) 0.035(2) Uani d . 1 . . C
C6 0.7242(12) 0.4599(13) 0.1652(4) 0.040(2) Uani d . 1 . . C
H6 0.8159 0.5433 0.1746 0.048 Uiso calc R 1 . . H
C7 0.6461(12) 0.3680(14) 0.2041(4) 0.042(2) Uani d . 1 . . C
C8 0.5097(10) 0.2504(11) 0.1902(3) 0.0273(18) Uani d . 1 . . C
C9 0.2758(13) -0.2353(12) 0.0580(4) 0.035(2) Uani d . 1 . . C
H9 0.2499 -0.2427 0.0176 0.042 Uiso calc R 1 . . H
C10 0.1761(13) -0.3072(13) 0.0975(4) 0.042(2) Uani d . 1 . . C
H10 0.0642 -0.3699 0.0887 0.050 Uiso calc R 1 . . H
C11 0.2636(16) -0.2875(13) 0.1496(4) 0.049(3) Uani d . 1 . . C
H11 0.2244 -0.3353 0.1836 0.059 Uiso calc R 1 . . H
C12 0.4167(15) -0.1964(15) 0.1470(5) 0.058(3) Uani d . 1 . . C
H12 0.5089 -0.1770 0.1779 0.069 Uiso calc R 1 . . H
C13 0.4279(12) -0.1654(13) 0.0893(5) 0.050(3) Uani d . 1 . . C
H13 0.5290 -0.1179 0.0741 0.060 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Re1 0.0170(2) 0.0252(2) 0.0272(2) 0.00267(15) 0.00095(13) -0.00257(14)
Br1 0.0181(5) 0.0515(6) 0.0757(7) 0.0002(4) 0.0010(4) -0.0124(5)
F4 0.042(3) 0.063(4) 0.036(3) -0.009(3) 0.011(2) 0.005(2)
F5 0.057(4) 0.061(4) 0.072(4) -0.025(3) 0.025(3) 0.007(3)
F7 0.057(4) 0.083(5) 0.048(4) -0.018(4) -0.018(3) -0.016(3)
F8 0.047(3) 0.067(4) 0.027(3) -0.006(3) 0.002(2) 0.003(2)
O1 0.048(5) 0.121(7) 0.049(5) 0.011(5) 0.013(4) -0.039(5)
O2 0.067(5) 0.043(4) 0.044(4) 0.005(4) -0.012(3) 0.007(3)
C1 0.021(5) 0.064(7) 0.043(6) 0.000(5) 0.002(4) -0.012(5)
C2 0.032(5) 0.024(4) 0.043(5) 0.008(4) 0.004(4) -0.012(4)
C3 0.012(4) 0.029(4) 0.030(5) 0.005(3) 0.003(3) 0.003(3)
C4 0.026(5) 0.035(5) 0.034(5) 0.005(4) 0.003(4) -0.006(4)
C5 0.025(5) 0.030(5) 0.052(6) 0.002(4) 0.011(4) 0.005(4)
C6 0.024(5) 0.032(5) 0.063(7) -0.004(4) 0.006(4) -0.004(4)
C7 0.033(5) 0.044(6) 0.045(6) 0.001(4) -0.006(4) -0.013(4)
C8 0.027(5) 0.028(4) 0.025(4) 0.002(4) -0.003(3) 0.001(3)
C9 0.051(6) 0.028(5) 0.028(5) 0.003(4) 0.012(4) -0.008(3)
C10 0.037(5) 0.029(5) 0.058(7) -0.001(4) 0.000(4) -0.005(4)
C11 0.083(8) 0.026(5) 0.043(6) 0.013(5) 0.020(6) 0.012(4)
C12 0.055(8) 0.034(6) 0.075(8) 0.027(6) -0.024(6) -0.007(5)
C13 0.023(5) 0.028(5) 0.101(9) 0.009(4) 0.017(5) -0.002(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C1 . 1.949(9) y
Re1 C2 . 1.960(9) y
Re1 C3 . 2.172(8) y
Re1 C12 . 2.229(9) y
Re1 C13 . 2.241(9) y
Re1 C11 . 2.297(9) y
Re1 C10 . 2.310(9) y
Re1 C9 . 2.318(8) y
Re1 Br1 . 2.6113(11) y
F4 C4 . 1.372(9) n
F5 C5 . 1.335(10) n
F7 C7 . 1.352(10) n
F8 C8 . 1.374(9) n
O1 C1 . 1.147(10) n
O2 C2 . 1.136(10) n
C3 C4 . 1.398(11) n
C3 C8 . 1.404(11) n
C4 C5 . 1.361(12) n
C5 C6 . 1.415(13) n
C6 C7 . 1.358(14) n
C7 C8 . 1.356(12) n
C9 C10 . 1.412(13) n
C9 C13 . 1.415(13) n
C10 C11 . 1.367(13) n
C11 C12 . 1.370(15) n
C12 C13 . 1.437(15) n