#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002037.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_2002037
loop_
_publ_author_name
'Lebuis, A.-M.'
'Roux, C.'
'Beauchamp, A. L.'
_publ_section_title
;
 Structure of
 <i>trans</i>-dibromo(ethoxo)oxobis(triphenylphosphine)rhenium(V)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              33
_journal_page_last               36
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C38 H35 Br2 O2 P2 Re1'
_chemical_formula_weight         931.66
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.33(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.284(7)
_cell_length_b                   14.509(4)
_cell_length_c                   19.308(7)
_cell_volume                     3435(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    6.03
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             1816
_[local]_cod_data_source_file    cd0087.cif
_[local]_cod_data_source_block   cd0087_structure_1_Of_1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Re .0 .24904(6) .25000 .030
Br .19094(5) .25190(10) .31164(3) .044
P .09980(10) .2538(3) .13770(10) .033
O(1) .0 .1334(4) .2500 .038
O(2) .0 .3796(4) .2500 .039
C(1) .0353(12) .4585(9) .2857(7) .047
C(2) -.018(2) .5449(8) .2506(16) .056
C(11) .1381(5) .1375(4) .1115(3) .032
C(12) .1773(6) .0770(4) .1603(3) .041
C(13) .2087(7) -.0114(5) .1427(4) .061
C(14) .1986(7) -.0379(5) .0750(4) .070
C(15) .1559(7) .0197(5) .0256(4) .064
C(16) .1261(6) .1080(5) .0424(3) .043
C(21) .0318(6) .3007(4) .0583(3) .034
C(22) -.0670(6) .2674(6) .0344(3) .047
C(23) -.1182(6) .2973(6) -.0269(3) .057
C(24) -.0693(7) .3636(6) -.0641(4) .061
C(25) .0280(7) .3992(5) -.0421(4) .070
C(26) .0791(6) .3674(5) .0191(3) .049
C(31) .2262(6) .3182(4) .1475(3) .040
C(32) .2243(6) .4125(5) .1617(4) .051
C(33) .3151(7) .4637(5) .1692(4) .073
C(34) .4168(8) .4217(6) .1666(4) .084
C(35) .4208(7) .3307(6) .1531(5) .075
C(36) .3283(6) .2780(4) .1424(3) .051
H(1) .015 .455 .332 ?
H(2) .112 .463 .285 ?
H(3) .044 .530 .205 ?
H(4) -.076 .565 .277 ?
H(5) .035 .593 .249 ?
H(12) .183 .096 .208 ?
H(13) .237 -.053 .177 ?
H(14) .222 -.098 .062 ?
H(15) .146 -.001 -.021 ?
H(16) .098 .149 .007 ?
H(22) -.102 .222 .061 ?
H(23) -.186 .272 -.043 ?
H(24) -.104 .385 -.106 ?
H(25) .061 .446 -.068 ?
H(26) .148 .392 .034 ?
H(32) .156 .442 .166 ?
H(33) .310 .528 .176 ?
H(34) .482 .457 .174 ?
H(35) .490 .302 .151 ?
H(36) .334 .214 .131 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Re O(1) 1.678(6)
Re O(2) 1.894(6)
P C(11) 1.831(7)
P C(21) 1.834(6)
P C(31) 1.813(7)
C(1) C(2) 1.55(2)
O(2) C(1) 1.390(10)
C(11) C(12) 1.356(9)
C(12) C(13) 1.387(10)
C(14) C(15) 1.351(11)
C(21) C(22) 1.362(10)
C(22) C(23) 1.378(10)
C(24) C(25) 1.348(12)
C(31) C(32) 1.396(9)
C(32) C(33) 1.341(11)
C(34) C(35) 1.347(13)
Re Br 2.5681(6)
Re P 2.5530(10)
C(11) C(16) 1.401(9)
C(13) C(14) 1.361(11)
C(15) C(16) 1.376(10)
C(21) C(26) 1.378(10)
C(23) C(24) 1.361(11)
C(25) C(26) 1.385(10)
C(31) C(36) 1.392(10)
C(33) C(34) 1.393(13)
C(35) C(36) 1.375(11)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Re P C(11) 110.7(2)
Re P C(21) 120.1(2)
Re P C(31) 112.1(2)
O(2) C(1) C(2) 109.7(12)
C(11) P C(21) 102.9(3)
C(11) P C(31) 105.8(3)
C(21) P C(31) 104.0(3)
P C(11) C(12) 119.4(5)
C(12) C(11) C(16) 118.5(6)
C(12) C(13) C(14) 119.0(7)
C(14) C(15) C(16) 120.5(7)
P C(21) C(22) 120.4(5)
C(22) C(21) C(26) 117.3(6)
C(22) C(23) C(24) 118.9(7)
C(24) C25) C(26) 119.4(7)
P C(31) C(32) 120.1(5)
C(32) C(31) C(36) 116.7(6)
C(32) C(33) C(34) 119.7(8)
C(34) C(35) C(36) 122.3(8)
O(1) Re O(2) 180.0
P Re P 176.90(8)
Br Re Br 178.15(4)
O(1) Re P 91.55(13)
O(2) Re P 88.45(12)
O(1) Re Br 90.93(12)
O(2) Re Br 89.97(10)
P C(11) C(16) 122.0(5)
C(11) C(12) C(13) 121.4(6)
C(13) C(14) C(15) 120.9(8)
C(11) C(16) C(15) 119.6(6)
P C(21) C(26) 122.3(5)
C(21) C(22) C(23) 122.2(7)
C(23) C(24) C(25) 121.0(7)
C(21) C(26) C(25) 121.2(7)
P C(31) C(36) 123.1(5)
C(31) C(32) C(33) 122.8(7)
C(33) C(34) C(35) 118.6(8)
C(31) C(36) C(35) 119.8(7)
P Re Br 85.56(6)
Re O(2) C(1) 145.3(6)