#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004792.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_2004792
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first    	850
_journal_page_last    	852
_publ_section_title
;
[Bis(diphenylphosphino)amine-P,P']bromotricarbonyl rhenium(I),
[ReBr(CO)~3~{NH(PPh~2~)~2~}]
;
_chemical_formula_iupac    	'[Re Br (C O)3 (C24 H21 N P2)]'
_chemical_formula_sum    	'C27 H21 Br N O3 P2 Re'
_chemical_formula_weight    	735.5
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,1/2-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	11.388(4)
_cell_length_b    	19.834(6)
_cell_length_c    	13.009(5)
_cell_angle_alpha    	90
_cell_angle_beta    	112.18(3)
_cell_angle_gamma    	90
_cell_volume    	2721(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.79
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Re(1) 0.19445(4) 0.13229(2) 0.41476(3) 0.0382(1)
Br(1) 0.2849(1) 0.25636(7) 0.4572(1) 0.0723(6)
P(1) -0.0140(2) 0.1799(1) 0.3083(2) 0.0366(9)
P(2) 0.1602(2) 0.1532(1) 0.2203(2) 0.0381(9)
N(1) 0.0102(8) 0.1799(4) 0.1874(7) 0.045(3)
C(2) -0.0129(7) 0.3194(4) 0.2866(6) 0.060(6)
C(3) -0.0401(7) 0.3852(4) 0.3086(6) 0.073(6)
C(4) -0.1112(7) 0.3965(4) 0.3739(6) 0.073(6)
C(5) -0.1549(7) 0.3420(4) 0.4173(6) 0.065(6)
C(6) -0.1277(7) 0.2762(4) 0.3954(6) 0.062(5)
C(1) -0.0566(7) 0.2649(4) 0.3300(6) 0.044(4)
C(8) -0.1654(6) 0.0886(4) 0.3656(5) 0.054(5)
C(9) -0.2796(6) 0.0564(4) 0.3508(5) 0.079(7)
C(10) -0.3877(6) 0.0702(4) 0.2570(5) 0.071(6)
C(11) -0.3818(6) 0.1162(4) 0.1780(5) 0.072(6)
C(12) -0.2676(6) 0.1484(4) 0.1928(5) 0.056(5)
C(7) -0.1594(6) 0.1346(4) 0.2866(5) 0.040(4)
C(14) 0.3791(6) 0.2191(4) 0.2363(7) 0.059(5)
C(15) 0.4498(6) 0.2718(4) 0.2175(7) 0.084(8)
C(16) 0.3884(6) 0.3253(4) 0.1486(7) .084(8)
C(17) 0.2564(6) 0.3262(4) 0.0984(7) 0.092(9)
C(18) 0.1857(6) 0.2735(4) 0.1171(7) 0.067(6)
C(13) 0.2471(6) 0.2200(4) 0.1861(7) 0.044(4)
C(20) 0.0859(8) 0.0999(4) 0.0076(6) 0.068(6)
C(21) 0.0865(8) 0.0522(4) -0.0710(6) 0.091(8)
C(22) 0.1576(8) -0.0067(4) -0.0372(6) 0.101(9)
C(23) 0.2281(8) -0.0179(4) 0.0752(6) 0.11(1)
C(24) 0.2275(8) 0.0298(4) 0.1538(6) 0.082(7)
C(19) 0.1563(8) 0.0887(4) 0.1200(6) 0.046(4)
C(25) 0.177(1) 0.1280(6) 0.560(1) 0.066(5)
C(26) 0.370(1) 0.0974(6) 0.473(1) 0.060(5)
C(27) 0.125(1) 0.0415(8) 0.378(1) 0.13(1)
O(1) 0.1584(9) 0.1267(8) 0.6376(8) 0.110(6)
O(2) 0.4687(8) 0.0781(5) 0.505(1) 0.098(5)
O(3) 0.074(1) -0.0063(9) 0.361(1) 0.110(7)
H(2) 0.0421(7) 0.3107(4) 0.2360(6) ?
H(3) -0.0063(7) 0.4273(4) 0.2750(6) ?
H(4) -0.1323(7) 0.4474(4) 0.3909(6) ?
H(5) -0.2099(7) 0.3508(4) 0.4679(6) ?
H(6) -0.1615(7) 0.2341(4) 0.4289(6) ?
H(8) -0.0817(6) 0.0779(4) 0.4382(5) ?
H(9) -0.2842(6) 0.0207(4) 0.4120(5) ?
H(10) -0.4761(6) 0.0452(4) 0.2456(5) ?
H(11) -0.4655(6) 0.1268(4) 0.1054(5) ?
H(12) -0.2630(6) 0.1840(4) 0.1316(5) ?
H(14) 0.4266(6) 0.1777(4) 0.2897(7) ?
H(15) 0.5520(6) 0.2711(4) 0.2564(7) ?
H(16) 0.4431(6) 0.3661(4) 0.1341(7) ?
H(17) 0.2089(6) 0.3676(4) 0.0450(7) ?
H(18) 0.0835(6) 0.2742(4) 0.0783(7) ?
H(20) 0.0308(8) 0.1455(4) -0.0186(6) ?
H(21) 0.0319(8) 0.0609(4) -0.1581(6) ?
H(22) 0.1581(8) -0.0436(4) -0.0981(6) ?
H(23) 0.2832(8) -0.0635(4) 0.1014(6) ?
H(24) 0.2820(8) 0.0211(4) 0.2408(6) ?