#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060411.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_4060411
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C23 H18 Br N8 O3 Re'
_chemical_formula_weight         720.56
_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                 104.5000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1445(4)
_cell_length_b                   20.6300(11)
_cell_length_c                   15.6330(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2543.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.882
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060411
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.050910(18) 0.335607(7) 0.027787(9) 0.04481(6) Uani 1 1 d . . .
Br Br 0.13350(6) 0.26092(3) -0.09050(3) 0.07853(15) Uani 1 1 d . . .
C1 C 0.2498(4) 0.25045(15) 0.2161(2) 0.0358(7) Uani 1 1 d . . .
H1 H 0.3140 0.2187 0.2580 0.043 Uiso 1 1 calc R . .
C2 C 0.3390(5) 0.46607(18) 0.3711(3) 0.0536(9) Uani 1 1 d . . .
H2 H 0.4201 0.4583 0.4281 0.064 Uiso 1 1 calc R . .
C3 C 0.1902(4) 0.30249(15) 0.2707(2) 0.0366(7) Uani 1 1 d . . .
C4 C 0.0493(5) 0.29160(17) 0.3032(2) 0.0474(8) Uani 1 1 d . . .
H4 H -0.0133 0.2537 0.2886 0.057 Uiso 1 1 calc R . .
C5 C 0.0019(5) 0.33691(17) 0.3571(3) 0.0544(10) Uani 1 1 d . . .
H5 H -0.0925 0.3294 0.3791 0.065 Uiso 1 1 calc R . .
C6 C 0.0936(5) 0.39329(18) 0.3788(2) 0.0509(9) Uani 1 1 d . . .
H6 H 0.0608 0.4237 0.4152 0.061 Uiso 1 1 calc R . .
C7 C 0.2342(4) 0.40473(16) 0.3466(2) 0.0438(8) Uani 1 1 d . . .
C8 C 0.2833(4) 0.35882(16) 0.2936(2) 0.0393(7) Uani 1 1 d . . .
H8 H 0.3796 0.3658 0.2732 0.047 Uiso 1 1 calc R . .
C11 C 0.5340(4) 0.26800(18) 0.1853(2) 0.0482(8) Uani 1 1 d . . .
H11 H 0.5985 0.2414 0.2291 0.058 Uiso 1 1 calc R . .
C12 C 0.5937(5) 0.3063(2) 0.1299(3) 0.0618(10) Uani 1 1 d . . .
H12 H 0.7059 0.3112 0.1274 0.074 Uiso 1 1 calc R . .
C13 C 0.4530(5) 0.33666(19) 0.0778(3) 0.0584(10) Uani 1 1 d . . .
H13 H 0.4563 0.3660 0.0331 0.070 Uiso 1 1 calc R . .
C21 C 0.0527(5) 0.15607(16) 0.1735(3) 0.0508(9) Uani 1 1 d . . .
H21 H 0.1027 0.1279 0.2190 0.061 Uiso 1 1 calc R . .
C22 C -0.0910(5) 0.1451(2) 0.1091(3) 0.0621(11) Uani 1 1 d . . .
H22 H -0.1586 0.1082 0.1016 0.074 Uiso 1 1 calc R . .
C23 C -0.1159(5) 0.19957(19) 0.0572(3) 0.0595(10) Uani 1 1 d . . .
H23 H -0.2055 0.2050 0.0075 0.071 Uiso 1 1 calc R . .
C31 C 0.0959(6) 0.5441(2) 0.3241(4) 0.0796(14) Uani 1 1 d . . .
H31 H 0.0442 0.5268 0.2690 0.096 Uiso 1 1 calc R . .
C32 C 0.0458(8) 0.5974(2) 0.3613(6) 0.099(2) Uani 1 1 d . . .
H32 H -0.0468 0.6240 0.3378 0.119 Uiso 1 1 calc R . .
C33 C 0.1614(10) 0.6037(3) 0.4409(5) 0.109(2) Uani 1 1 d . . .
H33 H 0.1584 0.6371 0.4804 0.131 Uiso 1 1 calc R . .
C41 C 0.6026(6) 0.4748(3) 0.3170(4) 0.0866(16) Uani 1 1 d . . .
H41 H 0.6830 0.4629 0.3680 0.104 Uiso 1 1 calc R . .
C42 C 0.6315(9) 0.4889(3) 0.2370(5) 0.115(2) Uani 1 1 d . . .
H42 H 0.7352 0.4888 0.2222 0.138 Uiso 1 1 calc R . .
C43 C 0.4771(9) 0.5029(2) 0.1834(4) 0.0960(18) Uani 1 1 d . . .
H43 H 0.4595 0.5145 0.1243 0.115 Uiso 1 1 calc R . .
C51 C -0.0111(5) 0.38917(17) 0.1133(2) 0.0471(8) Uani 1 1 d . . .
C52 C -0.1748(6) 0.3433(2) -0.0443(3) 0.0613(11) Uani 1 1 d . . .
C53 C 0.1116(6) 0.4112(2) -0.0260(3) 0.0801(14) Uani 1 1 d . . .
N11 N 0.3122(4) 0.31871(14) 0.09944(19) 0.0421(6) Uani 1 1 d . . .
N12 N 0.3648(3) 0.27509(13) 0.16593(17) 0.0390(6) Uani 1 1 d . . .
N21 N 0.0050(4) 0.24408(13) 0.08714(19) 0.0435(6) Uani 1 1 d . . .
N22 N 0.1092(3) 0.21560(12) 0.15899(18) 0.0390(6) Uani 1 1 d . . .
N31 N 0.2808(6) 0.5567(2) 0.4567(3) 0.0861(13) Uani 1 1 d . . .
N32 N 0.2349(5) 0.52085(17) 0.3820(3) 0.0631(9) Uani 1 1 d . . .
N41 N 0.3550(5) 0.49835(18) 0.2246(3) 0.0775(11) Uani 1 1 d . . .
N42 N 0.4355(4) 0.48153(16) 0.3076(3) 0.0589(9) Uani 1 1 d . . .
O51 O -0.0549(4) 0.42324(13) 0.1609(2) 0.0652(7) Uani 1 1 d . . .
O52 O -0.3114(5) 0.34920(19) -0.0875(3) 0.0943(12) Uani 1 1 d . . .
O53 O 0.1537(6) 0.4571(2) -0.0565(4) 0.139(2) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re C53 1.896(4) . ?
Re C51 1.898(4) . ?
Re C52 1.907(4) . ?
Re N11 2.171(3) . ?
Re N21 2.177(3) . ?
Re Br 2.6208(5) . ?
C1 N22 1.453(4) . ?
C1 N12 1.455(4) . ?
C1 C3 1.525(4) . ?
C1 H1 0.9800 . ?
C2 N42 1.448(5) . ?
C2 N32 1.448(5) . ?
C2 C7 1.521(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.385(5) . ?
C3 C8 1.385(5) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(5) . ?
C8 H8 0.9300 . ?
C11 N12 1.342(4) . ?
C11 C12 1.350(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 N11 1.327(5) . ?
C13 H13 0.9300 . ?
C21 N22 1.351(4) . ?
C21 C22 1.359(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(6) . ?
C22 H22 0.9300 . ?
C23 N21 1.342(5) . ?
C23 H23 0.9300 . ?
C31 N32 1.348(6) . ?
C31 C32 1.354(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.365(9) . ?
C32 H32 0.9300 . ?
C33 N31 1.351(8) . ?
C33 H33 0.9300 . ?
C41 N42 1.339(5) . ?
C41 C42 1.360(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.357(9) . ?
C42 H42 0.9300 . ?
C43 N41 1.316(6) . ?
C43 H43 0.9300 . ?
C51 O51 1.144(4) . ?
C52 O52 1.155(5) . ?
C53 O53 1.150(5) . ?
N11 N12 1.360(4) . ?
N21 N22 1.360(4) . ?
N31 N32 1.352(5) . ?
N41 N42 1.345(5) . ?
