#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060414.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_4060414
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_moiety         'C26 H18 Br2 N8 O6 Re2, 3(C3 H6 O)'
_chemical_formula_sum            'C35 H36 Br2 N8 O9 Re2'
_chemical_formula_weight         1244.94
_space_group_IT_number           15
_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                90.00
_cell_angle_beta                 92.034(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5053(11)
_cell_length_b                   14.6677(9)
_cell_length_c                   15.6163(10)
_cell_measurement_temperature    150(2)
_cell_volume                     4236.1(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.952
_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      'C 2/c'
_cod_database_code               4060414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Re1 Re 0.262541(18) 0.54819(2) 0.05133(2) 0.03622(16) Uani 1 1 d . . .
Br1 Br 0.15232(5) 0.45278(6) 0.10528(7) 0.0513(3) Uani 1 1 d . . .
C1 C 0.3911(4) 0.3765(5) 0.0619(5) 0.0314(18) Uani 1 1 d . . .
H1 H 0.4168 0.3171 0.0707 0.038 Uiso 1 1 calc R . .
C2 C 0.4466(4) 0.4430(5) 0.0297(5) 0.0303(19) Uani 1 1 d . . .
C3 C 0.4882(4) 0.4945(5) 0.0864(5) 0.0336(19) Uani 1 1 d . . .
H3 H 0.4800 0.4913 0.1461 0.040 Uiso 1 1 calc R . .
C4 C 0.4586(4) 0.4496(5) -0.0571(5) 0.0335(19) Uani 1 1 d . . .
H4 H 0.4297 0.4150 -0.0968 0.040 Uiso 1 1 calc R . .
C11 C 0.3799(5) 0.3637(6) 0.2209(5) 0.041(2) Uani 1 1 d . . .
H11 H 0.4086 0.3108 0.2309 0.049 Uiso 1 1 calc R . .
C12 C 0.3498(6) 0.4157(7) 0.2808(6) 0.058(3) Uani 1 1 d . . .
H12 H 0.3523 0.4064 0.3411 0.069 Uiso 1 1 calc R . .
C13 C 0.3145(5) 0.4852(6) 0.2373(6) 0.048(2) Uani 1 1 d . . .
H13 H 0.2885 0.5326 0.2639 0.057 Uiso 1 1 calc R . .
C21 C 0.3239(5) 0.2862(5) -0.0535(5) 0.035(2) Uani 1 1 d . . .
H21 H 0.3523 0.2322 -0.0509 0.042 Uiso 1 1 calc R . .
C22 C 0.2700(5) 0.3031(6) -0.1090(5) 0.038(2) Uani 1 1 d . . .
H22 H 0.2518 0.2644 -0.1536 0.046 Uiso 1 1 calc R . .
C23 C 0.2452(5) 0.3906(6) -0.0879(5) 0.039(2) Uani 1 1 d . . .
H23 H 0.2061 0.4207 -0.1169 0.047 Uiso 1 1 calc R . .
C31 C 0.2080(5) 0.6029(6) -0.0376(7) 0.050(2) Uani 1 1 d . . .
C32 C 0.2362(5) 0.6476(6) 0.1241(6) 0.051(2) Uani 1 1 d . . .
C33 C 0.3429(5) 0.6190(5) 0.0165(5) 0.038(2) Uani 1 1 d . . .
N11 N 0.3215(4) 0.4773(4) 0.1534(4) 0.0363(16) Uani 1 1 d . . .
N12 N 0.3619(3) 0.4006(4) 0.1439(4) 0.0296(15) Uani 1 1 d . . .
N21 N 0.2829(3) 0.4254(4) -0.0231(4) 0.0291(15) Uani 1 1 d . . .
N22 N 0.3317(3) 0.3593(4) -0.0011(4) 0.0295(15) Uani 1 1 d . . .
O31 O 0.1742(4) 0.6383(5) -0.0937(5) 0.071(2) Uani 1 1 d . . .
O32 O 0.2194(4) 0.7060(4) 0.1681(5) 0.072(2) Uani 1 1 d . . .
O33 O 0.3890(3) 0.6649(4) -0.0037(4) 0.0481(16) Uani 1 1 d . . .
O41 O 0.4259(5) 0.1800(6) 0.1417(7) 0.103(3) Uani 1 1 d . . .
C41 C 0.4640(6) 0.1239(7) 0.1174(9) 0.075(4) Uani 1 1 d . . .
C42 C 0.4551(7) 0.0274(8) 0.1434(11) 0.101(5) Uani 1 1 d . . .
H42A H 0.4243 0.0244 0.1932 0.151 Uiso 1 1 calc R . .
H42B H 0.5026 0.0011 0.1585 0.151 Uiso 1 1 calc R . .
H42C H 0.4325 -0.0071 0.0959 0.151 Uiso 1 1 calc R . .
C43 C 0.5172(8) 0.1457(9) 0.0511(13) 0.141(8) Uani 1 1 d . . .
H43A H 0.5018 0.2008 0.0201 0.211 Uiso 1 1 calc R . .
H43B H 0.5199 0.0947 0.0108 0.211 Uiso 1 1 calc R . .
H43C H 0.5649 0.1559 0.0787 0.211 Uiso 1 1 calc R . .
O42 O 0.5000 0.3753(7) 0.7500 0.126(6) Uani 1 2 d S . .
C44 C 0.5000 0.2968(10) 0.7500 0.055(4) Uani 1 2 d S . .
C45 C 0.5653(11) 0.2479(14) 0.7705(14) 0.181(9) Uani 1 1 d . . .
H45A H 0.6050 0.2912 0.7807 0.271 Uiso 1 1 calc R . .
H45B H 0.5767 0.2078 0.7226 0.271 Uiso 1 1 calc R . .
H45C H 0.5589 0.2112 0.8221 0.271 Uiso 1 1 calc R . .
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
Re1 C31 1.869(11) . ?
Re1 C33 1.908(9) . ?
Re1 C32 1.923(9) . ?
Re1 N11 2.164(7) . ?
Re1 N21 2.184(6) . ?
Re1 Br1 2.6363(9) . ?
C1 N12 1.451(9) . ?
C1 N22 1.472(10) . ?
C1 C2 1.515(10) . ?
C1 H1 1.0000 . ?
C2 C3 1.379(11) . ?
C2 C4 1.385(11) . ?
C3 C4 1.373(11) 5_665 ?
C3 H3 0.9500 . ?
C4 C3 1.373(11) 5_665 ?
C4 H4 0.9500 . ?
C11 C12 1.344(13) . ?
C11 N12 1.349(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(14) . ?
C12 H12 0.9500 . ?
C13 N11 1.326(11) . ?
C13 H13 0.9500 . ?
C21 C22 1.323(12) . ?
C21 N22 1.353(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(12) . ?
C22 H22 0.9500 . ?
C23 N21 1.311(10) . ?
C23 H23 0.9500 . ?
C31 O31 1.178(11) . ?
C32 O32 1.147(10) . ?
C33 O33 1.140(9) . ?
N11 N12 1.363(9) . ?
N21 N22 1.362(9) . ?
O41 C41 1.156(12) . ?
C41 C42 1.483(14) . ?
C41 C43 1.489(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O42 C44 1.152(16) . ?
C44 C45 1.432(18) 2_656 ?
C44 C45 1.432(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
