#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008313.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_2008313
loop_
_publ_author_name
'B\'elanger, Suzanne'
'Beauchamp, Andr\'e L.'
_publ_section_title
;
\m-Oxo-bis{bis[2,2'-bi(1H-imidazole-N^3^)]oxorhenium(V)} tetrachloride
hexahydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              517
_journal_page_last               521
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     '[Re2O3(C6H6N4)4]Cl4.6H2O'
_chemical_formula_iupac          '[Re2 O3 (C6 H6 N4)4] Cl4, 6H2 O1'
_chemical_formula_moiety         'C24 H24 N16 O3 Re2, Cl4, 6H2 O'
_chemical_formula_sum            'C24 H36 Cl4 N16 O9 Re2'
_chemical_formula_weight         1206.88
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C c c 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.855(4)
_cell_length_b                   21.573(6)
_cell_length_c                   13.163(4)
_cell_measurement_temperature    295(2)
_cell_volume                     3934(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      none
_refine_ls_R_factor_obs          0.030
_refine_ls_wR_factor_obs         0.075
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2008313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'-x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
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 0.0212(3) 0.0213(3) 0.0269(5) 0.0020(3) 0.000 0.000
Re2 0.0335(5) 0.0318(5) 0.0266(5) 0.0115(3) 0.000 0.000
O1 0.042(9) 0.051(9) 0.028(8) 0.008(5) 0.000 0.000
O2 0.033(8) 0.033(8) 0.035(8) 0.023(5) 0.000 0.000
O3 0.019(3) 0.029(3) 0.037(3) 0.007(4) 0.000 0.000
N11 0.028(3) 0.027(3) 0.043(5) 0.003(3) 0.004(3) 0.004(3)
C21 0.031(5) 0.034(5) 0.029(6) 0.006(4) 0.017(5) -0.004(5)
N31 0.031(4) 0.024(4) 0.017(4) 0.002(3) 0.003(3) 0.003(3)
C41 0.022(4) 0.034(4) 0.036(5) -0.003(4) -0.006(3) 0.002(6)
C51 0.021(4) 0.039(5) 0.034(6) -0.002(4) 0.013(4) -0.002(4)
N12 0.030(5) 0.023(4) 0.070(7) 0.007(4) 0.002(5) -0.008(4)
C22 0.026(4) 0.020(4) 0.035(5) 0.003(4) 0.002(4) -0.003(4)
N32 0.028(5) 0.024(3) 0.042(4) 0.000(3) -0.001(4) -0.001(3)
C42 0.035(6) 0.028(5) 0.076(8) -0.014(4) 0.000(6) 0.005(5)
C52 0.042(6) 0.026(5) 0.075(8) -0.003(5) 0.006(7) -0.006(5)
N13 0.034(5) 0.043(4) 0.040(4) 0.012(4) 0.010(4) 0.000(4)
C23 0.038(6) 0.037(5) 0.029(5) 0.016(5) 0.003(5) 0.007(5)
N33 0.027(4) 0.034(4) 0.046(6) 0.004(3) 0.007(4) 0.000(4)
C43 0.049(6) 0.036(5) 0.044(6) -0.004(5) 0.002(5) 0.000(5)
C53 0.042(7) 0.044(6) 0.055(7) -0.002(5) 0.023(7) -0.010(7)
N14 0.054(6) 0.049(5) 0.048(5) 0.025(4) -0.003(5) -0.007(4)
C24 0.040(6) 0.029(5) 0.033(6) 0.009(4) 0.012(5) -0.004(5)
N34 0.033(4) 0.039(4) 0.029(4) 0.008(4) -0.004(4) 0.001(4)
C44 0.034(6) 0.035(5) 0.047(5) 0.007(4) -0.004(4) -0.005(4)
C54 0.066(8) 0.034(5) 0.064(8) 0.004(5) -0.007(8) -0.014(6)
Cl1 0.040(2) 0.031(2) 0.148(5) 0.012(2) 0.000 0.000
Cl2 0.050(2) 0.0533(14) 0.056(2) 0.0173(12) 0.0019(14) 0.0102(14)
Cl3 0.052(3) 0.064(3) 0.101(4) -0.017(2) -0.011(3) -0.005(3)
O30 0.052(3) 0.064(3) 0.101(4) -0.017(2) -0.011(3) -0.005(3)
O10 0.098(7) 0.086(7) 0.069(6) 0.036(7) 0.005(6) 0.007(6)
O20A 0.073(7) 0.07(2) 0.10(2) 0.03(2) 0.021(11) -0.022(18)
O20B 0.073(7) 0.07(2) 0.10(2) 0.03(2) 0.021(11) -0.022(18)
O40 0.067(9) 0.130(12) 0.126(16) -0.038(11) 0.000 0.000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Re1 0.7500 0.7500 1.14497(2) 0.0231(2) Uani d S 1 . Re
Re2 0.7500 0.7500 0.85511(3) 0.0306(2) Uani d S 1 . Re
O1 0.7500 0.7500 1.2704(13) 0.040(4) Uani d S 1 . O
O2 0.7500 0.7500 0.7229(13) 0.033(4) Uani d S 1 . O
O3 0.7500 0.7500 0.999(2) 0.0284(12) Uani d S 1 . O
N11 0.9986(6) 0.6434(3) 1.1239(6) 0.032(2) Uani d . 1 . N
H11 1.0225(6) 0.6066(3) 1.1210(6) 0.039 Uiso calc R 1 . H
C21 0.9050(7) 0.6575(5) 1.1285(9) 0.031(2) Uani d . 1 . C
N31 0.8944(6) 0.7199(3) 1.1334(6) 0.024(2) Uani d . 1 . N
C41 0.9865(6) 0.7452(4) 1.1315(7) 0.031(2) Uani d . 1 . C
H41 1.0014(6) 0.7872(4) 1.1345(7) 0.037 Uiso calc R 1 . H
C51 1.0508(7) 0.6983(5) 1.1245(8) 0.031(2) Uani d . 1 . C
H51 1.1176(7) 0.7021(5) 1.1209(8) 0.037 Uiso calc R 1 . H
N12 0.8008(6) 0.5616(3) 1.1250(8) 0.041(2) Uani d . 1 . N
H12 0.8431(6) 0.5325(3) 1.1220(8) 0.049 Uiso calc R 1 . H
C22 0.8187(7) 0.6217(4) 1.1288(7) 0.027(2) Uani d . 1 . C
N32 0.7358(5) 0.6524(3) 1.1340(7) 0.031(2) Uani d . 1 . N
C42 0.6639(8) 0.6094(4) 1.1327(9) 0.046(3) Uani d . 1 . C
H42 0.5982(8) 0.6181(4) 1.1356(9) 0.056 Uiso calc R 1 . H
C52 0.7019(8) 0.5537(5) 1.1268(10) 0.048(3) Uani d . 1 . C
H52 0.6687(8) 0.5163(5) 1.1242(10) 0.057 Uiso calc R 1 . H
N13 1.0473(7) 0.7313(4) 0.8764(7) 0.039(2) Uani d . 1 . N
H13 1.0949(7) 0.7058(4) 0.8791(7) 0.047 Uiso calc R 1 . H
C23 0.9546(8) 0.7159(4) 0.8712(8) 0.035(2) Uani d . 1 . C
N33 0.9003(6) 0.7677(4) 0.8666(9) 0.036(2) Uani d . 1 . N
C43 0.9622(8) 0.8164(5) 0.8712(8) 0.043(2) Uani d . 1 . C
H43 0.9447(8) 0.8580(5) 0.8708(8) 0.051 Uiso calc R 1 . H
C53 1.0542(8) 0.7943(5) 0.8767(10) 0.047(3) Uani d . 1 . C
H53 1.1106(8) 0.8176(5) 0.8800(10) 0.057 Uiso calc R 1 . H
N14 0.9351(6) 0.5995(4) 0.8743(7) 0.050(2) Uani d . 1 . N
H14 0.9940(6) 0.5874(4) 0.8801(7) 0.060 Uiso calc R 1 . H
C24 0.9047(7) 0.6586(4) 0.8693(10) 0.034(2) Uani d . 1 . C
N34 0.8087(6) 0.6587(3) 0.8633(6) 0.034(2) Uani d . 1 . N
C44 0.7765(7) 0.5984(5) 0.8639(8) 0.039(2) Uani d . 1 . C
H44 0.7126(7) 0.5854(5) 0.8616(8) 0.046 Uiso calc R 1 . H
C54 0.8548(9) 0.5618(4) 0.8684(10) 0.055(3) Uani d . 1 . C
H54 0.8548(9) 0.5187(4) 0.8677(10) 0.066 Uiso calc R 1 . H
Cl1 1.0000 0.5000 1.0834(4) 0.073(2) Uani d S 1 . Cl
Cl2 1.1622(2) 0.60751(12) 0.8796(3) 0.0531(7) Uani d . 1 . Cl
Cl3 1.4132(3) 0.5983(2) 1.1381(4) 0.0726(14) Uani d P 0.50 . Cl
O30 1.4132(3) 0.5983(2) 1.1381(4) 0.0726(14) Uani d P 0.50 . O
O10 1.1964(8) 0.5860(5) 1.1156(8) 0.084(3) Uani d . 1 . O
O20a 1.378(5) 0.564(2) 0.925(5) 0.080(7) Uani d P 0.50 . O
O20b 1.376(5) 0.543(2) 0.910(5) 0.080(7) Uani d P 0.50 . O
O40 0.5000 0.5000 1.2737(13) 0.108(6) Uani d S 1 . O
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 O1 . 1.65(2) y
Re1 O3 . 1.92(3) y
Re1 N31 8_665 2.108(8) ?
Re1 N31 . 2.108(8) y
Re1 N32 . 2.119(7) y
Re1 N32 8_665 2.119(7) ?
Re2 O2 . 1.74(2) y
Re2 O3 . 1.89(3) y
Re2 N33 . 2.122(9) y
Re2 N33 8_665 2.122(8) ?
Re2 N34 8_665 2.134(7) ?
Re2 N34 . 2.134(7) y
N11 C21 . 1.333(11) ?
N11 C51 . 1.388(11) ?
N11 H11 . 0.86 ?
C21 N31 . 1.357(11) ?
C21 C22 . 1.423(12) ?
N31 C41 . 1.388(11) ?
C41 C51 . 1.351(11) ?
C41 H41 . 0.93 ?
C51 H51 . 0.93 ?
N12 C22 . 1.322(11) ?
N12 C52 . 1.380(13) ?
N12 H12 . 0.86 ?
C22 N32 . 1.328(11) ?
N32 C42 . 1.362(11) ?
C42 C52 . 1.314(14) ?
C42 H42 . 0.93 ?
C52 H52 . 0.93 ?
N13 C23 . 1.329(13) ?
N13 C53 . 1.362(13) ?
N13 H13 . 0.86 ?
C23 N33 . 1.347(11) ?
C23 C24 . 1.415(13) ?
N33 C43 . 1.359(12) ?
C43 C53 . 1.364(14) ?
C43 H43 . 0.93 ?
C53 H53 . 0.93 ?
N14 C24 . 1.345(10) ?
N14 C54 . 1.381(13) ?
N14 H14 . 0.86 ?
C24 N34 . 1.334(13) ?
N34 C44 . 1.374(12) ?
C44 C54 . 1.343(13) ?
C44 H44 . 0.93 ?
C54 H54 . 0.93 ?