#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202279.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_2202279
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m911
_journal_page_last  m913
_publ_section_title
;
 \m-Hydroxo bis-[tricarbonyl(4,4'-dimethyl-2,2'-bipyridine)
 rhenium(I)] perrhenate acetone solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall '-P 2ybc '
loop_
_publ_author_name
  'Gibson, Dorothy H.'
  'Mashuta, Mark S.'
  'Yin, Xiaolong'
_chemical_name_common
;
 \m-OH [Re(dmbpy)(CO)~3~]~2~ ReO~4~ acetone solvate
;
_chemical_formula_moiety  'C30 H25 N4 O7 Re2, O4 Re, 0.5(C3 H6 O)'
_chemical_formula_sum  'C31.50 H28 N4 O11.50 Re3'
_chemical_formula_iupac  '[Re2 (C12 H12 N2)2 (Co)6 (OH)]Re O4 , 0.5C3 H6 O'
_chemical_formula_weight  1205.16
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.6841(7)
_cell_length_b  31.649(2)
_cell_length_c  10.5758(7)
_cell_angle_alpha  90.00
_cell_angle_beta  105.2220(10)
_cell_angle_gamma  90.00
_cell_volume  3450.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  110(2)
_exptl_crystal_density_diffrn  2.320
_diffrn_ambient_temperature  110(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Re1 0.77598(2) 0.070540(10)
  0.27710(2) 0.01529(6) Uani d . 1 . . Re
  Re2 0.69927(2) 0.195020(10)
  0.26189(2) 0.01525(6) Uani d . 1 . . Re
  O1 0.6890(3) 0.04395(10) -0.0131(3) 0.0286(7) Uani d . 1 . . O
  O2 1.0227(3) 0.11192(11) 0.2342(3) 0.0304(8) Uani d . 1 . . O
  O3 0.9234(3) -0.01352(10) 0.3404(3) 0.0305(8) Uani d . 1 . . O
  O4 0.9016(4) 0.20196(11) 0.1017(4) 0.0336(8) Uani d . 1 . . O
  O5 0.9319(3) 0.19761(11) 0.5047(4) 0.0298(8) Uani d . 1 . . O
  O6 0.7178(3) 0.29158(10) 0.2805(3) 0.0254(7) Uani d . 1 . . O
  O7 0.6672(3) 0.12867(9) 0.2469(3) 0.0184(6) Uani d . 1 . . O
  H7O 0.614(6) 0.121(2) 0.189(6) 0.044(19) Uiso d . 1 . . H
  N1 0.8064(4) 0.08676(11) 0.4823(3) 0.0171(7) Uani d . 1 . . N
  N2 0.6004(3) 0.04996(11) 0.3286(3) 0.0165(7) Uani d . 1 . . N
  N3 0.5453(4) 0.18840(11) 0.3602(3) 0.0176(7) Uani d . 1 . . N
  N4 0.5166(4) 0.19858(10) 0.1072(3) 0.0174(8) Uani d . 1 . . N
  C1 0.7228(4) 0.05406(13) 0.0945(4) 0.0194(9) Uani d . 1 . . C
  C2 0.9284(5) 0.09566(14) 0.2488(4) 0.0213(9) Uani d . 1 . . C
  C3 0.8673(4) 0.01789(14) 0.3160(4) 0.0212(9) Uani d . 1 . . C
  C4 0.8243(5) 0.19801(15) 0.1602(5) 0.0265(10) Uani d . 1 . . C
  C5 0.8444(5) 0.19465(13) 0.4134(5) 0.0207(9) Uani d . 1 . . C
  C6 0.7109(4) 0.25487(14) 0.2736(4) 0.0189(9) Uani d . 1 . . C
  C7 0.9200(4) 0.10058(14) 0.5611(4) 0.0216(9) Uani d . 1 . . C
  H7 0.9934 0.1027 0.5265 0.026 Uiso calc R 1 . . H
  C8 0.9333(5) 0.11177(14) 0.6907(5) 0.0247(10) Uani d . 1 . . C
  H8 1.0150 0.1209 0.7435 0.030 Uiso calc R 1 . . H
  C9 0.8272(5) 0.10965(14) 0.7436(4) 0.0224(10) Uani d . 1 . . C
  C10 0.7113(5) 0.09372(13) 0.6632(4) 0.0208(9) Uani d . 1 . . C
  H10 0.6377 0.0903 0.6967 0.025 Uiso calc R 1 . . H
  C11 0.7042(4) 0.08296(13) 0.5340(4) 0.0186(9) Uani d . 1 . . C
  C12 0.5853(4) 0.06361(12) 0.4462(4) 0.0165(8) Uani d . 1 . . C
  C13 0.4713(4) 0.05874(13) 0.4805(4) 0.0196(9) Uani d . 1 . . C
  H13 0.4638 0.0694 0.5621 0.024 Uiso calc R 1 . . H
  C14 0.3660(4) 0.03823(13) 0.3971(4) 0.0211(9) Uani d . 1 . . C
  C15 0.3837(4) 0.02307(14) 0.2792(4) 0.0214(9) Uani d . 1 . . C
  H15 0.3158 0.0081 0.2202 0.026 Uiso calc R 1 . . H
  C16 0.5008(4) 0.02982(13) 0.2476(4) 0.0196(9) Uani d . 1 . . C
  H16 0.5103 0.0198 0.1659 0.024 Uiso calc R 1 . . H
  C17 0.8394(5) 0.12219(16) 0.8835(4) 0.0295(11) Uani d . 1 . . C
  H17A 0.8822 0.0995 0.9421 0.044 Uiso calc R 1 . . H
  H17B 0.7529 0.1272 0.8959 0.044 Uiso calc R 1 . . H
  H17C 0.8911 0.1481 0.9037 0.044 Uiso calc R 1 . . H
  C18 0.2399(5) 0.03322(16) 0.4316(5) 0.0307(11) Uani d . 1 . . C
  H18A 0.1786 0.0547 0.3857 0.046 Uiso calc R 1 . . H
  H18B 0.2538 0.0366 0.5264 0.046 Uiso calc R 1 . . H
  H18C 0.2045 0.0050 0.4053 0.046 Uiso calc R 1 . . H
  C19 0.5664(4) 0.18187(13) 0.4905(4) 0.0165(8) Uani d . 1 . . C
  H19 0.6523 0.1841 0.5450 0.020 Uiso calc R 1 . . H
  C20 0.4668(4) 0.17210(13) 0.5469(4) 0.0196(9) Uani d . 1 . . C
  H20 0.4851 0.1682 0.6390 0.023 Uiso calc R 1 . . H
  C21 0.3409(5) 0.16804(14) 0.4704(4) 0.0209(9) Uani d . 1 . . C
  C22 0.3195(4) 0.17544(14) 0.3365(4) 0.0212(9) Uani d . 1 . . C
  H22 0.2341 0.1733 0.2806 0.025 Uiso calc R 1 . . H
  C23 0.4216(4) 0.18593(12) 0.2842(4) 0.0172(8) Uani d . 1 . . C
  C24 0.4054(5) 0.19548(12) 0.1429(4) 0.0187(9) Uani d . 1 . . C
  C25 0.2854(5) 0.20235(14) 0.0566(4) 0.0215(9) Uani d . 1 . . C
  H25 0.2091 0.2004 0.0863 0.026 Uiso calc R 1 . . H
  C26 0.2759(5) 0.21226(13) -0.0749(4) 0.0232(10) Uani d . 1 . . C
  C27 0.3910(5) 0.21361(13) -0.1110(4) 0.0261(11) Uani d . 1 . . C
  H27 0.3888 0.2192 -0.1999 0.031 Uiso calc R 1 . . H
  C28 0.5084(5) 0.20709(13) -0.0219(4) 0.0225(10) Uani d . 1 . . C
  H28 0.5856 0.2085 -0.0503 0.027 Uiso calc R 1 . . H
  C29 0.2305(5) 0.15688(18) 0.5268(5) 0.0335(12) Uani d . 1 . . C
  H29A 0.1837 0.1826 0.5383 0.050 Uiso calc R 1 . . H
  H29B 0.2642 0.1431 0.6119 0.050 Uiso calc R 1 . . H
  H29C 0.1712 0.1376 0.4671 0.050 Uiso calc R 1 . . H
  C30 0.1456(6) 0.22050(16) -0.1696(5) 0.0339(12) Uani d . 1 . . C
  H30A 0.1569 0.2387 -0.2408 0.051 Uiso calc R 1 . . H
  H30B 0.0886 0.2345 -0.1235 0.051 Uiso calc R 1 . . H
  H30C 0.1067 0.1936 -0.2060 0.051 Uiso calc R 1 . . H
  Re3 0.37483(2) 0.093010(10)
  0.89115(2) 0.02158(6) Uani d . 1 . . Re
  O8 0.4668(5) 0.10920(15) 0.7886(5) 0.0611(14) Uani d . 1 . . O
  O9 0.2276(3) 0.11873(12) 0.8469(4) 0.0397(9) Uani d . 1 . . O
  O10 0.3519(4) 0.03912(12) 0.8818(5) 0.0542(13) Uani d . 1 . . O
  O11 0.4516(4) 0.10585(11) 1.0507(3) 0.0361(9) Uani d . 1 . . O
  O60 -0.0967(9) 0.0157(3) 0.8430(8) 0.050(2) Uiso d P 0.50 . . O
  C60 -0.0244(13) 0.0084(4) 0.9482(11) 0.041(3) Uiso d P 0.50 . . C
  C61 0.0916(18) 0.0397(6) 0.9980(16) 0.055(4) Uiso d P 0.50 . . C
  C62 -0.050(2) -0.0297(7) 1.014(2) 0.078(6) Uiso d P 0.50 . . C
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 0.01409(10) 0.01218(9) 0.01857(10) 0.00078(6) 0.00249(7) -0.00059(6)
  Re2 0.01703(10) 0.01150(9) 0.01687(9) -0.00034(6) 0.00385(7) -0.00073(6)
  O1 0.033(2) 0.0266(17) 0.0254(18) 0.0035(15) 0.0063(15) -0.0036(14)
  O2 0.0199(18) 0.0326(19) 0.0384(19) -0.0043(15) 0.0070(15) 0.0031(15)
  O3 0.031(2) 0.0228(17) 0.0370(19) 0.0150(15) 0.0073(16) 0.0043(14)
  O4 0.040(2) 0.0302(18) 0.039(2) -0.0081(16) 0.0259(18) -0.0063(15)
  O5 0.0192(19) 0.0274(18) 0.036(2) 0.0004(14) -0.0059(16) -0.0003(14)
  O6 0.036(2) 0.0143(16) 0.0237(16) -0.0036(14) 0.0049(14) -0.0019(12)
  O7 0.0188(17) 0.0132(15) 0.0199(16) 0.0009(13) -0.0010(13) -0.0018(12)
  N1 0.0155(19) 0.0141(17) 0.0196(18) 0.0005(14) 0.0005(15) 0.0003(13)
  N2 0.0132(18) 0.0158(17) 0.0196(17) 0.0015(14) 0.0028(14) -0.0007(13)
  N3 0.0162(19) 0.0185(17) 0.0187(18) 0.0013(15) 0.0052(15) 0.0005(14)
  N4 0.025(2) 0.0046(15) 0.0208(18) -0.0007(14) 0.0027(16) 0.0000(12)
  C1 0.017(2) 0.015(2) 0.027(2) 0.0017(17) 0.0064(18) -0.0012(17)
  C2 0.019(2) 0.020(2) 0.024(2) 0.0025(18) 0.0028(19) -0.0008(17)
  C3 0.017(2) 0.020(2) 0.026(2) -0.0021(18) 0.0065(19) -0.0028(17)
  C4 0.027(3) 0.025(2) 0.028(2) -0.001(2) 0.009(2) -0.0038(18)
  C5 0.023(3) 0.014(2) 0.025(2) 0.0005(17) 0.009(2) -0.0003(16)
  C6 0.018(2) 0.022(2) 0.015(2) 0.0014(17) 0.0012(17) 0.0010(16)
  C7 0.015(2) 0.020(2) 0.026(2) 0.0003(17) -0.0019(18) 0.0011(17)
  C8 0.021(2) 0.022(2) 0.026(2) -0.0006(19) -0.0036(19) -0.0006(18)
  C9 0.030(3) 0.016(2) 0.016(2) 0.0003(19) -0.0027(18) -0.0004(16)
  C10 0.022(2) 0.017(2) 0.022(2) 0.0018(17) 0.0042(19) 0.0016(16)
  C11 0.024(2) 0.0085(18) 0.021(2) 0.0027(17) 0.0023(18) 0.0021(15)
  C12 0.020(2) 0.0089(18) 0.019(2) 0.0019(16) 0.0024(17) 0.0013(15)
  C13 0.021(2) 0.013(2) 0.022(2) 0.0038(17) 0.0016(18) 0.0018(16)
  C14 0.017(2) 0.013(2) 0.032(2) 0.0021(17) 0.0032(19) 0.0052(17)
  C15 0.017(2) 0.018(2) 0.027(2) -0.0013(17) 0.0000(18) -0.0011(17)
  C16 0.022(2) 0.0109(19) 0.022(2) 0.0014(17) -0.0006(18) -0.0010(16)
  C17 0.037(3) 0.028(2) 0.018(2) 0.001(2) -0.002(2) -0.0012(18)
  C18 0.019(3) 0.029(3) 0.041(3) 0.000(2) 0.003(2) 0.005(2)
  C19 0.016(2) 0.015(2) 0.0155(19) 0.0005(16) -0.0007(16) -0.0002(15)
  C20 0.023(2) 0.018(2) 0.018(2) 0.0015(18) 0.0050(18) 0.0019(16)
  C21 0.020(2) 0.017(2) 0.026(2) -0.0012(18) 0.0073(19) -0.0013(17)
  C22 0.014(2) 0.022(2) 0.027(2) 0.0011(17) 0.0031(18) -0.0009(17)
  C23 0.020(2) 0.0088(18) 0.020(2) 0.0035(16) 0.0005(17) -0.0022(15)
  C24 0.023(2) 0.0084(19) 0.023(2) 0.0013(16) 0.0028(18) -0.0008(15)
  C25 0.021(2) 0.018(2) 0.022(2) 0.0023(18) -0.0004(18) -0.0017(17)
  C26 0.028(3) 0.010(2) 0.023(2) -0.0010(18) -0.0068(19) -0.0014(16)
  C27 0.046(3) 0.012(2) 0.017(2) -0.001(2) 0.001(2) 0.0005(15)
  C28 0.034(3) 0.0116(19) 0.023(2) -0.0038(19) 0.008(2) -0.0011(16)
  C29 0.022(3) 0.052(3) 0.029(3) -0.006(2) 0.010(2) 0.000(2)
  C30 0.041(3) 0.024(2) 0.027(3) 0.002(2) -0.009(2) 0.0015(19)
  Re3 0.01847(11) 0.01695(10) 0.02495(10) 0.00191(7) -0.00206(8) -0.00318(6)
  O8 0.066(3) 0.068(3) 0.063(3) 0.041(3) 0.041(3) 0.038(2)
  O9 0.0165(18) 0.0292(19) 0.065(3) 0.0063(15) -0.0047(17) -0.0052(18)
  O10 0.040(3) 0.0207(19) 0.090(3) -0.0010(17) -0.004(2) -0.019(2)
  O11 0.038(2) 0.0299(19) 0.0320(19) 0.0043(17) -0.0066(16) -0.0031(15)
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 C1 . 1.936(4) yes
  Re1 C2 . 1.905(5) yes
  Re1 C3 . 1.920(5) yes
  Re1 N1 . 2.169(4) yes
  Re1 N2 . 2.186(4) yes
  Re1 O7 . 2.155(3) yes
  Re2 C4 . 1.925(5) no
  Re2 C5 . 1.915(5) no
  Re2 C6 . 1.900(5) no
  Re2 N3 . 2.175(4) no
  Re2 N4 . 2.196(4) no
  Re2 O7 . 2.127(3) yes
  O1 C1 . 1.145(5) no
  O2 C2 . 1.177(6) no
  O3 C3 . 1.154(6) no
  O4 C4 . 1.162(6) no
  O5 C5 . 1.158(6) no
  O6 C6 . 1.165(5) no
  O7 H7O . 0.76(7) no
  N1 C7 . 1.352(6) no
  N1 C11 . 1.349(6) no
  N2 C16 . 1.339(5) no
  N2 C12 . 1.366(5) no
  N3 C19 . 1.353(5) no
  N3 C23 . 1.357(6) no
  N4 C24 . 1.341(6) no
  N4 C28 . 1.372(6) no
  C7 C8 . 1.386(6) no
  C7 H7 . 0.95 no
  C8 C9 . 1.391(7) no
  C8 H8 . 0.95 no
  C9 C10 . 1.399(6) no
  C9 C17 . 1.505(6) no
  C10 C11 . 1.391(6) no
  C10 H10 . 0.95 no
  C11 C12 . 1.493(6) no
  C12 C13 . 1.368(6) no
  C13 C14 . 1.395(6) no
  C13 H13 . 0.95 no
  C14 C15 . 1.395(6) no
  C14 C18 . 1.494(7) no
  C15 C16 . 1.393(6) no
  C15 H15 . 0.95 no
  C16 H16 . 0.95 no
  C17 H17A . 0.98 no
  C17 H17B . 0.98 no
  C17 H17C . 0.98 no
  C18 H18A . 0.98 no
  C18 H18B . 0.98 no
  C18 H18C . 0.98 no
  C19 C20 . 1.385(6) no
  C19 H19 . 0.95 no
  C20 C21 . 1.381(7) no
  C20 H20 . 0.95 no
  C21 C22 . 1.393(6) no
  C21 C29 . 1.498(6) no
  C22 C23 . 1.387(6) no
  C22 H22 . 0.95 no
  C23 C24 . 1.490(6) no
  C24 C25 . 1.382(6) no
  C25 C26 . 1.402(6) no
  C25 H25 . 0.95 no
  C26 C27 . 1.380(7) no
  C26 C30 . 1.509(7) no
  C27 C28 . 1.372(7) no
  C27 H27 . 0.95 no
  C28 H28 . 0.95 no
  C29 H29A . 0.98 no
  C29 H29B . 0.98 no
  C29 H29C . 0.98 no
  C30 H30A . 0.98 no
  C30 H30B . 0.98 no
  C30 H30C . 0.98 no
  Re3 O11 . 1.720(3) no
  Re3 O10 . 1.722(4) no
  Re3 O9 . 1.724(3) no
  Re3 O8 . 1.722(4) no
  O60 C60 . 1.199(15) ?
  C60 C62 . 1.45(3) ?
  C60 C61 . 1.56(2) ?