data_2200429
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m378
_journal_page_last  m379
_publ_section_title
;
  2,2'-Bipyridine(octacarbonyl)dirhenium(Re---Re)
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'George, Michael W.'
  'Little, Emma L.'
  'Turner, James J.'
_chemical_formula_moiety  'C18 H8 N2 O8 Re2'
_chemical_formula_sum  'C18 H8 N2 O8 Re2'
_chemical_formula_weight  752.66
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.155(5)
_cell_length_b  13.586(5)
_cell_length_c  14.972(8)
_cell_angle_alpha  80.55(5)
_cell_angle_beta  73.07(4)
_cell_angle_gamma  85.40(5)
_cell_volume  1948.1(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  2.566
_diffrn_ambient_temperature  220(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  .84644(5)  .72901(4)  .96382(3)  .02809(16) Uani d . 1 . . Re
  Re2  .53124(5)  .71670(4) 1.04708(3)  .02721(16) Uani d . 1 . . Re
  N1  .8327(9)  .8829(8)  .9839(7)  .027(2) Uani d . 1 . . N
  C2  .8416(11)  .9037(9) 1.0678(9)  .025(2) Uani d . 1 . . C
  C3  .8340(13) 1.0011(10) 1.0871(10)  .033(3) Uani d . 1 . . C
  H3  .8412 1.0137 1.1460  .040 Uiso calc R 1 . . H
  C4  .8156(13) 1.0803(10) 1.0184(10)  .037(3) Uani d . 1 . . C
  H4  .8086 1.1473 1.0304  .044 Uiso calc R 1 . . H
  C5  .8080(14) 1.0593(11)  .9340(11)  .039(3) Uani d . 1 . . C
  H5  .7960 1.1118  .8863  .047 Uiso calc R 1 . . H
  C6  .8178(13)  .9611(10)  .9184(10)  .036(3) Uani d . 1 . . C
  H6  .8138  .9478  .8589  .043 Uiso calc R 1 . . H
  N1'  .8713(10)  .7265(8) 1.1042(8)  .031(2) Uani d . 1 . . N
  C2'  .8656(11)  .8163(10) 1.1358(9)  .026(3) Uani d . 1 . . C
  C3'  .8803(13)  .8219(11) 1.2224(10)  .036(3) Uani d . 1 . . C
  H3'  .8784  .8852 1.2420  .043 Uiso calc R 1 . . H
  C4'  .8979(13)  .7357(11) 1.2818(10)  .039(3) Uani d . 1 . . C
  H4'  .9027  .7382 1.3438  .047 Uiso calc R 1 . . H
  C5'  .9084(13)  .6463(11) 1.2482(10)  .040(3) Uani d . 1 . . C
  H5'  .9254  .5860 1.2859  .048 Uiso calc R 1 . . H
  C6'  .8942(12)  .6444(11) 1.1599(9)  .032(3) Uani d . 1 . . C
  H6'  .9010  .5819 1.1379  .039 Uiso calc R 1 . . H
  C11  .8510(14)  .5874(11)  .9642(11)  .040(3) Uani d . 1 . . C
  O11  .8537(12)  .5035(8)  .9648(10)  .062(3) Uani d . 1 . . O
  C12 1.0396(14)  .7294(11)  .9022(11)  .040(3) Uani d . 1 . . C
  O12 1.1545(10)  .7256(10)  .8604(8)  .058(3) Uani d . 1 . . O
  C13  .8117(13)  .7510(10)  .8432(8)  .034(3) Uani d . 1 . . C
  O13  .7885(11)  .7705(10)  .7713(8)  .057(3) Uani d . 1 . . O
  C21  .5504(16)  .6269(13)  .9519(11)  .046(4) Uani d . 1 . . C
  O21  .5626(13)  .5751(9)  .8970(8)  .059(3) Uani d . 1 . . O
  C22  .5279(14)  .8338(12)  .9513(11)  .041(3) Uani d . 1 . . C
  O22  .5298(11)  .9025(10)  .8966(8)  .057(3) Uani d . 1 . . O
  C23  .5370(13)  .8117(11) 1.1342(10)  .036(3) Uani d . 1 . . C
  O23  .5442(11)  .8660(8) 1.1815(8)  .050(3) Uani d . 1 . . O
  C24  .3340(14)  .6995(11) 1.0942(10)  .035(3) Uani d . 1 . . C
  O24  .2186(10)  .6913(9) 1.1181(8)  .051(3) Uani d . 1 . . O
  C25  .5882(14)  .6058(10) 1.1340(9)  .034(3) Uani d . 1 . . C
  O25  .6218(11)  .5440(8) 1.1841(8)  .049(3) Uani d . 1 . . O
  Re3  .24594(5)  .65085(4) .41160(3)  .02698(16) Uani d . 1 . . Re
  Re4  .19284(5)  .79814(4) .55540(3)  .02662(16) Uani d . 1 . . Re
  N1*  .3415(10)  .8972(8) .4548(7)  .027(2) Uani d . 1 . . N
  C2*  .4734(12)  .8846(9) .4545(8)  .026(3) Uani d . 1 . . C
  C3*  .5790(14)  .9424(10) .3939(10)  .038(3) Uani d . 1 . . C
  H3*  .6719  .9298 .3953  .046 Uiso calc R 1 . . H
  C4*  .5425(15) 1.0203(11) .3307(10)  .042(3) Uani d . 1 . . C
  H4*  .6108 1.0623 .2878  .050 Uiso calc R 1 . . H
  C5*  .4070(17) 1.0352(11) .3314(10)  .045(4) Uani d . 1 . . C
  H5*  .3809 1.0875 .2887  .054 Uiso calc R 1 . . H
  C6*  .3084(14)  .9737(10) .3944(9)  .035(3) Uani d . 1 . . C
  H6*  .2146  .9857 .3951  .042 Uiso calc R 1 . . H
  N1*'  .3884(10)  .7521(8) .5832(8)  .031(2) Uani d . 1 . . N
  C2*'  .5009(12)  .8041(10) .5261(9)  .029(3) Uani d . 1 . . C
  C3*'  .6301(13)  .7795(13) .5408(10)  .042(4) Uani d . 1 . . C
  H3*B  .7096  .8118 .4996  .051 Uiso calc R 1 . . H
  C4*'  .6417(14)  .7090(11) .6143(10)  .039(3) Uani d . 1 . . C
  H4*B  .7291  .6933 .6252  .046 Uiso calc R 1 . . H
  C5*'  .5284(15)  .6611(14) .6722(11)  .053(4) Uani d . 1 . . C
  H5*B  .5356  .6121 .7238  .064 Uiso calc R 1 . . H
  C6*'  .4051(14)  .6847(12) .6547(10)  .041(3) Uani d . 1 . . C
  H6*B  .3263  .6514 .6956  .049 Uiso calc R 1 . . H
  C31  .2893(14)  .5514(11) .5137(10)  .038(3) Uani d . 1 . . C
  O31  .3186(13)  .4977(10) .5707(10)  .069(4) Uani d . 1 . . O
  C32  .0478(13)  .6280(10) .4698(10)  .034(3) Uani d . 1 . . C
  O32  -.0672(10)  .6144(8) .5018(8)  .048(3) Uani d . 1 . . O
  C33  .4430(13)  .6847(9) .3690(10)  .031(3) Uani d . 1 . . C
  O33  .5563(10)  .7035(8) .3468(7)  .042(2) Uani d . 1 . . O
  C34  .2555(14)  .5606(11) .3224(10)  .039(3) Uani d . 1 . . C
  O34  .2543(12)  .5077(8) .2698(7)  .049(3) Uani d . 1 . . O
  C35  .2082(13)  .7750(10) .3314(9)  .034(3) Uani d . 1 . . C
  O35  .1877(11)  .8473(8) .2866(8)  .047(2) Uani d . 1 . . O
  C41  .0901(13)  .6923(11) .6436(9)  .034(3) Uani d . 1 . . C
  O41  .0339(11)  .6278(9) .6957(8)  .053(3) Uani d . 1 . . O
  C42  .1400(13)  .8848(11) .6500(10)  .036(3) Uani d . 1 . . C
  O42  .1009(12)  .9358(10) .7055(8)  .058(3) Uani d . 1 . . O
  C43  .0336(14)  .8477(10) .5133(10)  .035(3) Uani d . 1 . . C
  O43  -.0613(10)  .8751(9) .4896(9)  .054(3) Uani d . 1 . . O
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  .0261(3)  .0283(3)  .0312(3)  .00319(19)  -.0084(2)  -.0095(2)
  Re2  .0265(3)  .0255(3)  .0299(3)  -.00139(19)  -.0077(2)  -.0049(2)
  N1  .019(5)  .026(6)  .029(5)  -.001(4)  .000(4)  .000(4)
  C2  .019(5)  .021(6)  .036(7)  .002(4)  -.010(5)  -.004(5)
  C3  .034(7)  .029(7)  .039(7)  .003(5)  -.012(6)  -.007(6)
  C4  .033(7)  .027(7)  .049(8)  .010(5)  -.008(6)  -.013(6)
  C5  .034(7)  .036(8)  .047(8)  -.002(6)  -.014(6)  -.002(6)
  C6  .034(7)  .036(8)  .033(7)  -.005(6)  -.005(5)  -.002(6)
  N1'  .025(5)  .026(6)  .046(6)  .001(4)  -.017(5)  -.005(5)
  C2'  .013(5)  .033(7)  .034(7)  .000(5)  -.007(5)  -.007(5)
  C3'  .035(7)  .043(8)  .038(7)  .003(6)  -.019(6)  -.016(6)
  C4'  .031(7)  .048(9)  .041(8)  -.004(6)  -.018(6)  .001(7)
  C5'  .028(6)  .042(8)  .045(8)  .000(6)  -.015(6)  .010(6)
  C6'  .023(6)  .040(8)  .034(7)  -.003(5)  -.006(5)  -.008(6)
  C11  .041(7)  .032(8)  .051(9)  .011(6)  -.016(6)  -.014(7)
  O11  .067(7)  .032(7)  .095(10)  .014(5)  -.029(7)  -.025(6)
  C12  .035(7)  .039(8)  .051(8)  .011(6)  -.013(6)  -.027(7)
  O12  .026(5)  .085(9)  .061(7)  .003(5)  -.001(5)  -.025(7)
  C13  .040(7)  .037(8)  .016(6)  .005(6)  .001(5)  -.001(5)
  O13  .054(6)  .082(9)  .037(6)  .021(6)  -.021(5)  -.017(6)
  C21  .050(8)  .052(10)  .042(8)  -.015(7)  -.024(7)  .007(7)
  O21  .081(8)  .051(7)  .051(7)  -.006(6)  -.016(6)  -.031(6)
  C22  .032(7)  .040(9)  .043(8)  -.004(6)  -.005(6)  .003(7)
  O22  .051(6)  .065(8)  .044(6)  .006(6)  -.003(5)  .002(6)
  C23  .029(6)  .040(8)  .036(7)  -.008(6)  -.008(5)  .002(6)
  O23  .064(7)  .044(6)  .051(6)  -.008(5)  -.020(5)  -.022(5)
  C24  .034(7)  .036(8)  .037(7)  -.001(6)  -.015(6)  .000(6)
  O24  .033(6)  .054(7)  .062(7)  .000(5)  -.010(5)  -.008(6)
  C25  .040(7)  .030(7)  .032(7)  -.015(6)  -.006(6)  -.005(6)
  O25  .052(6)  .040(6)  .059(7)  -.011(5)  -.030(5)  .014(5)
  Re3  .0268(3)  .0234(3)  .0300(3)  .00046(19)  -.0071(2)  -.0041(2)
  Re4  .0212(2)  .0273(3)  .0311(3)  .00023(19)  -.00580(19)  -.0071(2)
  N1*  .026(5)  .031(6)  .027(5)  .000(4)  -.011(4)  -.009(4)
  C2*  .027(6)  .020(6)  .029(6)  -.005(5)  -.001(5)  -.006(5)
  C3*  .038(7)  .030(7)  .046(8)  -.006(6)  -.004(6)  -.015(6)
  C4*  .049(8)  .035(8)  .036(8)  -.015(6)  .000(6)  -.008(6)
  C5*  .063(10)  .034(8)  .036(8)  -.009(7)  -.010(7)  -.002(6)
  C6*  .044(7)  .030(7)  .034(7)  .006(6)  -.011(6)  -.014(6)
  N1*'  .029(5)  .032(6)  .035(6)  .003(4)  -.012(4)  -.006(5)
  C2*'  .020(5)  .037(7)  .031(6)  -.002(5)  -.006(5)  -.015(6)
  C3*'  .024(6)  .067(11)  .044(8)  .002(6)  -.014(6)  -.025(8)
  C4*'  .037(7)  .046(9)  .037(7)  .016(6)  -.017(6)  -.016(7)
  C5*'  .041(8)  .076(12)  .040(8)  .014(8)  -.013(7)  -.004(8)
  C6*'  .030(7)  .059(10)  .034(7)  .002(6)  -.009(6)  -.012(7)
  C31  .038(7)  .029(7)  .041(8)  -.001(6)  -.010(6)  .011(6)
  O31  .071(8)  .061(8)  .071(8)  .005(6)  -.031(7)  .019(7)
  C32  .032(7)  .027(7)  .046(8)  .009(5)  -.016(6)  -.009(6)
  O32  .039(6)  .038(6)  .066(7)  -.006(4)  -.009(5)  -.008(5)
  C33  .040(8)  .010(6)  .045(8)  .008(5)  -.017(6)  -.007(5)
  O33  .031(5)  .040(6)  .055(6)  -.003(4)  -.010(4)  -.003(5)
  C34  .032(7)  .042(9)  .040(8)  .001(6)  -.008(6)  .001(7)
  O34  .062(7)  .047(7)  .040(6)  -.002(5)  -.013(5)  -.012(5)
  C35  .038(7)  .031(8)  .033(7)  -.017(6)  -.010(6)  -.001(6)
  O35  .062(7)  .032(6)  .051(6)  -.001(5)  -.025(5)  -.001(5)
  C41  .029(6)  .039(8)  .031(7)  -.007(6)  -.003(5)  -.006(6)
  O41  .049(6)  .051(7)  .044(6)  -.016(5)  .009(5)  .003(5)
  C42  .030(6)  .034(8)  .045(8)  -.008(6)  -.011(6)  -.006(6)
  O42  .059(7)  .068(8)  .050(7)  .000(6)  -.007(5)  -.038(6)
  C43  .035(7)  .024(7)  .047(8)  -.002(5)  -.012(6)  -.003(6)
  O43  .034(5)  .052(7)  .082(8)  .009(5)  -.027(6)  -.012(6)
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 Re2 . 3.0856(18) ?
  Re1 N1 . 2.149(10) ?
  Re1 N1' . 2.184(11) ?
  Re1 C11 . 1.920(15) ?
  Re1 C12 . 1.909(14) ?
  Re1 C13 . 1.910(13) ?
  Re2 C21 . 1.982(17) ?
  Re2 C22 . 1.964(16) ?
  Re2 C23 . 1.995(14) ?
  Re2 C24 . 1.940(13) ?
  Re2 C25 . 1.988(15) ?
  N1 C2 . 1.360(16) ?
  N1 C6 . 1.353(17) ?
  C2 C3 . 1.391(17) ?
  C2 C2' . 1.486(17) ?
  C3 C4 . 1.40(2) ?
  C4 C5 . 1.37(2) ?
  C5 C6 . 1.38(2) ?
  N1' C2' . 1.371(16) ?
  N1' C6' . 1.326(17) ?
  C2' C3' . 1.363(17) ?
  C3' C4' . 1.38(2) ?
  C4' C5' . 1.37(2) ?
  C5' C6' . 1.377(19) ?
  C11 O11 . 1.136(17) ?
  C12 O12 . 1.154(17) ?
  C13 O13 . 1.154(16) ?
  C21 O21 . 1.142(19) ?
  C22 O22 . 1.134(18) ?
  C23 O23 . 1.123(17) ?
  C24 O24 . 1.130(16) ?
  C25 O25 . 1.131(17) ?
  Re3 Re4 . 3.0816(18) ?
  Re3 C31 . 1.994(14) ?
  Re3 C32 . 1.973(14) ?
  Re3 C33 . 1.982(13) ?
  Re3 C34 . 1.934(16) ?
  Re3 C35 . 1.984(15) ?
  Re4 N1* . 2.166(11) ?
  Re4 N1*' . 2.170(10) ?
  Re4 C41 . 1.927(14) ?
  Re4 C42 . 1.918(14) ?
  Re4 C43 . 1.935(14) ?
  N1* C2* . 1.336(15) ?
  N1* C6* . 1.351(17) ?
  C2* C3* . 1.387(18) ?
  C2* C2*' . 1.470(19) ?
  C3* C4* . 1.40(2) ?
  C4* C5* . 1.37(2) ?
  C5* C6* . 1.38(2) ?
  N1*' C2*' . 1.378(16) ?
  N1*' C6*' . 1.330(19) ?
  C2*' C3*' . 1.398(17) ?
  C3*' C4*' . 1.36(2) ?
  C4*' C5*' . 1.36(2) ?
  C5*' C6*' . 1.36(2) ?
  C31 O31 . 1.121(17) ?
  C32 O32 . 1.144(16) ?
  C33 O33 . 1.139(16) ?
  C34 O34 . 1.153(18) ?
  C35 O35 . 1.136(17) ?
  C41 O41 . 1.140(17) ?
  C42 O42 . 1.133(17) ?
  C43 O43 . 1.136(16) ?
  C3 H3 .  .95 ?
  C4 H4 .  .95 ?
  C5 H5 .  .95 ?
  C6 H6 .  .95 ?
  C3' H3' .  .95 ?
  C4' H4' .  .95 ?
  C5' H5' .  .95 ?
  C6' H6' .  .95 ?
  C3* H3* .  .95 ?
  C4* H4* .  .95 ?
  C5* H5* .  .95 ?
  C6* H6* .  .95 ?
  C3*' H3*B .  .95 ?
  C4*' H4*B .  .95 ?
  C5*' H5*B .  .95 ?
  C6*' H6*B .  .95 ?