#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011832.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_2011832
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  243
_journal_page_last  245
_publ_section_title
;
Polymeric bis[bis(2,2'-bipyridine)nickel(II)] hexavanadate(V)
;
loop_
_publ_author_name
  'Bi-Zhou Lin'
  'Bi-Zhou Lin'
  'Shi-Xinog Liu'
_chemical_formula_moiety  'C40 H32 N8 Ni2 O17 V6'
_chemical_formula_sum  'C40 H32 N8 Ni2 O17 V6'
_chemical_formula_iupac  '[{Ni (C10 H8 N2)2}2 {V6 O17}]'
_chemical_formula_weight  1319.80
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  15.529(3)
_cell_length_b  14.770(3)
_cell_length_c  10.477(2)
_cell_angle_alpha  90
_cell_angle_beta  92.02(3)
_cell_angle_gamma  90
_cell_volume  2401.5(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.825
_diffrn_ambient_temperature  294(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ni1  .23327(3) 0.47906(3) 0.20088(5)  .02628(15) Uani d . 1 . Ni
  V1  .31294(4) 0.69860(4) 0.31442(6)  .0246(2) Uani d . 1 . V
  V2  .25034(4) 0.64316(4) 0.60422(6)  .0288(2) Uani d . 1 . V
  V3  .08534(4) 0.55778(4) 0.42474(6)  .0271(2) Uani d . 1 . V
  O1  .2776(2) 0.6022(2) 0.2578(3)  .0473(8) Uani d . 1 . O
  O2  .3049(2) 0.7001(3) 0.4861(3)  .0527(9) Uani d . 1 . O
  O3  .4132(2) 0.7112(2) 0.2835(3)  .0464(8) Uani d . 1 . O
  O4  .2499(2) 0.7895(2) 0.2419(3)  .0466(8) Uani d . 1 . O
  O5  .2988(3) 0.5513(3) 0.6370(4)  .088(2) Uani d . 1 . O
  O6  .1460(2) 0.6210(3) 0.5473(3)  .0592(10) Uani d . 1 . O
  O7  .1473(2) 0.4858(2) 0.3493(3)  .0372(7) Uani d . 1 . O
  O8 0 1/2 1/2  .0553(14) Uani d S 1 . O
  O9  .0463(2) 0.6304(2) 0.3235(3)  .0535(9) Uani d . 1 . O
  N1  .3259(2) 0.4165(2) 0.3157(3)  .0313(7) Uani d . 1 . N
  N2  .3345(2) 0.4618(2) 0.0717(3)  .0357(8) Uani d . 1 . N
  N3  .1778(2) 0.3613(2) 0.1252(3)  .0337(7) Uani d . 1 . N
  N4  .1510(2) 0.5317(2) 0.0616(3)  .0299(7) Uani d . 1 . N
  C1  .3211(3) 0.4035(3) 0.4415(4)  .0433(10) Uani d . 1 . C
  H1  .2699 0.4165 0.4811  .080 Uiso d R 1 . H
  C2  .3907(4) 0.3710(4) 0.5147(5)  .0586(14) Uani d . 1 . C
  H2  .3855 0.3611 0.6018  .080 Uiso d R 1 . H
  C3  .4663(4) 0.3538(4) 0.4583(5)  .064(2) Uani d . 1 . C
  H3  .5136 0.3331 0.5069  .080 Uiso d R 1 . H
  C4  .4731(3) 0.3670(4) 0.3285(5)  .0526(13) Uani d . 1 . C
  H4  .5245 0.3560 0.2884  .080 Uiso d R 1 . H
  C5  .4643(3) 0.3788(4) 0.0436(5)  .0505(12) Uani d . 1 . C
  H5  .5082 0.3428 0.0789  .080 Uiso d R 1 . H
  C6  .4618(4) 0.3988(4) -0.0860(5)  .0615(15) Uani d . 1 . C
  H6  .5036 0.3765 -0.1391  .080 Uiso d R 1 . H
  C7  .3965(3) 0.4523(4) -0.1335(5)  .0557(13) Uani d . 1 . C
  H7  .3940 0.4681 -0.2195  .080 Uiso d R 1 . H
  C8  .3340(3) 0.4827(3) -0.0528(4)  .0446(11) Uani d . 1 . C
  H8  .2900 0.5192 -0.0863  .080 Uiso d R 1 . H
  C9  .4008(3) 0.3971(3) 0.2599(4)  .0356(9) Uani d . 1 . C
  C10  .4008(3) 0.4129(3) 0.1197(4)  .0368(9) Uani d . 1 . C
  C11  .1891(3) 0.2775(3) 0.1681(5)  .0467(11) Uani d . 1 . C
  H11  .2221 0.2684 0.2428  .080 Uiso d R 1 . H
  C12  .1532(4) 0.2021(3) 0.1049(5)  .0569(14) Uani d . 1 . C
  H12  .1616 0.1441 0.1373  .080 Uiso d R 1 . H
  C13  .1054(4) 0.2160(3) -0.0056(5)  .0566(14) Uani d . 1 . C
  H13  .0814 0.1670 -0.0498  .080 Uiso d R 1 . H
  C14  .0928(3) 0.3027(3) -0.0512(5)  .0468(12) Uani d . 1 . C
  H14  .0606 0.3127 -0.1263  .080 Uiso d R 1 . H
  C15  .0738(3) 0.4967(3) -0.1330(4)  .0436(11) Uani d . 1 . C
  H15  .0512 0.4537 -0.1897  .080 Uiso d R 1 . H
  C16  .0650(3) 0.5886(4) -0.1596(4)  .0486(12) Uani d . 1 . C
  H16  .0366 0.6076 -0.2345  .080 Uiso d R 1 . H
  C17  .0982(3) 0.6505(3) -0.0750(4)  .0406(10) Uani d . 1 . C
  H17  .0922 0.7121 -0.0912  .080 Uiso d R 1 . H
  C18  .1413(3) 0.6207(3) 0.0357(4)  .0353(9) Uani d . 1 . C
  H18  .1640 0.6631 0.0933  .080 Uiso d R 1 . H
  C19  .1290(3) 0.3750(3) 0.0164(4)  .0332(9) Uani d . 1 . C
  C20  .1164(3) 0.4704(3) -0.0217(4)  .0327(9) Uani d . 1 . 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
  Ni1  .0314(3)  .0207(3)  .0267(3)  .0019(2)  -.0001(2)  -.0008(2)
  V1  .0310(3)  .0230(3)  .0197(3)  -.0031(3)  -.0011(2)  .0037(2)
  V2  .0424(4)  .0238(3)  .0200(3)  .0003(3)  -.0025(3)  .0001(2)
  V3  .0270(3)  .0224(3)  .0322(4)  -.0052(2)  .0029(3)  -.0065(3)
  O1  .066(2)  .026(2)  .048(2)  -.0107(15)  -.021(2)  .0023(13)
  O2  .063(2)  .073(2)  .0213(14)  -.022(2)  .0015(13)  .0039(15)
  O3  .037(2)  .055(2)  .047(2)  -.0057(15)  .0055(13)  .005(2)
  O4  .063(2)  .044(2)  .033(2)  .022(2)  .0058(14)  .0092(14)
  O5  .148(4)  .051(2)  .062(3)  .051(3)  -.027(3)  -.002(2)
  O6  .056(2)  .078(3)  .044(2)  -.027(2)  .003(2)  -.026(2)
  O7  .039(2)  .034(2)  .039(2)  .0061(13)  .0074(13)  -.0023(13)
  O8  .042(3)  .047(3)  .078(4)  -.023(2)  .029(2)  -.019(3)
  O9  .068(2)  .036(2)  .056(2)  .013(2)  -.009(2)  -.004(2)
  N1  .040(2)  .026(2)  .027(2)  .0061(14)  -.0013(14)  .0000(13)
  N2  .035(2)  .038(2)  .034(2)  .004(2)  .0004(14)  .0025(15)
  N3  .041(2)  .023(2)  .037(2)  -.0036(14)  .0059(15)  -.0043(14)
  N4  .030(2)  .027(2)  .032(2)  .0016(13)  -.0036(13)  -.0025(13)
  C1  .059(3)  .041(2)  .031(2)  .009(2)  .002(2)  .001(2)
  C2  .085(4)  .057(3)  .033(2)  .016(3)  -.013(2)  .003(2)
  C3  .067(4)  .068(4)  .056(3)  .029(3)  -.024(3)  .002(3)
  C4  .045(3)  .059(3)  .054(3)  .021(2)  -.006(2)  .001(2)
  C5  .047(3)  .057(3)  .048(3)  .018(2)  .006(2)  .000(2)
  C6  .070(4)  .066(4)  .049(3)  .014(3)  .021(3)  -.008(3)
  C7  .059(3)  .074(4)  .035(2)  .006(3)  .009(2)  .000(2)
  C8  .050(3)  .052(3)  .032(2)  .002(2)  .009(2)  .008(2)
  C9  .041(2)  .031(2)  .034(2)  .011(2)  -.007(2)  -.002(2)
  C10  .036(2)  .036(2)  .038(2)  .006(2)  .004(2)  -.001(2)
  C11  .064(3)  .029(2)  .048(3)  -.002(2)  .016(2)  .000(2)
  C12  .085(4)  .025(2)  .062(3)  -.010(2)  .025(3)  -.005(2)
  C13  .073(4)  .037(3)  .062(3)  -.019(3)  .018(3)  -.021(2)
  C14  .048(3)  .042(3)  .051(3)  -.009(2)  .006(2)  -.021(2)
  C15  .047(3)  .054(3)  .030(2)  .001(2)  -.005(2)  -.009(2)
  C16  .047(3)  .066(3)  .032(2)  .008(2)  -.004(2)  .008(2)
  C17  .044(2)  .038(2)  .041(2)  .002(2)  .003(2)  .009(2)
  C18  .038(2)  .027(2)  .040(2)  -.001(2)  -.003(2)  .003(2)
  C19  .034(2)  .031(2)  .035(2)  -.006(2)  .007(2)  -.011(2)
  C20  .032(2)  .037(2)  .029(2)  -.003(2)  .001(2)  -.007(2)
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
  Ni1 O1 . 2.027(3) yes
  Ni1 N4 . 2.057(3) yes
  Ni1 N1 . 2.060(3) yes
  Ni1 N3 . 2.085(3) yes
  Ni1 O7 . 2.087(3) yes
  Ni1 N2 . 2.125(4) yes
  V1 O3 . 1.612(3) yes
  V1 O1 . 1.630(3) yes
  V1 O2 . 1.808(3) yes
  V1 O4 . 1.814(3) yes
  V2 O5 . 1.584(4) yes
  V2 O6 . 1.738(3) yes
  V2 O2 . 1.740(3) yes
  V2 O4 4_576 1.752(3) yes
  V3 O9 . 1.612(3) yes
  V3 O7 . 1.654(3) yes
  V3 O8 . 1.7833(7) yes
  V3 O6 . 1.822(3) yes
  O4 V2 4_575 1.752(3) ?
  O8 V3 3_566 1.7833(7) ?
  N1 C1 . 1.337(5) ?
  N1 C9 . 1.351(5) ?
  N2 C8 . 1.340(6) ?
  N2 C10 . 1.341(5) ?
  N3 C11 . 1.327(5) ?
  N3 C19 . 1.361(5) ?
  N4 C18 . 1.350(5) ?
  N4 C20 . 1.355(5) ?
  C1 C2 . 1.388(7) ?
  C1 H1 .  .93 ?
  C2 C3 . 1.358(8) ?
  C2 H2 .  .93 ?
  C3 C4 . 1.381(7) ?
  C3 H3 .  .93 ?
  C4 C9 . 1.385(6) ?
  C4 H4 .  .93 ?
  C5 C10 . 1.385(6) ?
  C5 C6 . 1.389(7) ?
  C5 H5 .  .93 ?
  C6 C7 . 1.365(8) ?
  C6 H6 .  .93 ?
  C7 C8 . 1.384(7) ?
  C7 H7 .  .93 ?
  C8 H8 .  .93 ?
  C9 C10 . 1.487(6) ?
  C11 C12 . 1.400(7) ?
  C11 H11 .  .93 ?
  C12 C13 . 1.369(8) ?
  C12 H12 .  .93 ?
  C13 C14 . 1.378(7) ?
  C13 H13 .  .93 ?
  C14 C19 . 1.388(6) ?
  C14 H14 .  .93 ?
  C15 C20 . 1.377(6) ?
  C15 C16 . 1.391(7) ?
  C15 H15 .  .93 ?
  C16 C17 . 1.362(7) ?
  C16 H16 .  .93 ?
  C17 C18 . 1.389(6) ?
  C17 H17 .  .93 ?
  C18 H18 .  .93 ?
  C19 C20 . 1.476(6) ?