data_2010579
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e8
_journal_page_last  e9
_publ_section_title
;
Bis(2,2'-bipyridyl-N,N')tris(nitrato-O,O')neodymium
;
loop_
_publ_author_name
  'Bower, John F.'
  'Cotton, Simon A.'
  'Fawcett, John'
  'Russell, David R.'
_chemical_formula_moiety  'C20 H16 N7 Nd O9'
_chemical_formula_sum  'C20 H16 N7 Nd O9'
_chemical_formula_iupac  '[Nd (N1 O3)3 (C10 H8 N2)2]'
_chemical_formula_weight  642.64
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  16.935(3)
_cell_length_b  9.0806(7)
_cell_length_c  14.987(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2304.8(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  190(2)
_exptl_crystal_density_diffrn  1.852
_diffrn_ambient_temperature  190(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
  Nd1  .0000  .09597(5)  .7500  .01788(16) Uani d S 1 . . Nd
  N1  .0861(3)  .1858(7)  .9146(4)  .0342(14) Uani d . 1 . . N
  O1  .0187(3)  .1242(6)  .9199(4)  .0350(12) Uani d . 1 . . O
  O2  .1171(2)  .1955(6)  .8385(3)  .0332(11) Uani d . 1 . . O
  O3  .1188(4)  .2358(9)  .9817(4)  .071(2) Uani d . 1 . . O
  N2  .0000  .4203(10)  .7500  .078(5) Uani d S 1 . . N
  O4  -.0372(3)  .3470(6)  .8087(5)  .0464(14) Uani d . 1 . . O
  O5  .0000  .5529(10)  .7500  .133(7) Uani d S 1 . . O
  N3  -.0720(3)  -.1317(6)  .6847(4)  .0288(13) Uani d . 1 . . N
  N4  -.1309(3)  .0139(6)  .8264(4)  .0268(12) Uani d . 1 . . N
  C1  -.0379(4)  -.2108(8)  .6210(5)  .0341(15) Uani d . 1 . . C
  H1A  .0150  -.1879  .6048  .041 Uiso calc R 1 . . H
  C2  -.0755(5)  -.3254(8)  .5766(5)  .0401(18) Uani d . 1 . . C
  H2A  -.0494  -.3789  .5308  .048 Uiso calc R 1 . . H
  C3  -.1519(5)  -.3593(10)  .6011(6)  .047(2) Uani d . 1 . . C
  H3A  -.1792  -.4382  .5731  .057 Uiso calc R 1 . . H
  C4  -.1882(4)  -.2774(9)  .6666(6)  .0403(18) Uani d . 1 . . C
  H4A  -.2411  -.2983  .6835  .048 Uiso calc R 1 . . H
  C5  -.1475(4)  -.1650(7)  .7075(5)  .0262(13) Uani d . 1 . . C
  C6  -.1811(4)  -.0732(7)  .7820(5)  .0260(14) Uani d . 1 . . C
  C7  -.2621(4)  -.0768(8)  .8016(6)  .0372(18) Uani d . 1 . . C
  H7A  -.2970  -.1367  .7677  .045 Uiso calc R 1 . . H
  C8  -.2902(4)  .0085(9)  .8709(6)  .0407(18) Uani d . 1 . . C
  H8A  -.3448  .0085  .8855  .049 Uiso calc R 1 . . H
  C9  -.2383(4)  .0928(8)  .9183(6)  .0386(18) Uani d . 1 . . C
  H9A  -.2564  .1511  .9668  .046 Uiso calc R 1 . . H
  C10  -.1593(4)  .0929(8)  .8953(6)  .0353(17) Uani d . 1 . . C
  H10A  -.1237  .1509  .9293  .042 Uiso calc R 1 . . H
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
  Nd1  .0110(2)  .0170(2)  .0257(3)  .000  .00157(18)  .000
  N1  .022(3)  .034(3)  .046(4)  -.009(2)  .000(3)  -.003(3)
  O1  .021(2)  .036(3)  .048(3)  -.0103(19)  .005(2)  -.008(2)
  O2  .017(2)  .040(3)  .042(3)  -.008(2)  -.001(2)  .002(2)
  O3  .048(4)  .104(6)  .060(4)  -.036(4)  -.009(3)  -.025(4)
  N2  .125(12)  .006(4)  .102(11)  .000  -.073(10)  .000
  O4  .042(3)  .030(3)  .067(4)  .015(3)  -.005(3)  -.015(3)
  O5  .236(19)  .007(4)  .154(14)  .000  -.081(13)  .000
  N3  .019(2)  .018(3)  .049(3)  -.001(2)  -.001(2)  -.002(3)
  N4  .013(2)  .025(3)  .042(3)  -.004(2)  .005(2)  .001(3)
  C1  .028(3)  .029(3)  .046(4)  .002(3)  -.003(3)  -.003(3)
  C2  .048(4)  .033(4)  .039(4)  -.002(3)  .006(4)  -.008(3)
  C3  .049(5)  .038(4)  .055(5)  -.015(4)  -.011(4)  -.014(4)
  C4  .031(3)  .040(4)  .050(5)  -.013(3)  -.002(3)  -.004(4)
  C5  .024(3)  .022(3)  .032(4)  -.001(3)  -.005(3)  .002(3)
  C6  .020(3)  .027(3)  .031(3)  -.004(3)  .004(3)  .007(3)
  C7  .019(3)  .036(4)  .056(5)  -.009(3)  .006(3)  -.001(4)
  C8  .019(3)  .045(4)  .058(5)  -.001(3)  .012(3)  .010(4)
  C9  .028(4)  .037(4)  .050(4)  .002(3)  .015(3)  .000(4)
  C10  .022(3)  .033(4)  .052(5)  -.003(3)  .011(3)  -.004(3)
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
  Nd1 O4 . 2.524(5) ?
  Nd1 O4 3_556 2.524(5) ?
  Nd1 O2 . 2.551(5) ?
  Nd1 O2 3_556 2.551(5) ?
  Nd1 O1 . 2.578(6) ?
  Nd1 O1 3_556 2.578(6) ?
  Nd1 N3 . 2.592(6) ?
  Nd1 N3 3_556 2.592(5) ?
  Nd1 N4 . 2.604(5) ?
  Nd1 N4 3_556 2.604(5) ?
  Nd1 N2 . 2.945(9) ?
  Nd1 N1 . 2.979(6) ?
  N1 O3 . 1.235(8) ?
  N1 O2 . 1.259(8) ?
  N1 O1 . 1.272(7) ?
  N2 O5 . 1.203(12) ?
  N2 O4 . 1.271(8) ?
  N2 O4 3_556 1.271(8) ?
  N3 C1 . 1.327(9) ?
  N3 C5 . 1.358(8) ?
  N4 C6 . 1.339(9) ?
  N4 C10 . 1.346(9) ?
  C1 C2 . 1.389(10) ?
  C2 C3 . 1.380(11) ?
  C3 C4 . 1.377(12) ?
  C4 C5 . 1.376(10) ?
  C5 C6 . 1.504(10) ?
  C6 C7 . 1.403(9) ?
  C7 C8 . 1.380(11) ?
  C8 C9 . 1.365(11) ?
  C9 C10 . 1.382(9) ?