#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202239.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_2202239
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m353
_journal_page_last  m355
_publ_section_title
;
Diaquatris(4-pyridylcarboxylato)neodymium(III)
;
_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'
loop_
_publ_author_name
  'Shao, Ting'
  'Zhang, Hong-Tao'
_chemical_formula_moiety  'C18 H16 N3 Nd O8'
_chemical_formula_sum  'C18 H16 N3 Nd O8'
_chemical_formula_iupac  '[Nd (C6 H4 N O2)3 (H2 O)2]'
_chemical_formula_weight  546.58
_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  9.526(2)
_cell_length_b  19.053(4)
_cell_length_c  10.787(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.19(3)
_cell_angle_gamma  90.00
_cell_volume  1956.4(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.856
_diffrn_ambient_temperature  293(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 0.25241(2) 0.51046(2) -0.04413(2) 0.01957(9) Uani d . 1 . . Nd
  O1 0.3452(3) 0.56756(18) 0.1506(3) 0.0316(8) Uani d . 1 . . O
  O2 0.1446(3) 0.61303(16) 0.0849(3) 0.0276(7) Uani d . 1 . . O
  O3 0.1012(4) 0.46213(19) 0.1093(3) 0.0349(8) Uani d . 1 . . O
  O4 -0.0965(3) 0.44003(19) 0.2017(3) 0.0373(9) Uani d . 1 . . O
  O5 0.3780(3) 0.61452(17) -0.1132(3) 0.0357(8) Uani d . 1 . . O
  O6 0.5803(3) 0.57285(17) -0.0386(3) 0.0328(8) Uani d . 1 . . O
  O1W 0.1373(3) 0.40425(17) -0.1363(3) 0.0317(8) Uani d . 1 . . O
  H1WA 0.0614 0.3892 -0.1176 0.040(17) Uiso d R 1 . . H
  H1WB 0.1919 0.3689 -0.1676 0.034(14) Uiso d R 1 . . H
  O2W 0.3869(4) 0.47161(19) -0.2241(3) 0.0359(8) Uani d . 1 . . O
  H2WA 0.4622 0.4508 -0.2061 0.039(16) Uiso d R 1 . . H
  H2WB 0.3600 0.4595 -0.2906 0.05(2) Uiso d R 1 . . H
  N1 0.2392(6) 0.7218(3) 0.5086(5) 0.0594(15) Uani d . 1 . . N
  N2 0.2602(5) 0.4250(3) 0.5534(4) 0.0474(12) Uani d . 1 . . N
  N3 0.7190(5) 0.7923(2) -0.2603(5) 0.0436(12) Uani d . 1 . . N
  C1 0.2397(5) 0.6480(3) 0.2845(5) 0.0307(11) Uani d . 1 . . C
  C2 0.3105(7) 0.6233(3) 0.3886(6) 0.0503(16) Uani d . 1 . . C
  H2 0.356(6) 0.578(3) 0.379(5) 0.055(18) Uiso d . 1 . . H
  C3 0.3052(9) 0.6607(4) 0.4979(6) 0.066(2) Uani d . 1 . . C
  H3 0.350(7) 0.638(3) 0.569(6) 0.06(2) Uiso d . 1 . . H
  C4 0.1732(6) 0.7461(3) 0.4061(6) 0.0454(15) Uani d . 1 . . C
  H4 0.142(6) 0.788(3) 0.410(5) 0.049(18) Uiso d . 1 . . H
  C5 0.1671(6) 0.7108(3) 0.2944(5) 0.0344(12) Uani d . 1 . . C
  H5 0.129(5) 0.730(3) 0.235(5) 0.026(15) Uiso d . 1 . . H
  C6 0.2430(5) 0.6081(2) 0.1653(4) 0.0260(10) Uani d . 1 . . C
  C7 0.1137(5) 0.4339(2) 0.3240(4) 0.0259(10) Uani d . 1 . . C
  C8 0.2597(6) 0.4396(3) 0.3340(5) 0.0356(13) Uani d . 1 . . C
  H8 0.315(6) 0.448(3) 0.282(5) 0.037(16) Uiso d . 1 . . H
  C9 0.3263(6) 0.4345(3) 0.4484(5) 0.0429(14) Uani d . 1 . . C
  H9 0.431(7) 0.439(3) 0.454(6) 0.062(19) Uiso d . 1 . . H
  C10 0.1204(7) 0.4175(4) 0.5430(5) 0.0531(17) Uani d . 1 . . C
  H10 0.077(7) 0.411(3) 0.615(6) 0.06(2) Uiso d . 1 . . H
  C11 0.0429(6) 0.4220(3) 0.4305(5) 0.0434(14) Uani d . 1 . . C
  H11 -0.063(6) 0.419(3) 0.430(5) 0.044(15) Uiso d . 1 . . H
  C12 0.0344(5) 0.4458(2) 0.2028(4) 0.0231(10) Uani d . 1 . . C
  C13 0.5088(5) 0.6182(2) -0.0950(4) 0.0255(10) Uani d . 1 . . C
  C14 0.5812(5) 0.6813(2) -0.1492(4) 0.0239(10) Uani d . 1 . . C
  C15 0.5129(5) 0.7233(3) -0.2358(5) 0.0303(11) Uani d . 1 . . C
  H15 0.423(6) 0.718(3) -0.261(5) 0.041(16) Uiso d . 1 . . H
  C16 0.7194(5) 0.6963(3) -0.1179(6) 0.0381(13) Uani d . 1 . . C
  H16 0.763(6) 0.672(3) -0.065(5) 0.043(17) Uiso d . 1 . . H
  C17 0.7824(6) 0.7517(3) -0.1756(7) 0.0507(17) Uani d . 1 . . C
  H17 0.858(6) 0.765(3) -0.147(5) 0.046(18) Uiso d . 1 . . H
  C18 0.5864(6) 0.7779(3) -0.2883(5) 0.0389(13) Uani d . 1 . . C
  H18 0.541(5) 0.796(3) -0.350(5) 0.031(14) Uiso d . 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 0.01718(14) 0.02338(14) 0.01805(14) -0.00097(10) -0.00064(9) 0.00036(10)
  O1 0.0171(17) 0.045(2) 0.0328(19) 0.0040(15) -0.0032(14) -0.0111(15)
  O2 0.0201(17) 0.0347(18) 0.0277(18) -0.0015(14) -0.0025(14) -0.0049(14)
  O3 0.037(2) 0.045(2) 0.0227(18) -0.0063(16) 0.0000(16) 0.0069(15)
  O4 0.0177(18) 0.057(2) 0.036(2) -0.0001(16) -0.0075(15) 0.0070(17)
  O5 0.0236(19) 0.0344(19) 0.049(2) -0.0072(14) -0.0002(17) 0.0101(16)
  O6 0.0319(19) 0.0305(19) 0.036(2) 0.0044(15) 0.0031(16) 0.0100(15)
  O1W 0.0189(18) 0.0320(19) 0.045(2) -0.0037(14) 0.0083(15) -0.0150(16)
  O2W 0.0221(18) 0.062(2) 0.0230(19) 0.0042(17) -0.0021(15) -0.0084(17)
  N1 0.070(4) 0.068(4) 0.041(3) 0.005(3) 0.000(3) -0.022(3)
  N2 0.051(3) 0.061(3) 0.029(3) 0.009(2) -0.015(2) 0.003(2)
  N3 0.045(3) 0.030(2) 0.057(3) -0.005(2) 0.011(2) 0.012(2)
  C1 0.023(3) 0.039(3) 0.030(3) -0.007(2) 0.006(2) -0.008(2)
  C2 0.059(4) 0.055(4) 0.036(3) 0.012(3) -0.008(3) -0.014(3)
  C3 0.084(5) 0.069(5) 0.042(4) 0.019(4) -0.015(4) -0.016(3)
  C4 0.038(3) 0.040(3) 0.058(4) -0.003(3) 0.007(3) -0.019(3)
  C5 0.025(3) 0.042(3) 0.037(3) -0.004(2) 0.002(2) -0.008(3)
  C6 0.020(2) 0.028(2) 0.030(3) -0.010(2) 0.004(2) -0.006(2)
  C7 0.021(2) 0.032(3) 0.025(3) 0.0014(19) -0.004(2) 0.000(2)
  C8 0.025(3) 0.048(3) 0.034(3) 0.001(2) 0.004(2) 0.001(2)
  C9 0.026(3) 0.059(4) 0.042(4) 0.004(3) -0.013(3) -0.001(3)
  C10 0.047(4) 0.089(5) 0.023(3) 0.003(3) 0.003(3) 0.014(3)
  C11 0.028(3) 0.073(4) 0.030(3) 0.001(3) 0.000(2) 0.012(3)
  C12 0.027(3) 0.021(2) 0.021(2) 0.0000(18) 0.000(2) 0.0031(18)
  C13 0.024(3) 0.025(2) 0.028(3) -0.0012(19) 0.005(2) 0.0004(19)
  C14 0.020(2) 0.023(2) 0.030(3) -0.0001(18) 0.004(2) -0.0005(19)
  C15 0.023(3) 0.031(3) 0.037(3) -0.001(2) -0.001(2) 0.005(2)
  C16 0.024(3) 0.037(3) 0.052(4) -0.007(2) -0.008(3) 0.019(3)
  C17 0.026(3) 0.051(4) 0.074(5) -0.015(3) -0.006(3) 0.011(3)
  C18 0.037(3) 0.041(3) 0.039(3) 0.005(2) 0.001(3) 0.010(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 O6 3_665 2.397(3) yes
  Nd1 O4 3_565 2.406(3) yes
  Nd1 O3 . 2.417(3) yes
  Nd1 O5 . 2.446(3) yes
  Nd1 O2W . 2.480(3) yes
  Nd1 O1W . 2.490(3) yes
  Nd1 O1 . 2.497(3) yes
  Nd1 O2 . 2.631(3) yes
  Nd1 C6 . 2.931(5) ?
  O1 C6 . 1.259(5) ?
  O2 C6 . 1.255(5) ?
  O3 C12 . 1.252(5) ?
  O4 C12 . 1.252(5) ?
  O4 Nd1 3_565 2.406(3) ?
  O5 C13 . 1.256(6) ?
  O6 C13 . 1.245(5) ?
  O6 Nd1 3_665 2.397(3) ?
  O1W H1WA . 0.8108 ?
  O1W H1WB . 0.9232 ?
  O2W H2WA . 0.8358 ?
  O2W H2WB . 0.7865 ?
  N1 C3 . 1.329(9) ?
  N1 C4 . 1.334(8) ?
  N2 C9 . 1.330(7) ?
  N2 C10 . 1.340(8) ?
  N3 C18 . 1.316(7) ?
  N3 C17 . 1.324(8) ?
  C1 C2 . 1.370(8) ?
  C1 C5 . 1.388(7) ?
  C1 C6 . 1.495(6) ?
  C2 C3 . 1.381(8) ?
  C2 H2 . 0.98(6) ?
  C3 H3 . 0.97(6) ?
  C4 C5 . 1.380(8) ?
  C4 H4 . 0.85(6) ?
  C5 H5 . 0.81(5) ?
  C7 C11 . 1.373(7) ?
  C7 C8 . 1.395(7) ?
  C7 C12 . 1.502(6) ?
  C8 C9 . 1.369(8) ?
  C8 H8 . 0.80(5) ?
  C9 H9 . 1.00(7) ?
  C10 C11 . 1.399(8) ?
  C10 H10 . 0.90(6) ?
  C11 H11 . 1.02(6) ?
  C13 C14 . 1.513(6) ?
  C14 C15 . 1.375(7) ?
  C14 C16 . 1.377(7) ?
  C15 C18 . 1.388(7) ?
  C15 H15 . 0.89(6) ?
  C16 C17 . 1.375(8) ?
  C16 H16 . 0.83(5) ?
  C17 H17 . 0.81(6) ?
  C18 H18 . 0.86(5) ?
_cod_database_code 2202239