#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014651.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_2014651
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m67
_journal_page_last  m70
_publ_section_title
;
(Di-2-pyridylamine-\k^2^N,N')(naphthalene-2,3-diolato-\k^2^O,O')palladium(II)
monohydrate and
(di-2-pyridylamine-\k^2^N,N')(2-oxidonaphthalene-3-carboxylato-
\k^2^O,O')palladium(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_[local]_cod_cif_authors_sg_Hall '-p 2yab'
loop_
_publ_author_name
  'Yue Wang'
  'Yu Mizubayashi'
  'Mamiko Odoko'
  'Nobuo Okabe'
_chemical_formula_moiety  'C20 H15 N3 O2 Pd, H2 O'
_chemical_formula_sum  'C20 H17 N3 O3 Pd'
_chemical_formula_iupac  '[Pd (C10 H6 O2) (C10 H9 N3)], H2 O'
_chemical_formula_weight  453.77
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  9.202(9)
_cell_length_b  17.136(16)
_cell_length_c  11.087(9)
_cell_angle_alpha  90.00
_cell_angle_beta  92.53(3)
_cell_angle_gamma  90.00
_cell_volume  1747(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.1
_exptl_crystal_density_diffrn  1.726
_diffrn_ambient_temperature  296.1
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
  Pd1 0.337797(13) 0.046596(7) 0.470329(10) 0.03023(5) Uani d . 1 . . Pd
  O1 0.47521(13) 0.13529(7) 0.45557(10) 0.0384(3) Uani d . 1 . . O
  O2 0.36955(14) 0.03273(7) 0.29405(11) 0.0367(3) Uani d . 1 . . O
  O3 0.10851(17) 0.05749(11) 0.17438(15) 0.0671(5) Uani d D 1 . . O
  N1 0.20547(16) -0.04658(8) 0.47417(13) 0.0336(3) Uani d . 1 . . N
  N2 0.30958(16) 0.06978(9) 0.64627(13) 0.0350(3) Uani d . 1 . . N
  N3 0.10834(16) -0.01507(10) 0.66266(13) 0.0397(3) Uani d . 1 . . N
  H3 0.0312 -0.0212 0.7027 0.048 Uiso calc R 1 . . H
  C1 0.64962(19) 0.18122(9) 0.31903(15) 0.0341(3) Uani d . 1 . . C
  H1 0.6844 0.2182 0.3745 0.041 Uiso calc R 1 . . H
  C2 0.53717(17) 0.13337(9) 0.34836(14) 0.0312(3) Uani d . 1 . . C
  C3 0.48087(18) 0.07817(10) 0.26085(15) 0.0311(3) Uani d . 1 . . C
  C4 0.53921(19) 0.07292(10) 0.14990(15) 0.0353(4) Uani d . 1 . . C
  H4 0.4997 0.0378 0.0935 0.042 Uiso calc R 1 . . H
  C5 0.7279(2) 0.11222(12) 0.00832(17) 0.0461(4) Uani d . 1 . . C
  H5 0.6928 0.0762 -0.0485 0.055 Uiso calc R 1 . . H
  C6 0.8459(2) 0.15704(14) -0.01655(17) 0.0544(6) Uani d . 1 . . C
  H6 0.8906 0.1510 -0.0896 0.065 Uiso calc R 1 . . H
  C7 0.8994(2) 0.21184(13) 0.06732(19) 0.0541(5) Uani d . 1 . . C
  H7 0.9795 0.2423 0.0498 0.065 Uiso calc R 1 . . H
  C8 0.8344(2) 0.22095(12) 0.17544(18) 0.0465(4) Uani d . 1 . . C
  H8 0.8706 0.2581 0.2301 0.056 Uiso calc R 1 . . H
  C9 0.71372(18) 0.17514(10) 0.20549(15) 0.0348(4) Uani d . 1 . . C
  C10 0.65823(19) 0.11976(10) 0.11929(15) 0.0350(4) Uani d . 1 . . C
  C12 0.11425(19) -0.06231(10) 0.56317(16) 0.0345(4) Uani d . 1 . . C
  C13 0.0216(2) -0.12661(11) 0.55648(17) 0.0418(4) Uani d . 1 . . C
  H13 -0.0436 -0.1351 0.6169 0.050 Uiso calc R 1 . . H
  C14 0.0263(2) -0.17692(12) 0.46194(18) 0.0482(5) Uani d . 1 . . C
  H14 -0.0346 -0.2203 0.4575 0.058 Uiso calc R 1 . . H
  C15 0.1241(2) -0.16250(11) 0.37133(18) 0.0483(5) Uani d . 1 . . C
  H15 0.1310 -0.1965 0.3065 0.058 Uiso calc R 1 . . H
  C16 0.2084(2) -0.09779(11) 0.38043(16) 0.0409(4) Uani d . 1 . . C
  H16 0.2718 -0.0878 0.3193 0.049 Uiso calc R 1 . . H
  C22 0.2025(2) 0.04023(10) 0.71041(16) 0.0369(4) Uani d . 1 . . C
  C23 0.1810(2) 0.06526(13) 0.82945(18) 0.0487(5) Uani d . 1 . . C
  H23 0.1040 0.0456 0.8718 0.058 Uiso calc R 1 . . H
  C24 0.2733(3) 0.11824(13) 0.88182(18) 0.0563(5) Uani d . 1 . . C
  H24 0.2602 0.1353 0.9602 0.068 Uiso calc R 1 . . H
  C25 0.3884(3) 0.14691(13) 0.81672(18) 0.0538(5) Uani d . 1 . . C
  H25 0.4544 0.1823 0.8515 0.065 Uiso calc R 1 . . H
  C26 0.4016(2) 0.12190(11) 0.70099(16) 0.0436(4) Uani d . 1 . . C
  H26 0.4776 0.1416 0.6574 0.052 Uiso calc R 1 . . H
  H31 0.2020 0.0481 0.2020 0.052 Uiso d RD 1 . . H
  H32 0.0971 0.1076 0.1500 0.052 Uiso d RD 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
  Pd1 0.02971(8) 0.03066(8) 0.03039(8) 0.00150(5) 0.00217(5) -0.00064(5)
  O1 0.0434(7) 0.0359(6) 0.0363(6) -0.0056(5) 0.0063(5) -0.0071(5)
  O2 0.0368(6) 0.0395(7) 0.0340(6) -0.0111(5) 0.0050(5) -0.0033(5)
  O3 0.0437(8) 0.1000(14) 0.0581(9) 0.0031(8) 0.0059(7) 0.0179(9)
  N1 0.0325(7) 0.0339(7) 0.0344(7) 0.0015(6) 0.0020(6) 0.0027(5)
  N2 0.0360(7) 0.0363(7) 0.0329(7) 0.0064(6) 0.0022(6) -0.0010(6)
  N3 0.0332(8) 0.0497(9) 0.0369(8) 0.0015(7) 0.0086(6) 0.0015(7)
  C1 0.0356(9) 0.0283(8) 0.0377(8) -0.0018(7) -0.0065(7) -0.0018(7)
  C2 0.0329(8) 0.0277(8) 0.0325(8) 0.0037(6) -0.0029(6) 0.0000(6)
  C3 0.0303(8) 0.0280(8) 0.0347(8) -0.0005(6) -0.0021(7) 0.0018(6)
  C4 0.0374(9) 0.0346(8) 0.0336(8) -0.0081(7) -0.0008(7) -0.0037(7)
  C5 0.0501(11) 0.0519(11) 0.0364(9) -0.0110(9) 0.0034(8) 0.0015(8)
  C6 0.0540(12) 0.0697(15) 0.0403(10) -0.0139(10) 0.0098(9) 0.0125(9)
  C7 0.0467(11) 0.0639(13) 0.0516(11) -0.0219(10) -0.0013(9) 0.0195(10)
  C8 0.0462(11) 0.0445(10) 0.0478(10) -0.0160(9) -0.0089(8) 0.0100(8)
  C9 0.0336(9) 0.0316(8) 0.0385(8) -0.0022(7) -0.0066(7) 0.0076(7)
  C10 0.0357(8) 0.0349(9) 0.0341(8) -0.0034(7) -0.0012(7) 0.0050(7)
  C12 0.0303(8) 0.0380(9) 0.0351(8) 0.0043(7) -0.0004(7) 0.0077(7)
  C13 0.0376(9) 0.0467(11) 0.0413(9) -0.0037(8) 0.0031(8) 0.0122(8)
  C14 0.0530(12) 0.0406(10) 0.0510(10) -0.0123(9) 0.0015(9) 0.0069(9)
  C15 0.0599(12) 0.0393(10) 0.0461(10) -0.0077(9) 0.0055(9) -0.0038(8)
  C16 0.0440(10) 0.0395(9) 0.0399(9) -0.0027(8) 0.0090(8) -0.0001(7)
  C22 0.0367(9) 0.0397(9) 0.0344(8) 0.0090(7) 0.0015(7) 0.0022(7)
  C23 0.0507(12) 0.0580(12) 0.0384(10) 0.0068(10) 0.0108(9) -0.0010(9)
  C24 0.0721(15) 0.0626(14) 0.0348(9) 0.0057(11) 0.0068(10) -0.0095(9)
  C25 0.0638(13) 0.0555(12) 0.0419(10) -0.0060(11) -0.0007(9) -0.0108(9)
  C26 0.0471(10) 0.0436(10) 0.0402(9) -0.0027(8) 0.0017(8) -0.0047(8)
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
  Pd1 O1 . 1.9885(18) yes
  Pd1 O2 . 2.0030(19) yes
  Pd1 N1 . 2.010(2) yes
  Pd1 N2 . 2.019(2) yes
  O1 C2 . 1.341(2) no
  O2 C3 . 1.351(2) no
  O3 H31 . 0.91 no
  O3 H32 . 0.90 no
  N1 C12 . 1.351(3) no
  N1 C16 . 1.361(2) no
  N2 C22 . 1.340(3) no
  N2 C26 . 1.356(2) no
  N3 C12 . 1.371(2) no
  N3 C22 . 1.374(3) no
  N3 H3 . 0.8600 no
  C1 C2 . 1.371(2) no
  C1 C9 . 1.417(3) no
  C1 H1 . 0.9300 no
  C2 C3 . 1.435(2) no
  C3 C4 . 1.367(2) no
  C4 C10 . 1.411(2) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.368(3) no
  C5 C10 . 1.418(3) no
  C5 H5 . 0.9300 no
  C6 C7 . 1.396(3) no
  C6 H6 . 0.9300 no
  C7 C8 . 1.372(3) no
  C7 H7 . 0.9300 no
  C8 C9 . 1.412(3) no
  C8 H8 . 0.9300 no
  C9 C10 . 1.425(3) no
  C12 C13 . 1.393(3) no
  C13 C14 . 1.359(3) no
  C13 H13 . 0.9300 no
  C14 C15 . 1.400(3) no
  C14 H14 . 0.9300 no
  C15 C16 . 1.355(3) no
  C15 H15 . 0.9300 no
  C16 H16 . 0.9300 no
  C22 C23 . 1.410(3) no
  C23 C24 . 1.356(3) no
  C23 H23 . 0.9300 no
  C24 C25 . 1.396(3) no
  C24 H24 . 0.9300 no
  C25 C26 . 1.363(3) no
  C25 H25 . 0.9300 no
  C26 H26 . 0.9300 no