#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008489.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_2008489
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  719
_journal_page_last  722
_publ_section_title
;
[1,3-Bis(pyridine-2-carboxamido)propane]palladium(II) monohydrate
and its nickel(II) analogue
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 2/n'
loop_
_publ_author_name
  'Tamura, Masana'
  'Kajikawa, Yuji'
  'Azuma, Nagao'
  'Tani, Hiroyuki'
  'Tajima, Kunihiko'
  'Kanaori, Kenji'
  'Makino, Keisuke'
  'Takayama, Toshio'
_chemical_formula_moiety  'C15 H16 N4 Ni1 O3 '
_chemical_formula_sum            'C15 H16 N4 Ni O3'
_[local]_cod_chemical_formula_sum_orig 'C15 H16 N4 Ni1 O3 '
_chemical_formula_structural  'C15 H16 N4 Ni1 O3 '
_chemical_formula_analytical  'C15 H16 N4 Ni1 O3 '
_chemical_formula_iupac  '[Ni (C15 H14 N4 O2)], H2 O'
_chemical_formula_weight  359.02
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2+x,  -y, 1/2+z'
  '  -x,  -y,  -z'
  ' 1/2-x,  +y, 1/2-z'
_cell_length_a  7.183(2)
_cell_length_b  9.307(3)
_cell_length_c  11.326(3)
_cell_angle_alpha  90
_cell_angle_beta  105.73(2)
_cell_angle_gamma  90
_cell_volume  728.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.636
_diffrn_ambient_temperature  298.2
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_calc_attached_atom
_atom_site_occupancy
  Ni  .25  .10000(10)
  .25  .0418(3) Uani . .  .500
  O1  .3594(5)  .2465(3)  .5881(2)  .0830(10)
  Uani . . 1.000
  O2  .25000  .4494(5)  -.25000  .079(3) Uani . .  .500
  N1  .2193(4)  -.0337(3)  .3714(2)  .0410(10)
  Uani . . 1.000
  N2  .2759(5)  .2339(3)  .3755(3)  .0570(10)
  Uani . . 1.000
  C1  .2685(5)  .0236(4)  .4857(3)  .0460(10)
  Uani . . 1.000
  C2  .1485(5)  -.1678(4)  .3570(3)  .0440(10)
  Uani . . 1.000
  C3  .1339(6)  -.2508(4)  .4551(3)  .052(2) Uani . . 1.000
  C4  .1966(6)  -.1956(5)  .5719(3)  .062(2) Uani . . 1.000
  C5  .2625(6)  -.0549(5)  .5864(3)  .057(2) Uani . . 1.000
  C6  .3093(6)  .1813(4)  .4881(3)  .057(2) Uani . . 1.000
  C7  .2920(8)  .3903(5)  .3642(5)  .099(3) Uani . . 1.000
  C8  .25000  .4422(7)  .25000  .163(8) Uani . .  .500
  H1  .10708  -.20696  .27667  .05266 Uiso . . 1.000
  H2  .08110  -.34489  .44212  .06212 Uiso . . 1.000
  H3  .19485  -.25270  .64112  .07474 Uiso . . 1.000
  H4  .30306  -.01342  .66595  .06881 Uiso . . 1.000
  H5  .20663  .43393  .40457  .11850 Uiso . . 1.000
  H6  .42137  .41675  .40443  .11850 Uiso . . 1.000
  H7  .13965  .49993  .24678  .19555 Uiso . . 1.000
  H8  .283(7)  .390(4)  -.301(3)  .090(10)
  Uiso . . 1.000
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
  Ni  .0577(4)  .0315(3)  .0300(3)  .00000  .0014(3)  .00000
  O1  .100(2)  .080(2)  .0490(10)
  .0260(10)
  -.0120(10)
  -.0330(10)
  O2  .113(4)  .050(2)  .085(3)  .00000  .045(3)  .00000
  N1  .0530(10)
  .0410(10)
  .0270(10)
  .0120(10)
  .0090(10)
  -.0010(10)
  N2  .076(2)  .0360(10)
  .0470(10)
  .0090(10)
  -.0040(10)
  -.0090(10)
  C1  .045(2)  .060(2)  .0300(10)
  .0150(10)
  .0070(10)
  -.0030(10)
  C2  .058(2)  .043(2)  .0320(10)
  .0080(10)
  .0150(10)
  .0030(10)
  C3  .060(2)  .054(2)  .048(2)  .0110(10)
  .0240(10)
  .0110(10)
  C4  .062(2)  .090(3)  .040(2)  .018(2)  .0210(10)
  .019(2)
  C5  .054(2)  .089(3)  .0280(10)
  .017(2)  .0090(10)
  -.0030(10)
  C6  .060(2)  .056(2)  .046(2)  .018(2)  -.0030(10)
  -.0170(10)
  C7  .123(4)  .034(2)  .101(3)  .005(2)  -.033(3) -.014(2)
  C8  .390(10)
  .030(3)  .124(7)  .00000  .160(10)
  .00000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni N1 . . 1.911(3) yes
  Ni N1 . 4_555 1.911(3) no
  Ni N2 . . 1.862(3) yes
  Ni N2 . . 1.862(3) no
  O1 C6 . . 1.248(4) no
  N1 C1 . . 1.355(4) no
  N1 C2 . . 1.341(4) no
  N2 C6 . . 1.326(5) yes
  N2 C7 . . 1.468(5) yes
  C1 C5 . . 1.366(5) no
  C1 C6 . . 1.495(5) no
  C2 C3 . . 1.380(5) no
  C3 C4 . . 1.376(5) no
  C4 C5 . . 1.387(6) no
  C7 C8 . . 1.336(6) no
  O2 H8 . .  .87(4) no
  O2 H8 . 4_554  .87(4) no
  C2 H1 . .  .950 no
  C3 H2 . .  .950 no
  C4 H3 . .  .950 no
  C5 H4 . .  .951 no
  C7 H5 . .  .951 no
  C7 H6 . .  .948 no
  C8 H7 . .  .944 no
  C8 H7 . .  .944 no