#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006500.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_2006500
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1218
_journal_page_last   1220
_publ_section_title
;
4:1 Lewis Base Adducts of Palladium Dichloride:
[Pd(3-picoline)~4~]Cl~2~.2H~2~O
;
loop_
_publ_author_name
  'Chen, Wei'
  'Liu, Cai-ming'
  'Xiong, Ren-gen'
  'You, Xiao-zeng'
_chemical_formula_moiety   'Pd (C6 H7 N)4 Cl2, 2H2 O'
_chemical_formula_sum   'C24 H32 Cl2 N4 O2 Pd'
_chemical_formula_iupac   '[Pd (C6 H7 N)4] Cl2, 2H2 O'
_chemical_formula_weight   585.84
_symmetry_cell_setting   Triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a   9.0700(10)
_cell_length_b   9.7340(10)
_cell_length_c   9.779(2)
_cell_angle_alpha   117.860(10)
_cell_angle_beta   112.160(10)
_cell_angle_gamma   92.360(10)
_cell_volume   681.5(2)
_cell_formula_units_Z   1
_cell_measurement_temperature   300(2)
_exptl_crystal_density_diffrn   1.427
_diffrn_ambient_temperature   300(2)
_refine_ls_R_factor_obs  .032
_refine_ls_wR_factor_obs  .083
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
  Pd 0 0 0  .03256(12) Uani d S 1 . Pd
  Cl  .21187(11)  .29575(11)  .46705(12)  .0625(2) Uani d . 1 . Cl
  N1  .0659(3)  .1625(3)  -.0543(3)  .0356(4) Uani d . 1 . N
  N2  .2116(3)  -.0678(2)  .0182(3)  .0349(4) Uani d . 1 . N
  C1  .1503(3)  .3145(3)  .0734(4)  .0425(6) Uani d . 1 . C
  H1  .1780(3)  .3437(3)  .1869(4)  .051 Uiso calc R 1 . H
  C2  .1976(4)  .4299(4)  .0420(4)  .0493(7) Uani d . 1 . C
  C3  .1552(4)  .3824(4)  -.1279(5)  .0563(8) Uani d . 1 . C
  H3  .1854(4)  .4565(4)  -.1538(5)  .068 Uiso calc R 1 . H
  C4  .0691(4)  .2271(4)  -.2584(4)  .0551(8) Uani d . 1 . C
  H4  .0412(4)  .1952(4)  -.3727(4)  .066 Uiso calc R 1 . H
  C5  .0243(4)  .1185(4)  -.2194(4)  .0456(6) Uani d . 1 . C
  H5  -.0355(4)  .0133(4)  -.3081(4)  .055 Uiso calc R 1 . H
  C6  .2917(8)  .5989(5)  .1900(7)  .0807(13) Uani d . 1 . C
  H6A  .393(7)  .602(6)  .205(7)  .093(17) Uiso d . 1 . H
  H6B  .274(8)  .619(8)  .275(9)  .13(3)   Uiso d . 1 . H
  H6C  .259(6)  .680(7)  .167(7)  .098(16) Uiso d . 1 . H
  C7  .3434(3)  -.0038(3)  .1724(3)  .0404(6) Uani d . 1 . C
  H7  .3375(3)  .0758(3)  .2700(3)  .048 Uiso calc R 1 . H
  C8  .4877(3)  -.0513(4)  .1922(4)  .0455(6) Uani d . 1 . C
  C9  .4932(4)  -.1683(4)  .0453(4)  .0534(7) Uani d . 1 . C
  H9  .5887(4)  -.2026(4)  .0535(4)  .064 Uiso calc R 1 . H
  C10  .3586(4)  -.2346(4)  -.1133(4)  .0547(7) Uani d . 1 . C
  H10  .3623(4)  -.3137(4)  -.2126(4)  .066 Uiso calc R 1 . H
  C11  .2182(4)  -.1829(4)  -.1237(4)  .0462(6) Uani d . 1 . C
  H11  .1263(4)  -.2284(4)  -.2307(4)  .055 Uiso calc R 1 . H
  C12  .6310(5)  .0236(6)  .3697(6)  .0747(12) Uani d . 1 . C
  H12A  .597(7)  .086(7)  .460(8)  .12(2)   Uiso d . 1 . H
  H12B  .704(8)  .047(8)  .357(9)  .13(3)   Uiso d . 1 . H
  H12C  .667(8)  -.063(8)  .400(8)  .13(2)   Uiso d . 1 . H
  OW1  .0845(8)  -.4199(8)  -.5558(8)  .084(2) Uiso d P  .50 . O
  HO1A  .1486  -.3776  -.5194  .080 Uiso d . 1 . H
  HO1B  .0145  -.4601  -.5800  .080 Uiso d . 1 . H
  OW2  .4860(11)  -.3993(11)  -.4138(12)  .119(2) Uiso d P  .50 . O
  HO2A  .5336  -.4214  -.3622  .110 Uiso d . 1 . H
  HO2B  .4270  -.3880  -.4579  .110 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
  Pd  .0324(2)  .0327(2)  .0393(2)  .00970(11)  .01920(12)  .02111(13)
  Cl  .0658(5)  .0593(5)  .0648(5)  .0151(4)  .0349(4)  .0300(4)
  N1  .0357(11)  .0369(11)  .0423(11)  .0110(9)  .0216(9)  .0234(9)
  N2  .0347(10)  .0324(10)  .0420(11)  .0086(8)  .0201(9)  .0204(9)
  C1  .0477(15)  .0402(14)  .0439(14)  .0116(12)  .0245(12)  .0220(12)
  C2  .052(2)  .0384(14)  .062(2)  .0116(12)  .0277(14)  .0274(13)
  C3  .061(2)  .057(2)  .074(2)  .0148(15)  .033(2)  .048(2)
  C4  .064(2)  .063(2)  .048(2)  .015(2)  .0257(15)  .036(2)
  C5  .049(2)  .0468(15)  .0419(14)  .0106(12)  .0209(12)  .0233(12)
  C6  .098(4)  .043(2)  .088(3)  .002(2)  .040(3)  .027(2)
  C7  .0400(14)  .0398(13)  .0443(14)  .0116(11)  .0212(12)  .0221(11)
  C8  .0392(14)  .0463(15)  .053(2)  .0116(12)  .0197(12)  .0285(13)
  C9  .045(2)  .059(2)  .070(2)  .0257(14)  .0335(15)  .037(2)
  C10  .061(2)  .054(2)  .052(2)  .0226(15)  .035(2)  .0215(14)
  C11  .049(2)  .049(2)  .0418(14)  .0148(13)  .0241(12)  .0214(12)
  C12  .049(2)  .092(3)  .061(2)  .022(2)  .013(2)  .033(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
  Pd N1 . 2.021(2) y
  Pd N1 2 2.021(2) ?
  Pd N2 . 2.026(2) y
  Pd N2 2 2.026(2) ?
  N1 C1 . 1.340(3) ?
  N1 C5 . 1.347(4) ?
  N2 C7 . 1.338(3) ?
  N2 C11 . 1.341(4) ?
  C1 C2 . 1.387(4) ?
  C2 C3 . 1.381(5) ?
  C2 C6 . 1.503(5) ?
  C3 C4 . 1.368(5) ?
  C4 C5 . 1.373(4) ?
  C7 C8 . 1.381(4) ?
  C8 C9 . 1.375(5) ?
  C8 C12 . 1.507(5) ?
  C9 C10 . 1.372(5) ?
  C10 C11 . 1.375(4) ?