#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006205.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_2006205
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 707
_journal_page_last 710
_publ_section_title
;
Bis(di-2-pyridylmethanediol-N,N')palladium(II) Chloride Tetrahydrate
and Dichloro(di-2-pyridylmethanediol-N,N')gold(III) Chloride
;
loop_
_publ_author_name
 'Sommerer, Shaun O.'
 'Jircitano, Alan J.'
 'Westcott, Barry L.'
 'Abboud, Khalil A.'
 'Bauer, Jeanette A. Krause'
_chemical_formula_moiety '[Au(C~11~H~10~N~2~O~2~)Cl~2~]Cl'
_chemical_formula_sum 'C11 H10 Au Cl3 N2 O2'
_chemical_formula_weight 505.53
_symmetry_cell_setting 'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a 9.233(2)
_cell_length_b 12.271(3)
_cell_length_c 12.627(3)
_cell_angle_alpha 90.00
_cell_angle_beta 95.58(3)
_cell_angle_gamma 90.00
_cell_volume 1423.8(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 2.358
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0365
_refine_ls_wR_factor_obs  .0898
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
 Au  .13600(2)  .20030(2)  .20162(2)  .02670(11) Uani d . 1 . Au
 Cl1  .1465(2)  .0979(2)  .35241(14)  .0448(4) Uani d . 1 . Cl
 Cl2  -.0925(2)  .14154(14)  .14596(14)  .0379(4) Uani d . 1 . Cl
 Cl3  -.0033(2)  .41599(13)  .29736(13)  .0369(4) Uani d . 1 . Cl
 O1  .5171(5)  .1946(4)  .0170(4)  .0374(11) Uani d . 1 . O
 H1'  .489(7) .148(5) -.029(5) .014(15) Uiso d . 1 . H
 O2  .3283(5)  .0985(4)  .0829(4)  .0351(10) Uani d . 1 . O
 H2'  .372(9) .051(7) .097(7) .04(3)   Uiso d . 1 . H
 N1  .1486(6)  .2824(4)  .0622(4)  .0279(11) Uani d . 1 . N
 N2  .3366(5)  .2634(5)  .2473(4)  .0281(11) Uani d . 1 . N
 C1  .0401(7)  .3438(5)  .0167(5)  .0314(13) Uani d . 1 . C
 H1  -.0466(7)  .3478(5)  .0484(5)  .038 Uiso calc R 1 . H
 C2  .0529(7)  .4009(5)  -.0752(5)  .0341(13) Uani d . 1 . C
 H2  -.0237(7)  .4434(5)  -.1054(5)  .041 Uiso calc R 1 . H
 C3  .1831(8)  .3941(6)  -.1227(5)  .0374(15) Uani d . 1 . C
 H3  .1946(8)  .4329(6)  -.1846(5)  .045 Uiso calc R 1 . H
 C4  .2954(8)  .3288(6)  -.0768(6)  .0352(14) Uani d . 1 . C
 H4  .3827(8)  .3238(6)  -.1076(6)  .042 Uiso calc R 1 . H
 C5  .2763(6)  .2716(5)  .0147(5)  .0265(12) Uani d . 1 . C
 C6  .3957(7)  .2003(5)  .0711(5)  .0272(12) Uani d . 1 . C
 C7  .4408(6)  .2569(5)  .1778(5)  .0278(12) Uani d . 1 . C
 C8  .5757(8)  .3066(5)  .2013(6)  .0364(15) Uani d . 1 . C
 H8  .6484(8)  .3005(5)  .1556(6)  .044 Uiso calc R 1 . H
 C9  .5979(8)  .3655(6)  .2949(6)  .041(2) Uani d . 1 . C
 H9  .6862(8)  .4008(6)  .3120(6)  .049 Uiso calc R 1 . H
 C10  .4909(8)  .3723(5)  .3628(5)  .0356(15) Uani d . 1 . C
 H10  .5068(8)  .4119(5)  .4256(5)  .043 Uiso calc R 1 . H
 C11  .3602(8)  .3206(5)  .3378(6)  .0332(14) Uani d . 1 . C
 H11  .2877(8)  .3252(5)  .3839(6)  .040 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
 Au  .0239(2)  .0326(2)  .02415(15)  .00106(9)  .00533(9)  .00145(9)
 Cl1  .0422(9)  .0563(10)  .0371(9)  .0049(8)  .0105(7)  .0180(8)
 Cl2  .0289(8)  .0423(9)  .0430(9)  -.0054(6)  .0060(6)  -.0002(7)
 Cl3  .0391(8)  .0380(9)  .0335(8)  -.0007(7)  .0022(6)  .0021(7)
 O1  .024(2)  .053(3)  .036(3)  .005(2)  .006(2)  -.006(2)
 O2  .031(2)  .032(2)  .042(3)  .006(2)  .003(2)  .002(2)
 N1  .023(2)  .033(3)  .027(3)  .003(2)  .003(2)  -.002(2)
 N2  .024(2)  .038(3)  .022(3)  .005(2)  .003(2)  .000(2)
 C1  .031(3)  .034(3)  .029(3)  .003(3)  .002(2)  -.009(3)
 C2  .035(3)  .029(3)  .037(3)  .007(3)  .002(3)  -.001(3)
 C3  .045(4)  .039(4)  .028(3)  .000(3)  .003(3)  .006(3)
 C4  .038(4)  .040(3)  .028(3)  .000(3)  .004(3)  .003(3)
 C5  .025(3)  .034(3)  .022(3)  .002(2)  .010(2)  -.002(2)
 C6  .026(3)  .032(3)  .024(3)  .007(2)  .008(2)  .004(2)
 C7  .022(3)  .030(3)  .031(3)  .001(2)  -.001(2)  .003(3)
 C8  .030(3)  .038(4)  .040(4)  .001(3)  -.001(3)  .001(3)
 C9  .037(4)  .038(4)  .047(4)  -.005(3)  -.006(3)  .002(3)
 C10  .045(4)  .031(3)  .029(3)  .001(3)  -.006(3)  -.001(3)
 C11  .036(4)  .039(4)  .025(3)  .003(3)  .005(3)  -.003(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
 Au N2 . 2.039(5) yes
 Au N1 . 2.042(5) yes
 Au Cl2 . 2.275(2) yes
 Au Cl1 . 2.276(2) yes
 O1 C6 . 1.369(8) yes
 O1 H1' .  .84(7) ?
 O2 C6 . 1.410(8) yes
 O2 H2' .  .72(8) ?
 N1 C1 . 1.337(8) yes
 N1 C5 . 1.380(7) yes
 N2 C11 . 1.341(9) yes
 N2 C7 . 1.366(8) yes
 C1 C2 . 1.372(9) yes
 C1 H1 .  .93 ?
 C2 C3 . 1.397(9) yes
 C2 H2 .  .93 ?
 C3 C4 . 1.392(10) yes
 C3 H3 .  .93 ?
 C4 C5 . 1.378(9) yes
 C4 H4 .  .93 ?
 C5 C6 . 1.528(8) yes
 C6 C7 . 1.537(9) yes
 C7 C8 . 1.393(9) yes
 C8 C9 . 1.383(10) yes
 C8 H8 .  .93 ?
 C9 C10 . 1.372(10) yes
 C9 H9 .  .93 ?
 C10 C11 . 1.372(9) yes
 C10 H10 .  .93 ?
 C11 H11 .  .93 ?