#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010422.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_2010422
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  238
_journal_page_last  242
_publ_section_title
;
A Dinitrato(diphenylphenanthroline)palladium(II) Complex
;
loop_
_publ_author_name
  'Tornroos, Karl W.'
_chemical_formula_moiety  'C26 H22 N4 O7 Pd1 S1'
_chemical_formula_sum  'C26 H22 N4 O7 Pd1 S1'
_chemical_formula_weight  640.94
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  8.785(2)
_cell_length_b  11.233(2)
_cell_length_c  14.555(3)
_cell_angle_alpha  72.470(10)
_cell_angle_beta  84.540(10)
_cell_angle_gamma  69.540(10)
_cell_volume  1283.1(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  153.0(10)
_exptl_crystal_density_diffrn  1.659
_refine_ls_R_factor_obs  0.0329
_refine_ls_wR_factor_obs  0.0757
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Pd .18948(5) .11692(4) .44776(3) 0.01530(10)
  N(1n) .4422(5) .0774(4) .3095(3) 0.0240(10)
  N(2n) .2177(6) .3763(4) .3879(3) 0.0280(10)
  O(1) .2820(4) .1158(3) .3144(2) 0.0210(10)
  O(2) .5223(4) .0175(4) .3838(3) 0.0310(10)
  O(3) .4983(5) .1042(4) .2291(3) 0.0410(10)
  O(4) .1096(5) .3174(3) .4093(3) 0.0280(10)
  O(5) .1680(6) .4973(4) .3718(3) 0.0430(10)
  O(6) .3611(5) .3099(4) .3840(4) 0.0500(10)
  N(1) .2398(5) -.0788(4) .4997(3) 0.0160(10)
  C(2) .3098(6) -.1717(5) .4559(3) 0.0180(10)
  C(3) .3410(6) -.3069(5) .5032(3) 0.0180(10)
  C(4) .3037(5) -.3481(4) .5994(3) 0.0170(10)
  C(4a) .2257(5) -.2501(4) .6467(3) 0.0160(10)
  C(5) .1702(6) -.2755(5) .7451(4) 0.0190(10)
  C(6) .0867(6) -.1761(5) .7832(3) 0.0200(10)
  C(6a) .0483(5) -.0390(5) .7283(3) 0.0170(10)
  C(7) -.0459(6) .0719(5) .7618(4) 0.0180(10)
  C(8) -.0610(6) .1964(5) .7019(4) 0.0220(10)
  C(9) .0064(6) .2143(5) .6106(3) 0.0180(10)
  N(10) .0887(5) .1128(4) .5765(3) 0.0170(10)
  C(1a) .1944(5) -.1174(4) .5936(3) 0.0140(10)
  C(10a) .1088(5) -.0128(4) .6347(3) 0.0150(10)
  C(11) .3456(6) -.4927(5) .6515(4) 0.0200(10)
  C(12) .4468(6) -.5475(5) .7321(4) 0.0250(10)
  C(13) .4875(7) -.6813(5) .7803(4) 0.0310(10)
  C(14) .4278(7) -.7606(5) .7482(4) 0.0310(10)
  C(15) .3297(7) -.7076(5) .6677(5) 0.0320(10)
  C(16) .2882(7) -.5720(5) .6182(4) 0.0250(10)
  C(21) -.1274(6) .0579(5) .8567(4) 0.0210(10)
  C(22) -.1267(6) .1390(5) .9129(4) 0.0250(10)
  C(23) -.2111(7) .1314(6) .9986(4) 0.0330(10)
  C(24) -.2924(7) .0432(6) 1.0313(4) 0.0390(10)
  C(25) -.2940(7) -.0383(6) .9763(4) 0.0320(10)
  C(26) -.2125(6) -.0310(5) .8894(4) 0.0240(10)
  S(1) .2328(4) .5109(2) .0716(2) .0580(10)
  O1(S1) .1316(9) .6128(8) -.0105(6) .063(2)
  C1(S1) .1074(14) .4492(12) .1541(9) .063(2)
  C2(S1) .3221(16) .3693(12) .0304(8) .063(2)
  S(2) .2333(10) .4258(8) .0343(6) .050(3)
  O1(S2) .179(3) .570(2) -.03230(10)
  .047(4)
  C1(S2) .438(3) .402(3) .060(2) .047(4)
  C2(S2) .157(4) .416(3) .144(2) .047(4)
  H(2) .3400(6) -.1461(5) .3904(3) 0.017(5)
  H(3) .3880(6) -.3705(5) .4688(3) 0.017(5)
  H(5) .1932(6) -.3646(5) .7839(4) 0.017(5)
  H(6) .0522(6) -.1971(5) .8481(3) 0.017(5)
  H(8) -.1188(6) .2718(5) .7234(4) 0.017(5)
  H(9) -.0069(6) .3019(5) .5713(3) 0.017(5)
  H(12) .4881(6) -.4932(5) .7542(4) 0.048(9)
  H(13) .5567(7) -.7188(5) .8355(4) 0.048(9)
  H(14) .4547(7) -.8522(5) .7819(4) 0.048(9)
  H(15) .2898(7) -.7626(5) .6455(5) 0.048(9)
  H(16) .2210(7) -.5352(5) .5622(4) 0.048(9)
  H(22) -.0684(6) .1993(5) .8923(4) 0.036(7)
  H(23) -.2124(7) .1887(6) 1.0355(4) 0.036(7)
  H(24) -.3475(7) .0376(6) 1.0910(4) 0.033(7)
  H(25) -.3512(7) -.0994(6) .9984(4) 0.036(7)
  H(26) -.2146(6) -.0867(5) .8520(4) 0.036(7)
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
  Pd N(1) . . 1.996(4) yes
  Pd N(10) . . 1.989(4) yes
  Pd O(1) . . 2.034(3) yes
  Pd O(4) . . 2.022(3) yes
  N(1n) O(1) . . 1.321(5) yes
  N(1n) O(2) . . 1.222(5) yes
  N(1n) O(3) . . 1.218(5) yes
  N(2n) O(4) . . 1.302(6) yes
  N(2n) O(5) . . 1.227(6) yes
  N(2n) O(6) . . 1.225(6) yes
  N(1) C(2) . . 1.323(6) yes
  N(1) C(1a) . . 1.369(6) yes
  C(1a) C(10a) . . 1.423(7) yes
  C(1a) C(4a) . . 1.398(6) yes
  C(2) C(3) . . 1.403(7) yes
  C(3) C(4) . . 1.383(6) yes
  C(4) C(4a) . . 1.411(7) yes
  C(4) C(11) . . 1.498(6) yes
  C(4a) C(5) . . 1.445(6) yes
  C(5) C(6) . . 1.348(7) yes
  C(6) C(6a) . . 1.439(6) yes
  C(6a) C(7) . . 1.430(7) yes
  C(6a) C(10a) . . 1.398(6) yes
  C(7) C(8) . . 1.375(7) yes
  C(7) C(21) . . 1.484(7) yes
  C(8) C(9) . . 1.388(7) yes
  C(9) N(10) . . 1.329(6) yes
  N(10) C(10a) . . 1.369(6) yes
  S(1) O1(S1) . . 1.482(8) yes
  S(1) C1(S1) . . 1.708(12) yes
  S(1) C2(S1) . . 1.766(12) yes
  S(2) O1(S2) . . 1.55(2) yes
  S(2) C1(S2) . . 1.78(3) yes
  S(2) C2(S2) . . 1.66(3) yes