#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200613.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_2200613
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m494
_journal_page_last  m495
_publ_section_title
;
cis-(2-Amino-1,1-dimethylethylamine)dichloropalladium(II) ethanol hemisolvate
;
loop_
_publ_author_name
  'Farrugia, Louis J.'
  'Cross, Ronald J.'
  'Barley, Helen R. L.'
_chemical_formula_moiety  'C4 H12 Cl2 N2 Pd, 0.5 C2 H6 O'
_chemical_formula_sum  'C5 H15 Cl2 N2 O0.5 Pd'
_chemical_formula_iupac  'C4 H12 Cl2 N2 Pd, 0.5 C2 H6 O'
_chemical_formula_weight  288.49
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y, z'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, -y+1/2, z+1/2'
_cell_length_a  16.435(5)
_cell_length_b  7.562(5)
_cell_length_c  16.527(4)
_cell_angle_alpha  90
_cell_angle_beta  90.28(2)
_cell_angle_gamma  90
_cell_volume  2053.9(16)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.866
_diffrn_ambient_temperature  150(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_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
  Pd  .750252(10)  .07626(2)  .182124(9)  .02253(6) Uani d . 1 . . Pd
  Cl2  .84550(4)  -.06266(8)  .26453(4)  .03756(15) Uani d . 1 . . Cl
  Cl1  .84636(4)  .17181(10)  .09074(3)  .03878(16) Uani d . 1 . . Cl
  N1  .66102(11)  .1942(3)  .11725(10)  .0254(4) Uani d . 1 . . N
  H12  .6606  .3134  .1283  .054(10) Uiso calc R 1 . . H
  H11  .671  .1799  .0629  .043(8) Uiso calc R 1 . . H
  N2  .65645(12)  .0038(3)  .25503(12)  .0313(4) Uani d . 1 . . N
  H21  .6488  -.1165  .252  .050(9) Uiso calc R 1 . . H
  H22  .6686  .0323  .3078  .054(9) Uiso calc R 1 . . H
  C1  .57971(13)  .1159(3)  .13749(13)  .0277(5) Uani d . 1 . . C
  C10  .51213(15)  .2408(4)  .10985(16)  .0384(6) Uani d . 1 . . C
  H10A  .4592  .1913  .125  .045(8) Uiso calc R 1 . . H
  H10B  .5144  .255  .051  .045(8) Uiso calc R 1 . . H
  H10C  .5193  .3562  .1359  .046(8) Uiso calc R 1 . . H
  C11  .57229(16)  -.0635(4)  .09621(15)  .0348(6) Uani d . 1 . . C
  H11A  .6158  -.1415  .1156  .044(8) Uiso calc R 1 . . H
  H11B  .5769  -.0484  .0375  .037(8) Uiso calc R 1 . . H
  H11C  .5194  -.1159  .109  .045(8) Uiso calc R 1 . . H
  C2  .58073(14)  .0965(4)  .22943(14)  .0314(5) Uani d . 1 . . C
  H2A  .5783  .2147  .255  .026(6) Uiso calc R 1 . . H
  H2B  .5326  .028  .2471  .037(7) Uiso calc R 1 . . H
  C100  .7223(7)  .8271(17)  .4655(6)  .045(2) Uani d P  .5 . . C
  H10D  .727  .7098  .4394  .054 Uiso calc PR  .5 . . H
  H10E  .6693  .8335  .4936  .054 Uiso calc PR  .5 . . H
  C101  .7912(10)  .855(3)  .5246(12)  .125(9) Uani d P  .5 . . C
  H10F  .7901  .7622  .5658  .188 Uiso calc PR  .5 . . H
  H10G  .7851  .9709  .5507  .188 Uiso calc PR  .5 . . H
  H10H  .8431  .8512  .4958  .188 Uiso calc PR  .5 . . H
  O100  .7278(6)  .9516(12)  .4123(4)  .129(3) Uani d P  .5 . . O
  H100  .6911  .9389  .3773  .194 Uiso calc PR  .5 . . 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  .02233(9)  .02410(10)  .02112(9)  -.00189(7)  -.00549(6)  .00008(7)
  Cl2  .0318(3)  .0346(3)  .0461(4)  -.0044(2)  -.0164(3)  .0124(3)
  Cl1  .0278(3)  .0636(5)  .0249(3)  -.0062(3)  -.0020(2)  .0043(3)
  N1  .0251(9)  .0325(11)  .0186(8)  .0025(8)  -.0039(7)  -.0004(8)
  N2  .0284(10)  .0413(13)  .0240(9)  -.0087(9)  -.0066(7)  .0051(9)
  C1  .0222(10)  .0391(14)  .0218(10)  .0005(9)  -.0032(8)  -.0030(9)
  C10  .0298(12)  .0522(18)  .0330(13)  .0123(12)  -.0062(10)  -.0060(12)
  C11  .0310(12)  .0465(16)  .0270(12)  -.0036(11)  -.0070(9)  -.0069(11)
  C2  .0262(11)  .0461(15)  .0219(10)  -.0039(10)  -.0010(8)  -.0038(10)
  C100  .042(4)  .054(5)  .038(4)  -.011(3)  -.022(3)  .010(3)
  C101  .126(13)  .115(14)  .135(14)  .010(9)  .056(10)  -.059(11)
  O100  .172(8)  .166(8)  .049(3)  -.033(6)  -.035(4)  .033(4)
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 . 2.0197(19) yes
  Pd N2 . 2.036(2) yes
  Pd Cl1 . 2.3068(8) yes
  Pd Cl2 . 2.3213(9) yes
  N1 C1 . 1.501(3) yes
  N1 H12 .  .92 ?
  N1 H11 .  .92 ?
  N2 C2 . 1.488(3) yes
  N2 H21 .  .92 ?
  N2 H22 .  .92 ?
  C1 C11 . 1.523(4) yes
  C1 C10 . 1.526(3) yes
  C1 C2 . 1.527(3) yes
  C10 H10A .  .98 ?
  C10 H10B .  .98 ?
  C10 H10C .  .98 ?
  C11 H11A .  .98 ?
  C11 H11B .  .98 ?
  C11 H11C .  .98 ?
  C2 H2A .  .99 ?
  C2 H2B .  .99 ?
  C100 O100 . 1.292(14) ?
  C100 C101 . 1.506(14) ?
  C100 H10D .  .99 ?
  C100 H10E .  .99 ?
  C101 H10F .  .98 ?
  C101 H10G .  .98 ?
  C101 H10H .  .98 ?
  O100 H100 .  .84 ?