#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007088.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_2007088
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  299
_journal_page_last  302
_publ_section_title
;
Bis(acetonitrile-N)(1,4,8,12-Tetraazacyclopentadecane)nickel(II)
Bis(triiodide) and
(1,4,8,12-Tetraazacyclopentadecane)palladium(II) Bis(triiodide)
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'Li, Wan-Sheung'
  'Lippolis, Vito'
  'Schr\"oder, Martin'
_chemical_formula_moiety  'C11 H26 N4 Pd 2+, 2I3 -'
_chemical_formula_sum  'C11 H26 I6 N4 Pd'
_chemical_formula_iupac  '[Pd (C11 H26 N4)] [I3]2'
_chemical_formula_weight  1082.2
_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  7.787(7)
_cell_length_b  9.173(9)
_cell_length_c  9.382(6)
_cell_angle_alpha  99.03(9)
_cell_angle_beta  101.14(9)
_cell_angle_gamma  107.43(10)
_cell_volume  610.6(9)
_cell_formula_units_Z  1
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  2.943
_diffrn_ambient_temperature  150
_refine_ls_R_factor_obs  .0503
_refine_ls_wR_factor_obs  .1044
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  .0000  .0000  .5000  .0300(3) Uani d S 1 . Pd
  N1  .1503(16)  .2170(12)  .6396(11)  .049(3) Uani d D 1 . N
  C2  .171(2)  .3538(15)  .5720(17)  .075(5) Uani d D 1 . C
  H2A  .2440  .4506  .6498  .090 Uiso calc R 1 . H
  H2B  .0458  .3598  .5335  .090 Uiso calc R 1 . H
  C3  .264(2)  .3463(18)  .4474(15)  .074(5) Uani d D 1 . C
  H3A  .3837  .3309  .4847  .089 Uiso calc R 1 . H
  H3B  .2926  .4486  .4189  .089 Uiso calc R 1 . H
  C4  .1529(18)  .2180(14)  .3092(14)  .052(4) Uani d D 1 . C
  H4A  .0271  .2246  .2772  .062 Uiso calc R 1 . H
  H4B  .2148  .2337  .2273  .062 Uiso calc R 1 . H
  N5  .1363(16)  .0637(13)  .3371(11)  .053(3) Uani d D 1 . N
  C6  .138(4)  -.041(3)  .205(3)  .067(8) Uiso d PD  .50 1 C
  H6A  .2140  -.1071  .2315  .081 Uiso calc PR  .50 1 H
  H6B  .1902  .0191  .1347  .081 Uiso calc PR  .50 1 H
  C7  -.063(3)  -.141(3)  .136(3)  .058(7) Uiso d PD  .50 1 C
  H7A  -.0778  -.1868  .0292  .069 Uiso calc PR  .50 1 H
  H7B  -.1402  -.0729  .1395  .069 Uiso calc PR  .50 1 H
  C8  -.134(6)  -.273(3)  .211(3)  .072(10) Uiso d PD  .50 1 C
  H8A  -.2580  -.3440  .1494  .086 Uiso calc PR  .50 1 H
  H8B  -.0490  -.3339  .2177  .086 Uiso calc PR  .50 1 H
  C6A  .013(4)  -.060(2)  .200(2)  .054(7) Uiso d PD  .50 2 C
  H6AA  .0831  -.0649  .1230  .065 Uiso calc PR  .50 2 H
  H6AB  -.0960  -.0312  .1598  .065 Uiso calc PR  .50 2 H
  C7A  -.052(5)  -.222(3)  .239(3)  .067(9) Uiso d PD  .50 2 C
  H7AB  -.1375  -.3006  .1487  .081 Uiso calc PR  .50 2 H
  H7AC  .0564  -.2547  .2706  .081 Uiso calc PR  .50 2 H
  I1  .37944(14)  .88612(14)  .64546(11)  .0642(4) Uani d . 1 . I
  I2  .36383(11)  .74962(8)  .90959(8)  .0364(2) Uani d . 1 . I
  I3  .33942(15)  .60015(11) 1.15543(10)  .0577(3) Uani d . 1 . I
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  .0372(7)  .0230(6)  .0242(6)  .0048(5)  .0019(5)  .0079(5)
  N1  .069(8)  .037(6)  .038(6)  .012(5)  .018(5)  .009(5)
  C2  .097(13)  .032(7)  .068(10)  .008(8)  -.016(9)  .005(7)
  C3  .068(10)  .072(11)  .057(9)  -.007(9)  -.006(8)  .029(8)
  C4  .041(7)  .063(9)  .054(8)  .007(6)  .014(6)  .040(7)
  N5  .064(7)  .061(7)  .042(6)  .021(6)  .020(6)  .027(5)
  I1  .0656(7)  .1028(9)  .0647(6)  .0569(6)  .0352(5)  .0550(6)
  I2  .0447(5)  .0321(4)  .0333(4)  .0178(3)  .0048(3)  .0074(3)
  I3  .0867(7)  .0459(5)  .0443(5)  .0257(5)  .0127(5)  .0201(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_556 2.060(11) ?
  Pd N1 . 2.060(11) Yes
  Pd N5 . 2.084(10) Yes
  Pd N5 2_556 2.084(10) ?
  N1 C8 2_556 1.454(18) ?
  N1 C2 . 1.473(13) ?
  N1 C7A 2_556 1.492(18) ?
  C2 C3 . 1.494(16) ?
  C3 C4 . 1.514(15) ?
  C4 N5 . 1.452(13) ?
  N5 C6 . 1.453(18) ?
  N5 C6A . 1.504(17) ?
  C6 C7 . 1.509(19) ?
  C7 C8 . 1.515(19) ?
  C8 N1 2_556 1.454(18) ?
  C6A C7A . 1.546(19) ?
  C7A N1 2_556 1.492(18) ?
  I1 I2 . 2.953(3) Yes
  I2 I3 . 2.871(3) Yes