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#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005132.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_2005132
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1643
_journal_page_last     1645
_publ_section_title
;
Bis(1,3-diaminopropane)diiodoplatinum(IV) Diiodide Dihydrate
;
_chemical_formula_iupac     '[Pt I2 (C3 H10 N2)2]I2 , 2H2 O'
_chemical_formula_moiety     'C6 H20 I2 N4 Pt 2+, 2I 1- , 2H2 O'
_chemical_formula_sum     'C6 H24 I4 N4 O2 Pt'
_chemical_formula_structural     '(Pt (C3 H10 N2)2 I2) I2 (H2 O)2'
_chemical_formula_weight     886.98
_symmetry_cell_setting    'Orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
_symmetry_space_group_name_H-M     'C m c m'
_cell_length_a     10.741(2)
_cell_length_b     20.532(4)
_cell_length_c     8.776(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1935.4(7)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     3.044
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt 1  .0  .12125(2)  .2500  .03014(13)
I1 1  .0  -.01093(3)  .2500  .0370(2)
I2 1  .0  .25239(4)  .2500  .0427(2)
I3 1  .0  .42738(5)  .2500  .0563(3)
I4 1  .0  .19766(5)  .7500  .0561(3)
O 1  .2787(7)  .0  .0  .052(2)
H01 1  .331(4)    .0121(9)  -.085(6)    .080
N 1 -0.1348(5)  .1196(2)  .0806(6)  .0414(12)
H1 1 -0.1525(10)  .078(2)    .0609(13)  .080
H2 1 -0.1002(19)  .1360(9)  -.003(5)    .080
C1 1 -0.2543(6)  .1546(3)  .1053(10)  .050(2)
H11 1 -0.306(3)    .1469(5)  .023(4)    .080
H12 1 -0.2392(9)  .199(2)    .1092(10)  .080
C2 1 -0.3222(10)  .1336(5)  .2500  .055(3)
H21 1 -0.3317(13)  .085(4)    .2500  .080
H22 1 -0.408(7)    .1531(15)  .2500  .080