#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/12/2011272.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_2011272
loop_
_publ_author_name
'Saltmarsh, Jennifer A.'
'Howell, Bob A.'
'Squattrito, Philip J.'
_publ_section_title
;
cis-Bis(3,6-dihydro-2H-1,2-oxazine-N)diiodoplatinum(II) and
cis-bis(3,4,5,6-tetrahydro-2H-1,2-oxazine-N)diiodoplatinum(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e335
_journal_page_last               e337
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pt (C4 H7 N O)2 I2]'
_chemical_formula_moiety         'C8 H14 I2 N2 O2 Pt'
_chemical_formula_sum            'C8 H14 I2 N2 O2 Pt'
_chemical_formula_weight         619.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.146(4)
_cell_length_b                   9.003(7)
_cell_length_c                   15.035(2)
_cell_measurement_temperature    296
_cell_volume                     1372.0(10)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    2.996
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 29 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011272
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+x,1/2-y,1/2+z
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
Pt .0370(3) .0423(3) .0351(3) .0021(3) .0072(2) .0029(3)
I1 .0678(7) .0555(6) .0366(5) .0046(5) .0060(5) -.0004(4)
I2 .0405(6) .0836(8) .0543(6) -.0038(5) .0140(5) -.0018(6)
O1 .071(7) .051(6) .046(6) .006(5) .007(5) .016(5)
O2 .041(5) .058(6) .044(5) .002(5) .011(4) -.004(5)
N1 .050(7) .055(8) .031(6) .012(6) .007(5) .007(5)
N2 .031(6) .069(9) .046(7) .008(6) .002(5) -.001(6)
C1 .060(10) .090(10) .050(9) .022(10) .030(8) .037(9)
C2 .060(10) .100(10) .042(9) .000(10) .000(8) -.002(10)
C3 .048(9) .090(10) .040(9) .008(9) -.014(7) -.004(9)
C4 .036(8) .060(10) .059(10) -.001(8) -.002(7) -.005(8)
C5 .034(8) .080(10) .060(9) .004(9) .017(7) .027(9)
C6 .053(9) .070(10) .045(9) -.020(9) -.002(7) .003(8)
C7 .054(10) .060(10) .060(10) -.017(9) .009(8) -.002(9)
C8 .070(10) .041(9) .048(9) -.007(8) -.003(8) -.010(7)
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_calc_attached_atom
Pt .42222(5) .17948(6) .94926(3) .03800(10) Uani ? ?
I1 .46637(10) .21387(10) 1.11910(6) .0532(3) Uani ? ?
I2 .17500(9) .13010(10) .97163(6) .0592(3) Uani ? ?
O1 .4186(9) .2999(10) .7707(6) .056(3) Uani ? ?
O2 .6654(8) .1700(10) .8513(5) .048(3) Uani ? ?
N1 .4065(10) .1520(10) .8104(6) .045(3) Uani ? ?
N2 .6197(10) .2330(10) .9333(7) .048(4) Uani ? ?
C1 .4710(10) .278(2) .6834(10) .068(6) Uani ? ?
C2 .406(2) .161(2) .6303(9) .068(6) Uani ? ?
C3 .3240(10) .071(2) .6646(9) .060(5) Uani ? ?
C4 .2990(10) .073(2) .7613(9) .053(5) Uani ? ?
C5 .8100(10) .183(2) .8465(9) .057(5) Uani ? ?
C6 .8540(10) .337(2) .8684(9) .056(5) Uani ? ?
C7 .7820(10) .432(2) .9066(10) .059(5) Uani ? ?
C8 .6440(10) .398(2) .9318(9) .052(5) Uani ? ?
H1 .4715 .0886 .8094 .0543 Uani ? ?
H2 .6823 .1803 .9586 .0570 Uani ? ?
H3 .4665 .3717 .6504 .0736 Uani ? ?
H4 .5656 .2559 .6901 .0736 Uani ? ?
H5 .4263 .1525 .5679 .0773 Uani ? ?
H6 .2782 -.0009 .6265 .0714 Uani ? ?
H7 .2149 .1217 .7713 .0609 Uani ? ?
H8 .2891 -.0280 .7837 .0609 Uani ? ?
H9 .8358 .1566 .7896 .0664 Uani ? ?
H10 .8508 .1168 .8899 .0664 Uani ? ?
H11 .9425 .3688 .8515 .0652 Uani ? ?
H12 .8196 .5296 .9223 .0708 Uani ? ?
H13 .5807 .4443 .8894 .0597 Uani ? ?
H14 .6245 .4417 .9894 .0597 Uani ? ?
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
Pt I1 ? ? 2.5930(10) yes
Pt I2 ? ? 2.5820(10) yes
Pt N1 ? ? 2.103(9) yes
Pt N2 ? ? 2.085(10) yes
O1 N1 ? ? 1.470(10) yes
O1 C1 ? ? 1.450(10) yes
O2 N2 ? ? 1.450(10) yes
O2 C5 ? ? 1.470(10) yes
N1 C4 ? ? 1.470(10) yes
N2 C8 ? ? 1.50(2) yes
C1 C2 ? ? 1.46(2) yes
C2 C3 ? ? 1.28(2) yes
C3 C4 ? ? 1.49(2) yes
C5 C6 ? ? 1.49(2) yes
C6 C7 ? ? 1.28(2) yes
C7 C8 ? ? 1.50(2) yes
N1 H1 ? ? .87 no
N2 H2 ? ? .87 no
C1 H3 ? ? .98 no
C1 H4 ? ? .98 no
C2 H5 ? ? .97 no
C3 H6 ? ? .97 no
C4 H7 ? ? .97 no
C4 H8 ? ? .98 no
C5 H9 ? ? .93 no
C5 H10 ? ? .96 no
C6 H11 ? ? .98 no
C7 H12 ? ? .98 no
C8 H13 ? ? .98 no
C8 H14 ? ? .98 no