#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011988.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_2011988
loop_
_publ_author_name
'Lacouture, Fran\,coise'
'Fran\,cois, Michel'
'Didierjean, Claude'
'Rivera, Jean-Pierre'
'Rocca, Emmanuel'
'Steinmetz, Jean'
_publ_section_title
;
Anhydrous lead(II) heptanoate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              530
_journal_page_last               531
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[PtI2 (C6 H12 N3 P)2 ]'
_chemical_formula_moiety         'C12 H24 I2 N6 P2 Pt'
_chemical_formula_sum            'C12 H24 I2 N6 P2 Pt'
_chemical_formula_weight         763.20
_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                90.00
_cell_angle_beta                 95.348(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.472(2)
_cell_length_b                   12.141(4)
_cell_length_c                   10.537(3)
_cell_measurement_temperature    293(2)
_cell_volume                     951.7(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.663
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pt .0000 .0000 .0000 .02579(8) Uani d S 1 . . Pt
I .25022(4) -.04039(3) -.14965(3) .04287(10) Uani d . 1 . . I
P .12312(15) .17097(8) .05070(10) .0279(2) Uani d . 1 . . P
N1 .3365(5) .2837(3) .2348(3) .0385(9) Uani d . 1 . . N
N2 .0959(5) .3899(3) .1148(3) .0386(9) Uani d . 1 . . N
N3 .3631(6) .3377(3) .0102(4) .0426(9) Uani d . 1 . . N
C1 .2569(6) .1748(3) .2064(4) .0364(11) Uani d . 1 . . C
H1A .1807 .1552 .2726 .043(4) Uiso calc R 1 . . H
H1B .3522 .1204 .2072 .043(4) Uiso calc R 1 . . H
C2 -.0158(6) .2943(4) .0706(5) .0398(11) Uani d . 1 . . C
H2A -.0828 .3121 -.0100 .043(4) Uiso calc R 1 . . H
H2B -.1014 .2787 .1320 .043(4) Uiso calc R 1 . . H
C3 .2884(7) .2341(4) -.0452(4) .0434(12) Uani d . 1 . . C
H3A .3858 .1825 -.0531 .043(4) Uiso calc R 1 . . H
H3B .2317 .2487 -.1301 .043(4) Uiso calc R 1 . . H
C4 .1947(7) .3668(4) .2393(4) .0409(11) Uani d . 1 . . C
H4A .2483 .4347 .2732 .043(4) Uiso calc R 1 . . H
H4B .1101 .3419 .2975 .043(4) Uiso calc R 1 . . H
C5 .2210(7) .4200(4) .0227(4) .0422(11) Uani d . 1 . . C
H5A .2767 .4897 .0478 .043(4) Uiso calc R 1 . . H
H5B .1542 .4303 -.0599 .043(4) Uiso calc R 1 . . H
C6 .4553(6) .3167(4) .1376(5) .0460(13) Uani d . 1 . . C
H6A .5439 .2592 .1304 .043(4) Uiso calc R 1 . . H
H6B .5193 .3830 .1665 .043(4) Uiso calc R 1 . . 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
Pt .02744(13) .02412(12) .02531(12) .00359(9) -.00027(8) -.00592(8)
I .04472(19) .03609(18) .05049(19) .00399(14) .01865(15) -.01132(13)
P .0306(6) .0246(5) .0282(5) .0023(4) .0009(4) -.0053(4)
N1 .048(2) .0266(19) .038(2) -.0035(17) -.0127(18) -.0012(15)
N2 .043(2) .0245(19) .047(2) .0077(16) -.0024(18) -.0029(15)
N3 .050(3) .031(2) .048(2) -.0054(18) .011(2) -.0055(16)
C1 .045(3) .025(2) .037(2) .0014(19) -.010(2) .0012(17)
C2 .037(3) .034(2) .047(3) .0103(19) -.003(2) -.0057(19)
C3 .054(3) .036(3) .042(3) -.005(2) .016(2) -.009(2)
C4 .058(3) .031(2) .033(2) .001(2) .002(2) -.0094(18)
C5 .059(3) .026(2) .042(3) .003(2) .001(2) .0026(18)
C6 .036(3) .027(2) .072(4) -.001(2) -.009(3) -.005(2)
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
Pt P 3 2.3128(12) ?
Pt P . 2.3128(12) yes
Pt I 3 2.6022(6) ?
Pt I . 2.6022(6) yes
P C3 . 1.835(5) yes
P C1 . 1.841(4) yes
P C2 . 1.845(4) yes
N1 C4 . 1.467(6) ?
N1 C1 . 1.469(5) ?
N1 C6 . 1.473(6) ?
N2 C5 . 1.455(6) ?
N2 C4 . 1.471(5) ?
N2 C2 . 1.480(6) ?
N3 C5 . 1.473(6) ?
N3 C6 . 1.473(6) ?
N3 C3 . 1.474(5) ?
C1 H1A . .9700 ?
C1 H1B . .9700 ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C5 H5A . .9700 ?
C5 H5B . .9700 ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?