#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007085.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_2007085
loop_
_publ_author_name
'Blake, Alexander J.'
'Gilby, Liam M.'
'Gould, Robert O.'
'Lippolis, Vito'
'Parsons, Simon'
'Schr\"oder, Martin'
_publ_section_title
;
Macrocyclic Thioether Complexes of Palladium with
 Dibromoiodide Anions
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              295
_journal_page_last               298
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pd (C6 H12 S3)2] [I Br2]2'
_chemical_formula_moiety         'C12 H24 Pd S6 2+, 2I Br2 -'
_chemical_formula_sum            'C12 H24 Br4 I2 Pd S6'
_chemical_formula_weight         1040.51
_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                 109.69(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.253(8)
_cell_length_b                   12.88(2)
_cell_length_c                   12.455(10)
_cell_measurement_temperature    295(2)
_cell_volume                     1398(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.473
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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               2007085
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
Pd -.5000 1.0000 .0000 .0380(6) Uani d S 1 . . Pd
S1 -.6845(6) .8360(4) -.1544(4) .0488(13) Uani d . 1 . . S
C2 -.822(2) .9362(16) -.2246(18) .046(5) Uani d . 1 . . C
H2A -.8954 .9059 -.2926 .055 Uiso calc R 1 . . H
H2B -.8789 .9543 -.1742 .055 Uiso calc R 1 . . H
C3 -.763(2) 1.0372(18) -.2598(17) .052(6) Uani d . 1 . . C
H3A -.8508 1.0795 -.3021 .063 Uiso calc R 1 . . H
H3B -.7072 1.0204 -.3107 .063 Uiso calc R 1 . . H
S4 -.6387(6) 1.1139(4) -.1405(4) .0438(12) Uani d . 1 . . S
C5 -.487(2) 1.1545(14) -.1948(16) .040(4) Uani d . 1 . . C
H5A -.5317 1.1957 -.2632 .048 Uiso calc R 1 . . H
H5B -.4145 1.1982 -.1384 .048 Uiso calc R 1 . . H
C6 -.400(2) 1.0621(17) -.2225(16) .047(5) Uani d . 1 . . C
H6A -.3131 1.0875 -.2411 .056 Uiso calc R 1 . . H
H6B -.4678 1.0255 -.2885 .056 Uiso calc R 1 . . H
S7 -.3342(5) .9729(4) -.1019(4) .0413(11) Uani d . 1 . . S
C8 -.395(3) .8444(16) -.1726(17) .050(5) Uani d . 1 . . C
H8A -.3363 .8327 -.2232 .059 Uiso calc R 1 . . H
H8B -.3634 .7915 -.1138 .059 Uiso calc R 1 . . H
C9 -.556(3) .827(2) -.238(2) .059(6) Uani d . 1 . . C
H9A -.5664 .7580 -.2722 .071 Uiso calc R 1 . . H
H9B -.5880 .8768 -.2997 .071 Uiso calc R 1 . . H
I1 .18218(15) .61898(12) .03933(11) .0504(6) Uani d . 1 . . I
Br1 .3212(2) .42217(17) .05488(18) .0491(6) Uani d . 1 . . Br
Br2 .0353(2) .81623(16) .01655(17) .0434(6) Uani d . 1 . . Br
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 .0371(11) .0412(12) .0336(10) .0064(9) .0092(8) .0028(9)
S1 .052(3) .047(3) .047(3) -.009(2) .016(2) .001(2)
C2 .031(10) .045(11) .055(12) -.008(9) .005(8) .006(10)
C3 .030(9) .074(15) .037(9) -.003(10) -.008(7) .019(10)
S4 .042(3) .042(3) .043(2) .008(2) .008(2) .004(2)
C5 .032(9) .035(10) .044(10) .007(8) .000(8) .006(9)
C6 .038(10) .060(13) .039(10) .004(10) .010(8) .013(10)
S7 .036(2) .045(3) .043(2) .000(2) .0130(19) .001(2)
C8 .072(14) .036(10) .037(10) .015(10) .014(9) .007(9)
C9 .057(13) .058(14) .053(12) -.002(11) .007(10) .003(11)
I1 .0477(9) .0606(10) .0420(8) -.0136(6) .0142(6) .0006(6)
Br1 .0412(11) .0457(12) .0529(12) -.0016(9) .0061(9) .0074(9)
Br2 .0333(10) .0460(11) .0535(11) -.0054(8) .0179(8) .0072(9)
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 S1 . 2.997(6) yes
Pd S4 . 2.313(5) yes
Pd S7 . 2.323(5) yes
Pd S4 3_475 2.313(5) ?
Pd S7 3_475 2.323(5) ?
S1 C2 . 1.82(2) ?
S1 C9 . 1.83(3) ?
C2 C3 . 1.53(3) ?
C3 S4 . 1.83(2) ?
S4 C5 . 1.83(2) ?
C5 C6 . 1.54(3) ?
C6 S7 . 1.825(19) ?
S7 C8 . 1.87(2) ?
C8 C9 . 1.46(3) ?
I1 Br1 . 2.819(4) yes
I1 Br2 . 2.850(4) yes