#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013340.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_2013340
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m152
_journal_page_last  m155
_publ_section_title
;
Synchrotron structure determination of an \a-keggin doubly Pt^IV^-substituted
silicotungstate, (CH~6~N~3~)~8~[\a-SiPt~2~W~10~O~40~].6H~2~O
;
loop_
_publ_author_name
  'Lee, Uk'
  'Joo, Hea-Chung'
  'Park, Ki-Min'
  'Ozeki, Tomoji'
_chemical_formula_moiety  '8C1 H6 N3 1+, O40 Pt2 Si1 W10 8-, 6H2 O1'
_chemical_formula_sum  'C8 H60 N24 O46 Pt2 Si W10'
_chemical_formula_iupac  '(C1 H6 N3)8 [O40 Pt2 Si1 W10], 6H2 O1'
_chemical_formula_weight  3485.57
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I -4'
_symmetry_space_group_name_Hall  I-4
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'y, -x, -z'
  '-x, -y, z'
  '-y, x, -z'
  'x+1/2, y+1/2, z+1/2'
  'y+1/2, -x+1/2, -z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  '-y+1/2, x+1/2, -z+1/2'
_cell_length_a  13.2760(10)
_cell_length_b  13.2760(10)
_cell_length_c  18.9590(10)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  3341.6(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.464
_diffrn_ambient_temperature  293(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
  W1 0.344386(19) 0.393810(19) 0.368398(16) 0.01991(5) Uani d P 0.83 . . W
  Pt1 0.344386(19) 0.393810(19) 0.368398(16) 0.01991(5) Uani d P 0.17 . . Pt
  W2 0.235962(16) 0.53609(2) 0.493510(13) 0.01951(4) Uani d P 0.83 . . W
  Pt2 0.235962(16) 0.53609(2) 0.493510(13) 0.01951(4) Uani d P 0.17 . . Pt
  W3 0.379342(19) 0.644708(18) 0.368059(15) 0.01938(5) Uani d P 0.83 . . W
  Pt3 0.379342(19) 0.644708(18) 0.368059(15) 0.01938(5) Uani d P 0.17 . . Pt
  Si 0.5000 0.5000 0.5000 0.0159(5) Uani d S 1 . . Si
  Ot1 0.2879(4) 0.3198(4) 0.3053(3) 0.0253(10) Uani d . 1 . . O
  Ot2 0.1101(3) 0.5536(4) 0.5119(3) 0.0269(10) Uani d . 1 . . O
  Ot3 0.3467(4) 0.7334(4) 0.3056(3) 0.0266(10) Uani d . 1 . . O
  Oe4 0.2242(4) 0.4345(4) 0.4209(3) 0.0221(8) Uani d . 1 . . O
  Oe5 0.2528(4) 0.6362(4) 0.4194(2) 0.0215(8) Uani d . 1 . . O
  Oe6 0.3409(4) 0.5223(4) 0.3188(2) 0.0217(8) Uani d . 1 . . O
  Oc7 0.5156(4) 0.6181(4) 0.3418(3) 0.0212(8) Uani d . 1 . . O
  Oc8 0.2960(4) 0.6277(4) 0.5595(3) 0.0212(8) Uani d . 1 . . O
  Oc9 0.4309(4) 0.7311(4) 0.4408(3) 0.0207(8) Uani d . 1 . . O
  Od10 0.3999(3) 0.5142(3) 0.4497(2) 0.0151(7) Uani d . 1 . . O
  C1 0.1961(12) 0.5002(7) 0.1541(6) 0.059(4) Uani d . 1 . . C
  N1 0.1385(11) 0.5230(7) 0.0980(6) 0.068(4) Uani d . 1 . . N
  H1A 0.1200 0.5842 0.0910 0.081 Uiso calc R 1 . . H
  H1B 0.1203 0.4764 0.0693 0.081 Uiso calc R 1 . . H
  N2 0.2231(12) 0.4051(7) 0.1638(7) 0.075(4) Uani d . 1 . . N
  H2A 0.2596 0.3890 0.1995 0.090 Uiso calc R 1 . . H
  H2B 0.2040 0.3596 0.1344 0.090 Uiso calc R 1 . . H
  N3 0.2222(14) 0.5701(8) 0.1959(7) 0.095(6) Uani d . 1 . . N
  H3A 0.2587 0.5566 0.2321 0.114 Uiso calc R 1 . . H
  H3B 0.2033 0.6310 0.1880 0.114 Uiso calc R 1 . . H
  C2 0.3198(13) 1.0004(10) 0.3410(9) 0.065(4) Uani d . 1 . . C
  N4 0.2758(14) 0.9461(8) 0.2898(7) 0.089(5) Uani d . 1 . . N
  H4A 0.2429 0.9759 0.2568 0.107 Uiso calc R 1 . . H
  H4B 0.2805 0.8814 0.2901 0.107 Uiso calc R 1 . . H
  N5 0.3745(12) 0.9507(9) 0.3893(6) 0.076(4) Uani d . 1 . . N
  H5A 0.4064 0.9835 0.4214 0.091 Uiso calc R 1 . . H
  H5B 0.3777 0.8860 0.3881 0.091 Uiso calc R 1 . . H
  N6 0.3125(15) 1.0986(9) 0.3405(8) 0.100(7) Uani d . 1 . . N
  H6A 0.3435 1.1337 0.3719 0.120 Uiso calc R 1 . . H
  H6B 0.2768 1.1281 0.3088 0.120 Uiso calc R 1 . . H
  Ow1 0.5000 0.5000 0.1949(8) 0.126(8) Uani d S 1 . . O
  Ow2 0.2007(16) 0.8262(10) 0.5015(17) 0.178(8) Uani d . 1 . . O
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
  W1 0.02067(10) 0.02074(10) 0.01833(10) -0.00228(7) -0.00428(9) -0.00320(9)
  Pt1 0.02067(10) 0.02074(10) 0.01833(10) -0.00228(7) -0.00428(9) -0.00320(9)
  W2 0.01312(9) 0.02381(11) 0.02159(9) 0.00160(8) 0.00118(8) 0.00019(9)
  Pt2 0.01312(9) 0.02381(11) 0.02159(9) 0.00160(8) 0.00118(8) 0.00019(9)
  W3 0.02164(10) 0.01865(9) 0.01785(10) 0.00119(7) -0.00220(9) 0.00483(8)
  Pt3 0.02164(10) 0.01865(9) 0.01785(10) 0.00119(7) -0.00220(9) 0.00483(8)
  Si 0.0162(7) 0.0162(7) 0.0152(11) 0.000 0.000 0.000
  Ot1 0.025(2) 0.024(2) 0.027(2) -0.0004(18) -0.0076(18) -0.0086(18)
  Ot2 0.0139(17) 0.038(3) 0.028(3) 0.0043(17) 0.0027(16) 0.002(2)
  Ot3 0.028(2) 0.025(2) 0.027(2) 0.0033(18) -0.0083(19) 0.0071(18)
  Oe4 0.021(2) 0.024(2) 0.022(2) -0.0039(16) -0.0021(16) -0.0025(16)
  Oe5 0.0201(19) 0.024(2) 0.0203(19) 0.0019(16) 0.0016(15) 0.0039(16)
  Oe6 0.025(2) 0.022(2) 0.0188(19) -0.0011(16) -0.0035(16) -0.0017(15)
  Oc7 0.0184(19) 0.0210(19) 0.024(2) -0.0006(15) -0.0005(16) -0.0034(16)
  Oc8 0.023(2) 0.0198(19) 0.0207(19) -0.0020(16) -0.0015(16) -0.0015(15)
  Oc9 0.0195(19) 0.022(2) 0.0205(19) -0.0008(16) -0.0023(15) -0.0015(15)
  Od10 0.0135(15) 0.0174(17) 0.0145(16) 0.0004(13) -0.0045(12) -0.0007(13)
  C1 0.106(10) 0.019(3) 0.053(6) 0.007(4) -0.052(7) -0.003(3)
  N1 0.118(10) 0.028(4) 0.057(6) 0.017(5) -0.059(6) -0.010(4)
  N2 0.134(12) 0.025(4) 0.066(7) 0.019(5) -0.047(8) -0.003(4)
  N3 0.160(15) 0.035(5) 0.091(9) 0.027(7) -0.097(10) -0.025(5)
  C2 0.080(10) 0.039(6) 0.076(9) 0.004(6) -0.027(8) -0.013(6)
  N4 0.153(13) 0.037(5) 0.078(7) 0.028(6) -0.089(9) -0.012(5)
  N5 0.126(12) 0.053(6) 0.050(6) 0.000(7) -0.047(7) -0.003(5)
  N6 0.186(18) 0.031(5) 0.084(9) 0.012(7) -0.081(10) -0.012(5)
  Ow1 0.095(17) 0.22(3) 0.062(9) -0.03(2) 0.000 0.000
  Ow2 0.25(2) 0.078(9) 0.210(19) 0.070(11) -0.06(2) -0.064(14)
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
  W1 W2 . 3.3565(4) yes
  W1 W3 . 3.3631(4) yes
  W2 W3 . 3.3704(4) yes
  W1 W2 4_656 3.7100(4) yes
  W1 W3 3_665 3.7033(4) yes
  W2 W3 4_656 3.7051(4) yes
  W1 Ot1 . 1.721(5) yes
  W1 Oc8 4_656 1.921(5) yes
  W1 Oc7 3_665 1.932(5) yes
  W1 Oe6 . 1.948(5) yes
  W1 Oe4 . 1.956(5) yes
  W1 Od10 . 2.339(4) yes
  W2 Ot2 . 1.722(4) yes
  W2 Oc8 . 1.919(5) yes
  W2 Oc9 4_656 1.922(5) yes
  W2 Oe4 . 1.934(5) yes
  W2 Oe5 . 1.948(5) yes
  W2 Od10 . 2.348(4) yes
  W3 Ot3 . 1.725(5) yes
  W3 Oc7 . 1.910(5) yes
  W3 Oc9 . 1.920(5) yes
  W3 Oe6 . 1.943(5) yes
  W3 Oe5 . 1.945(5) yes
  W3 Od10 . 2.339(4) yes
  Si Od10 . 1.646(4) yes
  C1 N3 . 1.268(13) yes
  C1 N2 . 1.324(13) yes
  C1 N1 . 1.344(12) yes
  C2 N6 . 1.308(17) yes
  C2 N5 . 1.342(18) yes
  C2 N4 . 1.342(17) yes
  Ow1 Oe6 3_665 3.174(13) yes
  Ow1 Oc7 . 3.204(14) yes
  Ow1 Oe6 . 3.174(13) yes
  Ow1 Oe6 . 3.174(13) yes
  Ow2 Oe5 . 3.043(17) yes
  Ow2 Oc8 . 3.123(19) yes
  N5 Ot2 2_566 3.132(13) yes
  N1 H1A . 0.8600 ?
  N1 H1B . 0.8600 ?
  N2 H2A . 0.8600 ?
  N2 H2B . 0.8600 ?
  N3 H3A . 0.8600 ?
  N3 H3B . 0.8600 ?
  N4 H4A . 0.8600 ?
  N4 H4B . 0.8600 ?
  N5 H5A . 0.8600 ?
  N5 H5B . 0.8600 ?
  N6 H6A . 0.8600 ?
  N6 H6B . 0.8600 ?
_cod_database_code 2013340