#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100610.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_7100610
loop_
_publ_author_name
'Giuliano Longoni'
'Cristina Femoni'
'M. Carmela Iapalucci'
'Francesco Kaswalder'
'Marita Mehlstaubl'
'Stefano Zacchini'
_publ_section_title
;
High-yield one-step synthesis in water of
[Pt3n(CO)6n]2- (n>6) and [Pt38(CO)44]2-.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513507a
_journal_year                    2005
_chemical_formula_sum            'C108 H72 O48 P2 Pt38'
_chemical_formula_weight         9613.02
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.6156(5)
_cell_length_b                   15.6156(5)
_cell_length_c                   14.0477(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3425.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    4.660
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.11958(3) -0.04359(3) 0.49978(9) 0.00889(12) Uani 1 1 d . . .
Pt2 Pt 0.0000 0.0000 0.64129(4) 0.00908(15) Uani 1 2 d S . .
Pt3 Pt -0.07484(6) 0.15978(6) 0.64377(6) 0.0112(2) Uani 1 1 d . . .
Pt4 Pt -0.16333(6) -0.07490(7) 0.63571(5) 0.0110(2) Uani 1 1 d . . .
Pt5 Pt 0.04353(6) 0.11813(5) 0.78540(7) 0.0135(2) Uani 1 1 d . . .
Pt6 Pt -0.12119(6) 0.04345(6) 0.78563(7) 0.0141(2) Uani 1 1 d . . .
Pt7 Pt -0.08883(6) -0.24089(6) 0.64423(7) 0.0146(2) Uani 1 1 d . . .
Pt8 Pt 0.28592(3) 0.03106(3) 0.49695(9) 0.01512(13) Uani 1 1 d . . .
Pt9 Pt 0.20743(3) 0.19683(3) 0.49662(8) 0.01406(13) Uani 1 1 d . . .
Pt10 Pt -0.24335(6) 0.08833(6) 0.64461(7) 0.0155(2) Uani 1 1 d . . .
C1 C -0.1175(16) 0.2549(14) 0.7160(19) 0.029(4) Uani 1 1 d U . .
O1 O -0.1386(11) 0.3102(10) 0.7549(12) 0.035(4) Uani 1 1 d U . .
C2 C -0.1861(12) 0.1162(11) 0.8701(12) 0.026(3) Uani 1 1 d U . .
O2 O -0.2245(8) 0.1586(8) 0.9157(9) 0.032(3) Uani 1 1 d U . .
C3 C -0.1091(13) -0.0477(10) 0.8825(12) 0.027(3) Uani 1 1 d U . .
O3 O -0.1293(9) -0.0595(8) 0.9608(8) 0.036(3) Uani 1 1 d U . .
C4 C -0.2458(14) -0.1135(14) 0.7126(15) 0.021(4) Uani 1 1 d U . .
O4 O -0.3012(11) -0.1422(11) 0.7638(11) 0.033(4) Uani 1 1 d U . .
C5 C 0.3081(12) 0.2425(11) 0.5541(12) 0.027(3) Uani 1 1 d U . .
O5 O 0.3644(8) 0.2723(8) 0.5888(10) 0.035(3) Uani 1 1 d U . .
C6 C -0.3366(12) 0.0689(11) 0.7262(15) 0.030(4) Uani 1 1 d U . .
O6 O -0.3933(9) 0.0591(9) 0.7735(11) 0.045(3) Uani 1 1 d U . .
C7 C -0.1624(12) -0.2936(12) 0.7326(13) 0.029(4) Uani 1 1 d U . .
O7 O -0.2066(9) -0.3265(9) 0.7863(10) 0.041(3) Uani 1 1 d U . .
C8 C 0.0254(13) 0.2093(12) 0.8707(13) 0.032(4) Uani 1 1 d U . .
O8 O 0.0193(9) 0.2687(8) 0.9184(10) 0.039(3) Uani 1 1 d U . .
C9 C 0.1970(12) 0.2863(12) 0.4000(15) 0.037(4) Uani 1 1 d U . .
O9 O 0.2406(9) 0.3520(9) 0.3794(11) 0.047(4) Uani 1 1 d U . .
C10 C 0.3900(12) 0.0694(12) 0.5516(14) 0.031(4) Uani 1 1 d U . .
O10 O 0.4515(8) 0.0888(8) 0.5856(11) 0.041(3) Uani 1 1 d U . .
C11 C -0.0424(11) -0.3519(11) 0.5962(15) 0.031(4) Uani 1 1 d U . .
O11 O -0.0543(8) -0.4235(8) 0.6130(11) 0.041(3) Uani 1 1 d U . .
P1 P 0.5000 0.5000 0.5000 0.0213(15) Uani 1 4 d S . .
C100 C 0.4971(11) 0.4021(10) 0.4293(13) 0.023(4) Uani 1 1 d U . .
C101 C 0.5331(10) 0.3331(10) 0.4693(14) 0.029(4) Uani 1 1 d U . .
H101 H 0.5638 0.3383 0.5274 0.035 Uiso 1 1 calc R . .
C102 C 0.5251(12) 0.2524(14) 0.4240(17) 0.042(5) Uani 1 1 d U . .
H102 H 0.5470 0.2025 0.4541 0.051 Uiso 1 1 calc R . .
C103 C 0.4851(14) 0.2456(14) 0.3351(15) 0.042(5) Uani 1 1 d U . .
H103 H 0.4824 0.1919 0.3035 0.050 Uiso 1 1 calc R . .
C104 C 0.4506(13) 0.3155(13) 0.2951(16) 0.041(5) Uani 1 1 d U . .
H104 H 0.4226 0.3119 0.2352 0.050 Uiso 1 1 calc R . .
C105 C 0.4567(14) 0.3984(13) 0.3456(16) 0.040(5) Uani 1 1 d U . .
H105 H 0.4322 0.4486 0.3188 0.048 Uiso 1 1 calc R . .
P2 P 0.5000 0.5000 0.0000 0.0258(15) Uani 1 4 d S . .
C200 C 0.5936(11) 0.4977(12) 0.0742(13) 0.028(4) Uani 1 1 d U . .
C201 C 0.6433(12) 0.5675(12) 0.0874(12) 0.030(4) Uani 1 1 d U . .
H201 H 0.6347 0.6160 0.0478 0.036 Uiso 1 1 calc R . .
C202 C 0.7062(14) 0.5707(14) 0.1568(15) 0.043(5) Uani 1 1 d U . .
H202 H 0.7390 0.6213 0.1662 0.051 Uiso 1 1 calc R . .
C203 C 0.7204(16) 0.4986(17) 0.2123(15) 0.057(6) Uani 1 1 d U . .
H203 H 0.7655 0.4986 0.2576 0.068 Uiso 1 1 calc R . .
C204 C 0.6701(16) 0.4277(15) 0.2023(16) 0.052(6) Uani 1 1 d U . .
H204 H 0.6784 0.3789 0.2417 0.062 Uiso 1 1 calc R . .
C205 C 0.6064(14) 0.4287(12) 0.1332(13) 0.034(5) Uani 1 1 d U . .
H205 H 0.5705 0.3800 0.1265 0.041 Uiso 1 1 calc R . .
O300 O 0.7672(12) 0.4198(17) 0.9455(15) 0.100(7) Uani 1 1 d U . .
C301 C 0.8202(17) 0.3709(19) 1.003(3) 0.095(8) Uani 1 1 d U . .
H30A H 0.8420 0.3211 0.9670 0.114 Uiso 1 1 calc R . .
H30B H 0.7871 0.3490 1.0583 0.114 Uiso 1 1 calc R . .
C302 C 0.8932(19) 0.423(2) 1.038(2) 0.095(10) Uani 1 1 d U . .
H30C H 0.9489 0.3935 1.0289 0.114 Uiso 1 1 calc R . .
H30D H 0.8865 0.4397 1.1056 0.114 Uiso 1 1 calc R . .
C303 C 0.881(2) 0.501(2) 0.967(3) 0.121(11) Uani 1 1 d U . .
H30E H 0.8678 0.5532 1.0045 0.145 Uiso 1 1 calc R . .
H30F H 0.9348 0.5109 0.9322 0.145 Uiso 1 1 calc R . .
C304 C 0.820(2) 0.488(2) 0.908(3) 0.111(10) Uani 1 1 d U . .
H30G H 0.8441 0.4706 0.8451 0.133 Uiso 1 1 calc R . .
H30H H 0.7859 0.5404 0.8988 0.133 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Pt4 2.7453(14) 2 ?
Pt1 Pt4 2.7578(13) 4_556 ?
Pt1 Pt3 2.8056(13) 2 ?
Pt1 Pt2 2.8066(11) 3_556 ?
Pt1 Pt3 2.8073(14) 3_556 ?
Pt1 Pt1 2.8107(6) 3_556 ?
Pt1 Pt1 2.8107(6) 4_556 ?
Pt1 Pt2 2.8110(10) . ?
Pt1 Pt9 2.8290(6) 3_556 ?
Pt1 Pt8 2.8473(6) . ?
Pt1 Pt7 2.8601(15) 4_556 ?
Pt1 Pt10 2.8920(14) 2 ?
Pt2 Pt3 2.7554(10) 2 ?
Pt2 Pt3 2.7554(10) . ?
Pt2 Pt1 2.8066(11) 3_556 ?
Pt2 Pt1 2.8066(11) 4_556 ?
Pt2 Pt4 2.8069(10) . ?
Pt2 Pt4 2.8069(10) 2 ?
Pt2 Pt1 2.8110(10) 2 ?
Pt2 Pt5 2.8219(10) . ?
Pt2 Pt5 2.8219(10) 2 ?
Pt2 Pt6 2.8554(10) 2 ?
Pt2 Pt6 2.8554(10) . ?
Pt3 C1 1.92(2) . ?
Pt3 Pt6 2.7919(13) . ?
Pt3 Pt5 2.7926(13) . ?
Pt3 Pt1 2.8056(13) 2 ?
Pt3 Pt1 2.8073(14) 4_556 ?
Pt3 Pt9 2.8411(13) 4_556 ?
Pt3 Pt7 2.8524(14) 2 ?
Pt3 Pt10 2.8581(15) . ?
Pt3 Pt8 2.8732(14) 4_556 ?
Pt4 C4 1.79(2) . ?
Pt4 Pt1 2.7453(14) 2 ?
Pt4 Pt1 2.7578(13) 3_556 ?
Pt4 Pt9 2.8137(14) 2 ?
Pt4 Pt8 2.8165(14) 2 ?
Pt4 Pt10 2.8415(14) . ?
Pt4 Pt7 2.8436(14) . ?
Pt4 Pt6 2.8781(13) . ?
Pt4 Pt5 2.8944(14) 2 ?
Pt5 C8 1.883(19) . ?
Pt5 C3 2.030(17) 2 ?
Pt5 Pt6 2.7996(12) 2 ?
Pt5 Pt6 2.8243(13) . ?
Pt5 Pt7 2.8474(14) 2 ?
Pt5 Pt4 2.8944(14) 2 ?
Pt6 C2 1.931(18) . ?
Pt6 C3 1.977(17) . ?
Pt6 Pt5 2.7996(12) 2 ?
Pt6 Pt10 2.8380(14) . ?
Pt7 C7 1.881(18) . ?
Pt7 C11 1.998(18) . ?
Pt7 Pt8 2.8165(14) 3_556 ?
Pt7 Pt5 2.8474(14) 2 ?
Pt7 Pt3 2.8524(14) 2 ?
Pt7 Pt1 2.8601(15) 3_556 ?
Pt7 Pt9 2.8640(13) 2 ?
Pt8 C10 1.894(18) . ?
Pt8 C11 2.022(18) 4_556 ?
Pt8 Pt4 2.8165(14) 2 ?
Pt8 Pt7 2.8165(14) 4_556 ?
Pt8 Pt9 2.8641(7) . ?
Pt8 Pt10 2.8671(15) 2 ?
Pt8 Pt3 2.8732(14) 3_556 ?
Pt9 C5 1.906(18) . ?
Pt9 C9 1.955(18) . ?
Pt9 Pt4 2.8137(14) 2 ?
Pt9 Pt10 2.8147(13) 3_556 ?
Pt9 Pt1 2.8290(6) 4_556 ?
Pt9 Pt3 2.8411(13) 3_556 ?
Pt9 Pt7 2.8640(13) 2 ?
Pt10 C6 1.878(19) . ?
Pt10 C9 1.929(18) 4_556 ?
Pt10 Pt9 2.8147(13) 4_556 ?
Pt10 Pt8 2.8671(15) 2 ?
Pt10 Pt1 2.8920(14) 2 ?
C1 O1 1.07(3) . ?
C2 O2 1.10(2) . ?
C3 O3 1.159(19) . ?
C3 Pt5 2.030(17) 2 ?
C4 O4 1.21(3) . ?
C5 O5 1.11(2) . ?
C6 O6 1.12(2) . ?
C7 O7 1.14(2) . ?
C8 O8 1.15(2) . ?
C9 O9 1.27(2) . ?
C9 Pt10 1.929(18) 3_556 ?
C10 O10 1.11(2) . ?
C11 O11 1.158(19) . ?
C11 Pt8 2.022(18) 3_556 ?
P1 C100 1.824(16) 4_656 ?
P1 C100 1.824(16) . ?
P1 C100 1.824(16) 2_665 ?
P1 C100 1.824(16) 3_566 ?
C100 C105 1.34(3) . ?
C100 C101 1.34(2) . ?
C101 C102 1.42(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.40(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.34(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.48(3) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
P2 C200 1.796(17) 3_565 ?
P2 C200 1.796(17) 4_655 ?
P2 C200 1.796(18) . ?
P2 C200 1.796(17) 2_665 ?
C200 C201 1.35(3) . ?
C200 C205 1.37(3) . ?
C201 C202 1.39(2) . ?
C201 H201 0.9500 . ?
C202 C203 1.39(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.36(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.39(3) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
O300 C301 1.39(4) . ?
O300 C304 1.45(3) . ?
C301 C302 1.48(4) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.59(4) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.28(4) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
