#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061374.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_4061374
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0342659
_journal_year                    2004
_chemical_formula_sum            'C29 H27 O17 P Pt3 Ru4'
_chemical_formula_weight         1668.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.7180(10)
_cell_angle_beta                 96.1070(10)
_cell_angle_gamma                111.6970(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4091(5)
_cell_length_b                   11.4151(5)
_cell_length_c                   19.0923(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2058.53(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.691
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4061374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.618726(17) 0.484617(16) 0.256477(9) 0.02038(5) Uani 1 1 d . . .
Pt2 Pt 0.756105(17) 0.705320(16) 0.349849(9) 0.01964(5) Uani 1 1 d . . .
Pt3 Pt 0.883301(18) 0.660358(16) 0.232248(9) 0.01926(5) Uani 1 1 d . . .
Ru1 Ru 0.78331(4) 0.40147(4) 0.18823(2) 0.02325(9) Uani 1 1 d . . .
Ru2 Ru 0.87457(4) 0.50253(3) 0.333316(19) 0.01946(8) Uani 1 1 d . . .
Ru3 Ru 0.47135(4) 0.58121(4) 0.35497(2) 0.02199(9) Uani 1 1 d . . .
Ru4 Ru 0.61764(4) 0.85226(4) 0.39268(2) 0.02689(9) Uani 1 1 d . . .
P1 P 0.95372(13) 0.78584(12) 0.14731(7) 0.0239(3) Uani 1 1 d . . .
O10 O 0.3838(4) 0.3356(4) 0.1355(2) 0.0561(12) Uani 1 1 d . . .
O11 O 1.0399(4) 0.3499(4) 0.1558(2) 0.0486(11) Uani 1 1 d . . .
O12 O 0.6480(5) 0.1384(4) 0.2223(3) 0.0638(13) Uani 1 1 d . . .
O13 O 0.6200(4) 0.3014(4) 0.0349(2) 0.0536(11) Uani 1 1 d . . .
O20 O 1.0177(4) 0.9234(4) 0.4262(2) 0.0479(10) Uani 1 1 d . . .
O21 O 1.0461(4) 0.3384(4) 0.3346(2) 0.0438(10) Uani 1 1 d . . .
O22 O 0.9844(4) 0.6394(4) 0.49038(19) 0.0390(9) Uani 1 1 d . . .
O23 O 0.6296(4) 0.2946(4) 0.3791(2) 0.0422(10) Uani 1 1 d . . .
O24 O 1.1539(3) 0.6896(4) 0.30181(19) 0.0356(9) Uani 1 1 d . . .
O31 O 0.6556(3) 0.5624(3) 0.48617(19) 0.0343(8) Uani 1 1 d . . .
O32 O 0.3246(4) 0.2904(3) 0.3214(2) 0.0430(10) Uani 1 1 d . . .
O33 O 0.3266(4) 0.5896(4) 0.2066(2) 0.0430(10) Uani 1 1 d . . .
O34 O 0.2578(4) 0.6221(4) 0.4434(2) 0.0406(9) Uani 1 1 d . . .
O41 O 0.7051(5) 0.8359(4) 0.5496(2) 0.0603(12) Uani 1 1 d . . .
O42 O 0.5415(4) 0.8571(4) 0.2343(2) 0.0428(9) Uani 1 1 d . . .
O43 O 0.3737(4) 0.9247(4) 0.4262(3) 0.0690(15) Uani 1 1 d . . .
O44 O 0.8345(5) 1.1260(4) 0.4090(3) 0.0687(14) Uani 1 1 d . . .
C10 C 0.4740(5) 0.3927(5) 0.1818(3) 0.0340(12) Uani 1 1 d . . .
C11 C 0.9450(6) 0.3724(5) 0.1674(3) 0.0334(12) Uani 1 1 d . . .
C12 C 0.7003(6) 0.2381(5) 0.2095(3) 0.0389(13) Uani 1 1 d . . .
C13 C 0.6830(5) 0.3471(5) 0.0910(3) 0.0355(12) Uani 1 1 d . . .
C20 C 0.9192(5) 0.8428(5) 0.3943(3) 0.0273(11) Uani 1 1 d . . .
C21 C 0.9811(5) 0.3986(4) 0.3344(3) 0.0273(11) Uani 1 1 d . . .
C22 C 0.9419(5) 0.5934(5) 0.4317(3) 0.0260(11) Uani 1 1 d . . .
C23 C 0.7132(5) 0.3721(5) 0.3592(3) 0.0273(11) Uani 1 1 d . . .
C24 C 1.0343(5) 0.6365(4) 0.2967(2) 0.0236(10) Uani 1 1 d . . .
C31 C 0.5957(5) 0.5772(5) 0.4367(3) 0.0272(11) Uani 1 1 d . . .
C32 C 0.3827(5) 0.3986(5) 0.3326(3) 0.0279(11) Uani 1 1 d . . .
C33 C 0.3835(5) 0.5923(5) 0.2616(3) 0.0299(11) Uani 1 1 d . . .
C34 C 0.3355(5) 0.6087(5) 0.4096(3) 0.0312(12) Uani 1 1 d . . .
C41 C 0.6725(6) 0.8379(5) 0.4921(3) 0.0393(13) Uani 1 1 d . . .
C42 C 0.5687(5) 0.8478(5) 0.2917(3) 0.0331(12) Uani 1 1 d . . .
C43 C 0.4658(6) 0.8986(5) 0.4139(3) 0.0466(15) Uani 1 1 d . . .
C44 C 0.7570(6) 1.0246(5) 0.4050(3) 0.0409(14) Uani 1 1 d . . .
C51 C 1.1019(6) 0.7697(5) 0.1014(3) 0.0362(13) Uani 1 1 d . . .
C52 C 1.2430(5) 0.8348(6) 0.1534(3) 0.0455(15) Uani 1 1 d . . .
H52A H 1.3133 0.8125 0.1331 0.068 Uiso 1 1 calc R . .
H52B H 1.2327 0.8061 0.1983 0.068 Uiso 1 1 calc R . .
H52C H 1.2708 0.9262 0.1612 0.068 Uiso 1 1 calc R . .
C53 C 1.0770(7) 0.6265(6) 0.0844(3) 0.0485(16) Uani 1 1 d . . .
H53A H 0.9923 0.5809 0.0502 0.073 Uiso 1 1 calc R . .
H53B H 1.0683 0.5919 0.1277 0.073 Uiso 1 1 calc R . .
H53C H 1.1547 0.6173 0.0649 0.073 Uiso 1 1 calc R . .
C54 C 1.1176(7) 0.8264(6) 0.0330(3) 0.0492(16) Uani 1 1 d . . .
H54A H 1.2015 0.8257 0.0167 0.074 Uiso 1 1 calc R . .
H54B H 1.1233 0.9130 0.0429 0.074 Uiso 1 1 calc R . .
H54C H 1.0378 0.7759 -0.0035 0.074 Uiso 1 1 calc R . .
C55 C 0.7944(5) 0.7479(5) 0.0759(3) 0.0356(13) Uani 1 1 d . . .
C56 C 0.7695(7) 0.6268(6) 0.0219(3) 0.0545(17) Uani 1 1 d . . .
H56A H 0.7702 0.5596 0.0471 0.082 Uiso 1 1 calc R . .
H56B H 0.8425 0.6446 -0.0067 0.082 Uiso 1 1 calc R . .
H56C H 0.6803 0.6001 -0.0085 0.082 Uiso 1 1 calc R . .
C57 C 0.8007(6) 0.8548(6) 0.0338(3) 0.0474(15) Uani 1 1 d . . .
H57A H 0.8830 0.8774 0.0117 0.071 Uiso 1 1 calc R . .
H57B H 0.8045 0.9288 0.0659 0.071 Uiso 1 1 calc R . .
H57C H 0.7187 0.8252 -0.0025 0.071 Uiso 1 1 calc R . .
C58 C 0.6654(6) 0.7159(6) 0.1129(3) 0.0485(16) Uani 1 1 d . . .
H58A H 0.5823 0.6883 0.0775 0.073 Uiso 1 1 calc R . .
H58B H 0.6728 0.7909 0.1454 0.073 Uiso 1 1 calc R . .
H58C H 0.6602 0.6486 0.1391 0.073 Uiso 1 1 calc R . .
C59 C 1.0155(5) 0.9582(5) 0.1972(3) 0.0305(11) Uani 1 1 d . . .
C60 C 1.0879(6) 1.0636(5) 0.1551(3) 0.0429(14) Uani 1 1 d . . .
H60A H 1.1098 1.1465 0.1838 0.064 Uiso 1 1 calc R . .
H60B H 1.0262 1.0532 0.1115 0.064 Uiso 1 1 calc R . .
H60C H 1.1728 1.0567 0.1438 0.064 Uiso 1 1 calc R . .
C61 C 0.8898(5) 0.9810(5) 0.2214(3) 0.0365(13) Uani 1 1 d . . .
H61A H 0.8420 0.9155 0.2471 0.055 Uiso 1 1 calc R . .
H61B H 0.8265 0.9783 0.1802 0.055 Uiso 1 1 calc R . .
H61C H 0.9218 1.0636 0.2522 0.055 Uiso 1 1 calc R . .
C62 C 1.1167(5) 0.9768(5) 0.2664(3) 0.0378(13) Uani 1 1 d . . .
H62A H 1.1308 1.0559 0.2970 0.057 Uiso 1 1 calc R . .
H62B H 1.2050 0.9794 0.2546 0.057 Uiso 1 1 calc R . .
H62C H 1.0776 0.9067 0.2907 0.057 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 C10 1.838(5) . ?
Pt1 Ru1 2.6228(4) . ?
Pt1 Pt2 2.6753(3) . ?
Pt1 Ru2 2.8234(4) . ?
Pt1 Pt3 2.8737(3) . ?
Pt1 Ru3 2.9004(4) . ?
Pt2 C20 1.852(5) . ?
Pt2 Ru4 2.6888(4) . ?
Pt2 Ru3 2.7921(4) . ?
Pt2 Pt3 2.8077(3) . ?
Pt2 Ru2 2.9959(4) . ?
Pt3 C24 2.013(4) . ?
Pt3 P1 2.3063(12) . ?
Pt3 Ru1 2.7195(4) . ?
Pt3 Ru2 2.7977(4) . ?
Ru1 C12 1.864(6) . ?
Ru1 C11 1.903(5) . ?
Ru1 C13 1.929(6) . ?
Ru1 Ru2 2.7709(5) . ?
Ru2 C21 1.900(5) . ?
Ru2 C22 1.938(5) . ?
Ru2 C23 1.951(5) . ?
Ru2 C24 2.061(5) . ?
Ru3 C32 1.906(5) . ?
Ru3 C34 1.933(5) . ?
Ru3 C31 1.935(5) . ?
Ru3 C33 1.956(5) . ?
Ru3 Ru4 2.8452(5) . ?
Ru4 C43 1.908(6) . ?
Ru4 C44 1.929(6) . ?
Ru4 C42 1.931(6) . ?
Ru4 C41 1.969(6) . ?
P1 C55 1.904(5) . ?
P1 C59 1.904(5) . ?
P1 C51 1.907(5) . ?
O10 C10 1.141(6) . ?
O11 C11 1.143(6) . ?
O12 C12 1.138(6) . ?
O13 C13 1.139(6) . ?
O20 C20 1.135(6) . ?
O21 C21 1.130(5) . ?
O22 C22 1.136(6) . ?
O23 C23 1.130(6) . ?
O24 C24 1.152(5) . ?
O31 C31 1.142(6) . ?
O32 C32 1.134(6) . ?
O33 C33 1.140(6) . ?
O34 C34 1.128(6) . ?
O41 C41 1.121(7) . ?
O42 C42 1.131(6) . ?
O43 C43 1.141(6) . ?
O44 C44 1.127(6) . ?
C51 C54 1.531(7) . ?
C51 C53 1.540(7) . ?
C51 C52 1.543(8) . ?
C55 C56 1.529(8) . ?
C55 C58 1.531(8) . ?
C55 C57 1.535(7) . ?
C59 C61 1.530(7) . ?
C59 C62 1.537(7) . ?
C59 C60 1.543(7) . ?
