#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178510 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061372.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_4061372
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0342659
_journal_year                    2004
_chemical_formula_sum            'C28 H29 Cl2 Fe3 O15 P Pd Pt3'
_chemical_formula_weight         1566.60
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.8950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0725(6)
_cell_length_b                   16.8032(10)
_cell_length_c                   12.7612(8)
_cell_measurement_temperature    150(2)
_cell_volume                     2043.4(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.546
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4061372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.74151(6) 0.2500 0.06014(4) 0.01865(15) Uani 1 2 d S . .
Pt2 Pt 0.97466(4) 0.17211(2) 0.14886(3) 0.01764(13) Uani 1 1 d . . .
Pd1 Pd 1.09203(12) 0.2500 0.35052(9) 0.0232(3) Uani 1 2 d S . .
Fe1 Fe 0.75324(15) 0.09795(8) 0.03109(11) 0.0218(3) Uani 1 1 d . . .
Fe2 Fe 1.2112(2) 0.2500 0.18532(17) 0.0224(4) Uani 1 2 d S . .
P1 P 1.0783(5) 0.2500 0.5314(3) 0.0267(9) Uani 1 2 d S . .
O10 O 0.4283(12) 0.2500 -0.0232(10) 0.040(3) Uani 1 2 d S . .
O11 O 0.7126(9) 0.0859(5) 0.2496(6) 0.039(2) Uani 1 1 d . . .
O12 O 0.8367(11) 0.1582(5) -0.1569(7) 0.046(2) Uani 1 1 d . . .
O13 O 0.4638(9) 0.0621(5) -0.1049(7) 0.049(2) Uani 1 1 d . . .
O14 O 0.8590(10) -0.0643(5) 0.0301(7) 0.046(2) Uani 1 1 d . . .
O20 O 1.1285(11) 0.0202(6) 0.2404(9) 0.059(3) Uani 1 1 d . . .
O21 O 1.4062(10) 0.1212(6) 0.1820(9) 0.059(3) Uani 1 1 d . . .
O22 O 1.0932(12) 0.2500 -0.0593(9) 0.034(3) Uani 1 2 d S . .
O40 O 1.3879(14) 0.2500 0.4189(11) 0.060(4) Uani 1 2 d S . .
C10 C 0.5455(17) 0.2500 0.0047(13) 0.031(4) Uani 1 2 d S . .
C11 C 0.7306(11) 0.0946(6) 0.1674(9) 0.026(2) Uani 1 1 d . . .
C12 C 0.8069(12) 0.1371(7) -0.0818(9) 0.031(3) Uani 1 1 d . . .
C13 C 0.5764(12) 0.0756(7) -0.0516(9) 0.030(2) Uani 1 1 d . . .
C14 C 0.8156(12) -0.0016(7) 0.0303(9) 0.029(2) Uani 1 1 d . . .
C20 C 1.0714(13) 0.0773(7) 0.2045(9) 0.033(3) Uani 1 1 d . . .
C21 C 1.3325(12) 0.1711(8) 0.1845(10) 0.037(3) Uani 1 1 d . . .
C22 C 1.1262(16) 0.2500 0.0328(12) 0.023(3) Uani 1 2 d S . .
C40 C 1.2777(19) 0.2500 0.3453(13) 0.041(4) Uani 1 2 d S . .
C41 C 0.892(2) 0.2190(13) 0.5150(17) 0.030(5) Uani 0.50 1 d P . .
C42 C 0.835(2) 0.2500 0.6097(14) 0.046(5) Uani 1 2 d S . .
H42A H 0.7405 0.2324 0.5961 0.069 Uiso 0.50 1 d PR . .
H42B H 0.8939 0.2293 0.6794 0.069 Uiso 0.50 1 d PR . .
H42C H 0.8383 0.3071 0.6117 0.069 Uiso 0.50 1 d PR . .
C43 C 0.881(3) 0.1294(14) 0.499(2) 0.039(6) Uani 0.50 1 d P . .
H43A H 0.7875 0.1122 0.4900 0.059 Uiso 0.50 1 d PR . .
H43B H 0.9055 0.1147 0.4346 0.059 Uiso 0.50 1 d PR . .
H43C H 0.9454 0.1046 0.5633 0.059 Uiso 0.50 1 d PR . .
C44 C 0.795(2) 0.2500 0.4063(14) 0.040(4) Uani 1 2 d S . .
H44A H 0.7002 0.2345 0.3973 0.060 Uiso 0.50 1 d PR . .
H44B H 0.8010 0.3070 0.4052 0.060 Uiso 0.50 1 d PR . .
H44C H 0.8226 0.2283 0.3469 0.060 Uiso 0.50 1 d PR . .
C45 C 1.108(3) 0.3595(14) 0.5894(18) 0.036(6) Uani 0.50 1 d P . .
C46 C 0.982(3) 0.4093(14) 0.519(2) 0.047(7) Uani 0.50 1 d P . .
H46A H 0.9934 0.4633 0.5452 0.070 Uiso 0.50 1 d PR . .
H46B H 0.9737 0.4081 0.4422 0.070 Uiso 0.50 1 d PR . .
H46C H 0.8983 0.3874 0.5286 0.070 Uiso 0.50 1 d PR . .
C47 C 1.2262(15) 0.3935(7) 0.5680(11) 0.047(3) Uani 1 1 d . . .
H47A H 1.2394 0.4468 0.5966 0.070 Uiso 1 1 d R . .
H47B H 1.3083 0.3625 0.6043 0.070 Uiso 1 1 d R . .
H47C H 1.2110 0.3945 0.4898 0.070 Uiso 1 1 d R . .
C48 C 1.139(2) 0.3549(13) 0.7219(13) 0.095(8) Uani 1 1 d . . .
H48A H 1.1543 0.4074 0.7529 0.143 Uiso 1 1 d R . .
H48B H 1.0598 0.3313 0.7367 0.143 Uiso 1 1 d R . .
H48C H 1.2206 0.3228 0.7547 0.143 Uiso 1 1 d R . .
C49 C 1.206(3) 0.1804(13) 0.632(2) 0.036(6) Uani 0.50 1 d P . .
C50 C 1.355(2) 0.2206(13) 0.6747(15) 0.033(6) Uani 0.50 1 d P . .
H50D H 1.4203 0.1856 0.7256 0.050 Uiso 0.50 1 d PR . .
H50A H 1.3876 0.2317 0.6133 0.050 Uiso 0.50 1 d PR . .
H50B H 1.3485 0.2694 0.7117 0.050 Uiso 0.50 1 d PR . .
C1 C 0.519(6) 0.054(4) 0.440(5) 0.137(19) Uiso 0.50 1 d P . .
H1A H 0.4612 0.1024 0.4196 0.164 Uiso 0.50 1 calc PR . .
H1B H 0.5941 0.0542 0.4059 0.164 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.587(2) 0.0371(15) 0.5928(18) 0.373(11) Uiso 1 1 d . . .
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 1.869(16) . ?
Pt1 Fe1 2.5898(14) . ?
Pt1 Fe1 2.5898(14) 4_565 ?
Pt1 Pt2 2.6053(6) 4_565 ?
Pt1 Pt2 2.6053(6) . ?
Pt2 C20 1.882(11) . ?
Pt2 Fe1 2.5719(14) . ?
Pt2 Pt2 2.6175(7) 4_565 ?
Pt2 Fe2 2.6248(18) . ?
Pt2 Pd1 2.7861(10) . ?
Pd1 C40 1.893(18) . ?
Pd1 P1 2.357(4) . ?
Pd1 Fe2 2.743(2) . ?
Pd1 Pt2 2.7861(10) 4_565 ?
Fe1 C14 1.788(12) . ?
Fe1 C13 1.791(11) . ?
Fe1 C12 1.818(11) . ?
Fe1 C11 1.827(11) . ?
Fe2 C21 1.804(13) 4_565 ?
Fe2 C21 1.804(13) . ?
Fe2 C22 1.856(15) . ?
Fe2 C40 1.932(16) . ?
Fe2 Pt2 2.6248(18) 4_565 ?
P1 C41 1.89(2) . ?
P1 C41 1.89(2) 4_565 ?
P1 C49 1.90(2) 4_565 ?
P1 C49 1.90(2) . ?
P1 C45 1.97(2) . ?
P1 C45 1.97(2) 4_565 ?
O10 C10 1.118(18) . ?
O11 C11 1.131(12) . ?
O12 C12 1.149(13) . ?
O13 C13 1.141(13) . ?
O14 C14 1.142(13) . ?
O20 C20 1.136(14) . ?
O21 C21 1.128(15) . ?
O22 C22 1.112(17) . ?
O40 C40 1.20(2) . ?
C41 C41 1.04(4) 4_565 ?
C41 C44 1.51(3) . ?
C41 C43 1.52(3) . ?
C41 C42 1.58(2) . ?
C42 C41 1.58(2) 4_565 ?
C43 C46 1.16(4) 4_565 ?
C44 C41 1.51(3) 4_565 ?
C45 C49 1.17(4) 4_565 ?
C45 C47 1.42(3) . ?
C45 C46 1.55(4) . ?
C45 C48 1.62(3) . ?
C46 C43 1.16(4) 4_565 ?
C47 C49 1.53(2) 4_565 ?
C48 C49 1.62(3) 4_565 ?
C49 C45 1.17(4) 4_565 ?
C49 C47 1.53(2) 4_565 ?
C49 C50 1.57(3) . ?
C49 C48 1.62(3) 4_565 ?
C50 C50 0.99(5) 4_565 ?
C1 Cl1 1.83(6) 3_656 ?
C1 Cl1 1.87(5) . ?
Cl1 C1 1.83(6) 3_656 ?
