#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063075.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_4063075
loop_
_publ_author_name
'A. Moores'
'N. Mezailles'
'L. Ricard'
'Y. Jean'
'P. Le Floch'
_publ_section_title
;
H2-Pd(II) and Pt(II) Complexes of a lambda4-Phosphinine anion:
Syntheses, X-Ray Crystal Structures and DFT Calculations.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049871y
_journal_year                    2004
_chemical_formula_sum            'C42 H47 Cl P2 Pt Si2'
_chemical_formula_weight         900.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6760(10)
_cell_length_b                   18.9290(10)
_cell_length_c                   17.2060(10)
_cell_measurement_temperature    150.0(10)
_cell_volume                     3959.4(4)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.511
_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/c'
_cod_database_code               4063075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.248403(9) 0.277995(6) -0.091500(7) 0.02101(4) Uani 1 1 d . . .
Cl1 Cl 0.25532(7) 0.40135(4) -0.06362(5) 0.03235(19) Uani 1 1 d . . .
P1 P 0.15769(6) 0.17798(4) -0.11309(5) 0.02110(17) Uani 1 1 d . . .
P2 P 0.42231(7) 0.26555(4) -0.09890(5) 0.02225(18) Uani 1 1 d . . .
Si1 Si -0.02830(7) 0.29705(5) -0.16734(5) 0.0251(2) Uani 1 1 d . . .
Si2 Si 0.25138(7) 0.02438(5) -0.06627(6) 0.0261(2) Uani 1 1 d . . .
C1 C 0.0798(2) 0.24848(17) -0.08654(18) 0.0209(6) Uani 1 1 d . . .
C2 C 0.0738(2) 0.24326(17) -0.00323(18) 0.0215(7) Uani 1 1 d . . .
C3 C 0.1115(3) 0.18655(18) 0.04761(19) 0.0267(7) Uani 1 1 d . . .
H3 H 0.1054 0.1910 0.1011 0.032 Uiso 1 1 calc R . .
C4 C 0.1590(3) 0.12172(17) 0.02988(19) 0.0262(7) Uani 1 1 d . . .
C5 C 0.1827(2) 0.10791(16) -0.04170(18) 0.0223(7) Uani 1 1 d . . .
C6 C 0.1034(3) 0.14109(18) -0.21429(18) 0.0287(8) Uani 1 1 d . . .
H6A H 0.0968 0.0897 -0.2105 0.043 Uiso 1 1 calc R . .
H6B H 0.1533 0.1523 -0.2468 0.043 Uiso 1 1 calc R . .
H6C H 0.0308 0.1614 -0.2400 0.043 Uiso 1 1 calc R . .
C7 C 0.0196(3) 0.3102(2) -0.2594(2) 0.0372(9) Uani 1 1 d . . .
H7A H -0.0329 0.3404 -0.2981 0.056 Uiso 1 1 calc R . .
H7B H 0.0248 0.2644 -0.2844 0.056 Uiso 1 1 calc R . .
H7C H 0.0921 0.3329 -0.2439 0.056 Uiso 1 1 calc R . .
C8 C -0.0602(3) 0.38731(18) -0.1385(2) 0.0356(9) Uani 1 1 d . . .
H8A H 0.0084 0.4136 -0.1167 0.053 Uiso 1 1 calc R . .
H8B H -0.0997 0.3842 -0.0971 0.053 Uiso 1 1 calc R . .
H8C H -0.1063 0.4118 -0.1863 0.053 Uiso 1 1 calc R . .
C9 C -0.1572(3) 0.2430(2) -0.1923(2) 0.0440(10) Uani 1 1 d . . .
H9A H -0.1769 0.2325 -0.1424 0.066 Uiso 1 1 calc R . .
H9B H -0.1452 0.1988 -0.2180 0.066 Uiso 1 1 calc R . .
H9C H -0.2170 0.2696 -0.2294 0.066 Uiso 1 1 calc R . .
C10 C 0.0196(3) 0.30171(17) 0.02984(18) 0.0232(7) Uani 1 1 d . . .
C11 C 0.0715(3) 0.36717(18) 0.04936(19) 0.0285(8) Uani 1 1 d . . .
H11 H 0.1425 0.3742 0.0425 0.034 Uiso 1 1 calc R . .
C12 C 0.0209(3) 0.42194(19) 0.0785(2) 0.0339(8) Uani 1 1 d . . .
H12 H 0.0575 0.4659 0.0920 0.041 Uiso 1 1 calc R . .
C13 C -0.0821(3) 0.41258(19) 0.0878(2) 0.0359(9) Uani 1 1 d . . .
H13 H -0.1177 0.4505 0.1063 0.043 Uiso 1 1 calc R . .
C14 C -0.1340(3) 0.34789(19) 0.0701(2) 0.0384(9) Uani 1 1 d . . .
H14 H -0.2048 0.3412 0.0774 0.046 Uiso 1 1 calc R . .
C15 C -0.0833(3) 0.29288(18) 0.0418(2) 0.0321(8) Uani 1 1 d . . .
H15 H -0.1194 0.2485 0.0305 0.038 Uiso 1 1 calc R . .
C16 C 0.1778(3) 0.06869(17) 0.09637(19) 0.0285(8) Uani 1 1 d . . .
C17 C 0.1280(3) 0.00310(19) 0.0832(2) 0.0375(9) Uani 1 1 d . . .
H17 H 0.0838 -0.0089 0.0304 0.045 Uiso 1 1 calc R . .
C18 C 0.1412(3) -0.0456(2) 0.1453(3) 0.0523(12) Uani 1 1 d . . .
H18 H 0.1058 -0.0903 0.1352 0.063 Uiso 1 1 calc R . .
C19 C 0.2057(4) -0.0287(3) 0.2217(3) 0.0566(13) Uani 1 1 d . . .
H19 H 0.2143 -0.0618 0.2646 0.068 Uiso 1 1 calc R . .
C20 C 0.2578(4) 0.0353(2) 0.2366(2) 0.0550(12) Uani 1 1 d . . .
H20 H 0.3034 0.0465 0.2892 0.066 Uiso 1 1 calc R . .
C21 C 0.2430(3) 0.0840(2) 0.1735(2) 0.0415(10) Uani 1 1 d . . .
H21 H 0.2786 0.1287 0.1838 0.050 Uiso 1 1 calc R . .
C22 C 0.1434(3) -0.04072(19) -0.1194(2) 0.0400(9) Uani 1 1 d . . .
H22A H 0.1715 -0.0695 -0.1565 0.060 Uiso 1 1 calc R . .
H22B H 0.0775 -0.0153 -0.1501 0.060 Uiso 1 1 calc R . .
H22C H 0.1249 -0.0714 -0.0793 0.060 Uiso 1 1 calc R . .
C23 C 0.3506(3) -0.01610(19) 0.0241(2) 0.0349(9) Uani 1 1 d . . .
H23A H 0.3103 -0.0362 0.0598 0.052 Uiso 1 1 calc R . .
H23B H 0.4016 0.0202 0.0536 0.052 Uiso 1 1 calc R . .
H23C H 0.3921 -0.0535 0.0065 0.052 Uiso 1 1 calc R . .
C24 C 0.3363(3) 0.04756(19) -0.1360(2) 0.0388(9) Uani 1 1 d . . .
H24A H 0.3821 0.0070 -0.1409 0.058 Uiso 1 1 calc R . .
H24B H 0.3836 0.0880 -0.1139 0.058 Uiso 1 1 calc R . .
H24C H 0.2877 0.0598 -0.1895 0.058 Uiso 1 1 calc R . .
C25 C 0.5068(3) 0.22063(16) -0.00854(19) 0.0233(7) Uani 1 1 d . . .
C26 C 0.4566(3) 0.18333(17) 0.04001(18) 0.0257(7) Uani 1 1 d . . .
H26 H 0.3788 0.1791 0.0244 0.031 Uiso 1 1 calc R . .
C27 C 0.5181(3) 0.15184(18) 0.11136(19) 0.0307(8) Uani 1 1 d . . .
H27 H 0.4825 0.1252 0.1434 0.037 Uiso 1 1 calc R . .
C28 C 0.6305(3) 0.15926(18) 0.1355(2) 0.0314(8) Uani 1 1 d . . .
H28 H 0.6726 0.1386 0.1849 0.038 Uiso 1 1 calc R . .
C29 C 0.6823(3) 0.19664(19) 0.0881(2) 0.0336(8) Uani 1 1 d . . .
H29 H 0.7601 0.2016 0.1048 0.040 Uiso 1 1 calc R . .
C30 C 0.6216(3) 0.22693(17) 0.0162(2) 0.0302(8) Uani 1 1 d . . .
H30 H 0.6578 0.2521 -0.0165 0.036 Uiso 1 1 calc R . .
C31 C 0.4338(3) 0.21550(17) -0.1865(2) 0.0262(7) Uani 1 1 d . . .
C32 C 0.3497(3) 0.22354(17) -0.2585(2) 0.0308(8) Uani 1 1 d . . .
H32 H 0.2877 0.2521 -0.2594 0.037 Uiso 1 1 calc R . .
C33 C 0.3560(3) 0.1901(2) -0.3283(2) 0.0420(10) Uani 1 1 d . . .
H33 H 0.2998 0.1970 -0.3777 0.050 Uiso 1 1 calc R . .
C34 C 0.4433(4) 0.1470(2) -0.3265(2) 0.0513(11) Uani 1 1 d . . .
H34 H 0.4467 0.1235 -0.3745 0.062 Uiso 1 1 calc R . .
C35 C 0.5268(4) 0.1373(2) -0.2555(3) 0.0522(11) Uani 1 1 d . . .
H35 H 0.5868 0.1069 -0.2546 0.063 Uiso 1 1 calc R . .
C36 C 0.5225(3) 0.1721(2) -0.1856(2) 0.0387(9) Uani 1 1 d . . .
H36 H 0.5804 0.1663 -0.1369 0.046 Uiso 1 1 calc R . .
C37 C 0.5046(2) 0.34394(16) -0.10164(19) 0.0242(7) Uani 1 1 d . . .
C38 C 0.5440(3) 0.3610(2) -0.1662(2) 0.0465(10) Uani 1 1 d . . .
H38 H 0.5271 0.3314 -0.2128 0.056 Uiso 1 1 calc R . .
C39 C 0.6079(4) 0.4208(2) -0.1640(3) 0.0624(14) Uani 1 1 d . . .
H39 H 0.6330 0.4324 -0.2094 0.075 Uiso 1 1 calc R . .
C40 C 0.6351(3) 0.4633(2) -0.0968(3) 0.0458(10) Uani 1 1 d . . .
H40 H 0.6806 0.5035 -0.0950 0.055 Uiso 1 1 calc R . .
C41 C 0.5965(3) 0.44758(19) -0.0324(2) 0.0384(9) Uani 1 1 d . . .
H41 H 0.6144 0.4771 0.0142 0.046 Uiso 1 1 calc R . .
C42 C 0.5312(3) 0.38860(18) -0.0351(2) 0.0367(9) Uani 1 1 d . . .
H42 H 0.5039 0.3784 0.0097 0.044 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 P1 2.1915(8) . ?
Pt1 C1 2.234(3) . ?
Pt1 P2 2.2561(8) . ?
Pt1 Cl1 2.3803(8) . ?
P1 C5 1.774(3) . ?
P1 C1 1.794(3) . ?
P1 C6 1.821(3) . ?
P2 C31 1.821(3) . ?
P2 C37 1.822(3) . ?
P2 C25 1.828(3) . ?
Si1 C8 1.856(3) . ?
Si1 C7 1.866(4) . ?
Si1 C9 1.871(4) . ?
Si1 C1 1.891(3) . ?
Si2 C23 1.866(3) . ?
Si2 C22 1.875(3) . ?
Si2 C24 1.877(4) . ?
Si2 C5 1.909(3) . ?
C1 C2 1.460(4) . ?
C2 C3 1.382(4) . ?
C2 C10 1.497(4) . ?
C3 C4 1.437(4) . ?
C4 C5 1.373(4) . ?
C4 C16 1.490(4) . ?
C10 C15 1.387(5) . ?
C10 C11 1.398(4) . ?
C11 C12 1.385(5) . ?
C12 C13 1.370(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.382(5) . ?
C16 C21 1.382(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.385(5) . ?
C18 C19 1.375(6) . ?
C19 C20 1.369(6) . ?
C20 C21 1.396(5) . ?
C25 C26 1.379(4) . ?
C25 C30 1.401(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.374(4) . ?
C28 C29 1.379(5) . ?
C29 C30 1.383(4) . ?
C31 C36 1.389(5) . ?
C31 C32 1.395(4) . ?
C32 C33 1.381(5) . ?
C33 C34 1.367(6) . ?
C34 C35 1.384(6) . ?
C35 C36 1.386(5) . ?
C37 C38 1.379(5) . ?
C37 C42 1.386(4) . ?
C38 C39 1.386(5) . ?
C39 C40 1.371(5) . ?
C40 C41 1.365(5) . ?
C41 C42 1.383(5) . ?
