#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063074.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_4063074
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 Pd Si2'
_chemical_formula_weight         811.77
_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                 106.4700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7040(10)
_cell_length_b                   18.8580(10)
_cell_length_c                   17.2190(10)
_cell_measurement_temperature    150.0(10)
_cell_volume                     3955.9(4)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.363
_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               4063074
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
Pd1 Pd 0.256195(12) 0.278347(8) 0.592985(9) 0.02074(6) Uani 1 1 d . . .
Cl1 Cl 0.24845(5) 0.40270(3) 0.56422(4) 0.03408(13) Uani 1 1 d . . .
P1 P 0.34506(4) 0.17673(3) 0.61387(3) 0.02044(11) Uani 1 1 d . . .
P2 P 0.07905(5) 0.26520(3) 0.60165(3) 0.02209(12) Uani 1 1 d . . .
Si1 Si 0.52772(5) 0.29716(3) 0.66880(3) 0.02423(13) Uani 1 1 d . . .
Si2 Si 0.24925(5) 0.02347(3) 0.56672(4) 0.02465(13) Uani 1 1 d . . .
C1 C 0.42337(17) 0.24581(12) 0.58747(11) 0.0212(4) Uani 1 1 d . . .
C2 C 0.42714(17) 0.24229(12) 0.50414(12) 0.0230(4) Uani 1 1 d . . .
C3 C 0.38737(18) 0.18663(12) 0.45234(12) 0.0262(4) Uani 1 1 d . . .
H3 H 0.3915 0.1920 0.3984 0.031 Uiso 1 1 calc R . .
C4 C 0.34066(17) 0.12180(12) 0.46985(12) 0.0242(4) Uani 1 1 d . . .
C5 C 0.31805(17) 0.10704(11) 0.54234(11) 0.0223(4) Uani 1 1 d . . .
C6 C 0.39822(19) 0.14016(13) 0.71556(12) 0.0287(5) Uani 1 1 d . . .
H6A H 0.4042 0.0885 0.7122 0.043 Uiso 1 1 calc R . .
H6B H 0.3482 0.1520 0.7477 0.043 Uiso 1 1 calc R . .
H6C H 0.4709 0.1603 0.7413 0.043 Uiso 1 1 calc R . .
C7 C 0.4748(2) 0.31074(14) 0.75889(13) 0.0359(6) Uani 1 1 d . . .
H7A H 0.5304 0.3354 0.8015 0.054 Uiso 1 1 calc R . .
H7B H 0.4587 0.2646 0.7792 0.054 Uiso 1 1 calc R . .
H7C H 0.4076 0.3393 0.7431 0.054 Uiso 1 1 calc R . .
C8 C 0.5603(2) 0.38731(13) 0.63924(14) 0.0342(5) Uani 1 1 d . . .
H8A H 0.6031 0.4129 0.6874 0.051 Uiso 1 1 calc R . .
H8B H 0.4920 0.4130 0.6146 0.051 Uiso 1 1 calc R . .
H8C H 0.6031 0.3836 0.6001 0.051 Uiso 1 1 calc R . .
C9 C 0.6565(2) 0.24316(16) 0.69755(16) 0.0413(6) Uani 1 1 d . . .
H9A H 0.6776 0.2308 0.6487 0.062 Uiso 1 1 calc R . .
H9B H 0.6439 0.1997 0.7248 0.062 Uiso 1 1 calc R . .
H9C H 0.7154 0.2707 0.7342 0.062 Uiso 1 1 calc R . .
C10 C 0.48117(18) 0.30111(12) 0.47120(12) 0.0233(4) Uani 1 1 d . . .
C11 C 0.5850(2) 0.29152(13) 0.46053(15) 0.0320(5) Uani 1 1 d . . .
H11 H 0.6207 0.2469 0.4725 0.038 Uiso 1 1 calc R . .
C12 C 0.6367(2) 0.34676(14) 0.43259(16) 0.0386(6) Uani 1 1 d . . .
H12 H 0.7077 0.3397 0.4260 0.046 Uiso 1 1 calc R . .
C13 C 0.5858(2) 0.41191(14) 0.41430(14) 0.0357(5) Uani 1 1 d . . .
H13 H 0.6218 0.4498 0.3959 0.043 Uiso 1 1 calc R . .
C14 C 0.4818(2) 0.42125(13) 0.42308(13) 0.0333(5) Uani 1 1 d . . .
H14 H 0.4455 0.4655 0.4095 0.040 Uiso 1 1 calc R . .
C15 C 0.43034(19) 0.36642(13) 0.45156(12) 0.0283(5) Uani 1 1 d . . .
H15 H 0.3591 0.3737 0.4577 0.034 Uiso 1 1 calc R . .
C16 C 0.32071(18) 0.06810(12) 0.40324(12) 0.0276(5) Uani 1 1 d . . .
C17 C 0.2549(2) 0.08425(15) 0.32590(13) 0.0404(6) Uani 1 1 d . . .
H17 H 0.2190 0.1289 0.3159 0.048 Uiso 1 1 calc R . .
C18 C 0.2412(3) 0.03555(17) 0.26307(15) 0.0526(8) Uani 1 1 d . . .
H18 H 0.1958 0.0469 0.2104 0.063 Uiso 1 1 calc R . .
C19 C 0.2936(3) -0.02929(18) 0.27743(18) 0.0554(9) Uani 1 1 d . . .
H19 H 0.2851 -0.0623 0.2344 0.067 Uiso 1 1 calc R . .
C20 C 0.3582(2) -0.04618(16) 0.35383(19) 0.0503(7) Uani 1 1 d . . .
H20 H 0.3938 -0.0910 0.3637 0.060 Uiso 1 1 calc R . .
C21 C 0.3712(2) 0.00245(14) 0.41644(16) 0.0375(6) Uani 1 1 d . . .
H21 H 0.4154 -0.0096 0.4692 0.045 Uiso 1 1 calc R . .
C22 C 0.3567(2) -0.04267(13) 0.61764(15) 0.0377(6) Uani 1 1 d . . .
H22A H 0.3261 -0.0758 0.6493 0.057 Uiso 1 1 calc R . .
H22B H 0.4196 -0.0179 0.6537 0.057 Uiso 1 1 calc R . .
H22C H 0.3808 -0.0689 0.5766 0.057 Uiso 1 1 calc R . .
C23 C 0.1490(2) -0.01623(13) 0.47616(13) 0.0326(5) Uani 1 1 d . . .
H23A H 0.1885 -0.0355 0.4395 0.049 Uiso 1 1 calc R . .
H23B H 0.0975 0.0204 0.4479 0.049 Uiso 1 1 calc R . .
H23C H 0.1084 -0.0544 0.4935 0.049 Uiso 1 1 calc R . .
C24 C 0.1659(2) 0.04657(14) 0.63715(14) 0.0371(6) Uani 1 1 d . . .
H24A H 0.1160 0.0857 0.6142 0.056 Uiso 1 1 calc R . .
H24B H 0.2150 0.0609 0.6897 0.056 Uiso 1 1 calc R . .
H24C H 0.1231 0.0051 0.6444 0.056 Uiso 1 1 calc R . .
C25 C -0.00505(17) 0.22033(11) 0.51083(12) 0.0230(4) Uani 1 1 d . . .
C26 C -0.11982(19) 0.22624(12) 0.48615(14) 0.0294(5) Uani 1 1 d . . .
H26 H -0.1564 0.2508 0.5191 0.035 Uiso 1 1 calc R . .
C27 C -0.1795(2) 0.19630(14) 0.41392(14) 0.0341(5) Uani 1 1 d . . .
H27 H -0.2572 0.2011 0.3970 0.041 Uiso 1 1 calc R . .
C28 C -0.1279(2) 0.15956(13) 0.36608(13) 0.0308(5) Uani 1 1 d . . .
H28 H -0.1698 0.1390 0.3166 0.037 Uiso 1 1 calc R . .
C29 C -0.0150(2) 0.15272(13) 0.39019(12) 0.0305(5) Uani 1 1 d . . .
H29 H 0.0208 0.1269 0.3576 0.037 Uiso 1 1 calc R . .
C30 C 0.04590(18) 0.18359(12) 0.46205(12) 0.0270(5) Uani 1 1 d . . .
H30 H 0.1236 0.1794 0.4779 0.032 Uiso 1 1 calc R . .
C31 C 0.06653(19) 0.21423(12) 0.68836(13) 0.0262(5) Uani 1 1 d . . .
C32 C 0.1504(2) 0.22178(13) 0.76051(14) 0.0318(5) Uani 1 1 d . . .
H32 H 0.2122 0.2506 0.7617 0.038 Uiso 1 1 calc R . .
C33 C 0.1446(2) 0.18762(17) 0.83060(14) 0.0443(7) Uani 1 1 d . . .
H33 H 0.2005 0.1946 0.8800 0.053 Uiso 1 1 calc R . .
C34 C 0.0579(3) 0.14390(17) 0.82812(16) 0.0531(8) Uani 1 1 d . . .
H34 H 0.0548 0.1196 0.8758 0.064 Uiso 1 1 calc R . .
C35 C -0.0251(3) 0.13456(18) 0.75721(17) 0.0533(8) Uani 1 1 d . . .
H35 H -0.0844 0.1035 0.7562 0.064 Uiso 1 1 calc R . .
C36 C -0.0222(2) 0.17067(15) 0.68675(15) 0.0386(6) Uani 1 1 d . . .
H36 H -0.0805 0.1654 0.6383 0.046 Uiso 1 1 calc R . .
C37 C -0.00390(18) 0.34368(11) 0.60413(12) 0.0250(4) Uani 1 1 d . . .
C38 C -0.0278(2) 0.38941(14) 0.53798(14) 0.0360(5) Uani 1 1 d . . .
H38 H 0.0028 0.3805 0.4945 0.043 Uiso 1 1 calc R . .
C39 C -0.0950(2) 0.44746(14) 0.53442(15) 0.0372(6) Uani 1 1 d . . .
H39 H -0.1111 0.4777 0.4884 0.045 Uiso 1 1 calc R . .
C40 C -0.1386(2) 0.46180(15) 0.59682(16) 0.0438(6) Uani 1 1 d . . .
H40 H -0.1848 0.5019 0.5944 0.053 Uiso 1 1 calc R . .
C41 C -0.1150(3) 0.41777(18) 0.66287(18) 0.0614(9) Uani 1 1 d . . .
H41 H -0.1448 0.4278 0.7064 0.074 Uiso 1 1 calc R . .
C42 C -0.0482(2) 0.35878(15) 0.66699(15) 0.0448(7) Uani 1 1 d . . .
H42 H -0.0328 0.3287 0.7131 0.054 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
Pd1 P1 2.2014(6) . ?
Pd1 C1 2.238(2) . ?
Pd1 P2 2.3106(6) . ?
Pd1 Cl1 2.3930(6) . ?
P1 C5 1.767(2) . ?
P1 C1 1.775(2) . ?
P1 C6 1.824(2) . ?
P2 C31 1.820(2) . ?
P2 C37 1.824(2) . ?
P2 C25 1.832(2) . ?
Si1 C8 1.855(3) . ?
Si1 C9 1.871(3) . ?
Si1 C7 1.875(2) . ?
Si1 C1 1.898(2) . ?
Si2 C23 1.868(2) . ?
Si2 C24 1.873(2) . ?
Si2 C22 1.874(2) . ?
Si2 C5 1.906(2) . ?
C1 C2 1.451(3) . ?
C2 C3 1.377(3) . ?
C2 C10 1.498(3) . ?
C3 C4 1.428(3) . ?
C4 C5 1.386(3) . ?
C4 C16 1.497(3) . ?
C10 C15 1.387(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.383(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.385(3) . ?
C16 C21 1.383(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.392(4) . ?
C18 C19 1.381(5) . ?
C19 C20 1.376(4) . ?
C20 C21 1.389(3) . ?
C25 C30 1.383(3) . ?
C25 C26 1.403(3) . ?
C26 C27 1.381(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.388(3) . ?
C31 C36 1.389(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.366(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.401(4) . ?
C37 C42 1.383(3) . ?
C37 C38 1.392(3) . ?
C38 C39 1.379(3) . ?
C39 C40 1.368(4) . ?
C40 C41 1.371(4) . ?
C41 C42 1.389(4) . ?
