#------------------------------------------------------------------------------
#$Date: 2018-08-17 03:57:04 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060926.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_4060926
loop_
_publ_author_name
'Ito, Shigekazu'
'Nishide, Katsunori'
'Yoshifuji, Masaaki'
_publ_section_title
;
 Structural and Coordination Properties of 3,3-Diphenyl-1-
 (2,4,6-tri-tert-butylphenyl)-2-(trimethylsilyl)-1,3-diphosphapropene
 Derivatives Showing Interesting Conformational Features
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1424
_journal_page_last               1430
_journal_paper_doi               10.1021/om050972l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C36 H52 Cl6 P2 Pd Si'
_chemical_formula_weight         893.97
_chemical_melting_point          217.5(15)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.279(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.961(5)
_cell_length_b                   14.094(3)
_cell_length_c                   19.103(5)
_cell_measurement_temperature    223
_cell_volume                     4536(1)
_exptl_crystal_density_diffrn    1.306
_cod_duplicate_entry             4074883
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '216-219' was changed to '217.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H52 Cl6 P2 Pd Si '
_cod_database_code               4060926
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.3188 0.2295 0.8351 0.0454 Uani 1.00 d . . .
Cl(1) Cl 0.4541 0.2364 0.9101 0.0709 Uani 1.00 d . . .
Cl(2) Cl 0.3370 0.2779 0.7250 0.0649 Uani 1.00 d . . .
Cl(3) Cl -0.1256 -0.1435 0.6385 0.2304 Uani 1.00 d . . .
Cl(4) Cl -0.0664 -0.2295 0.7811 0.4025 Uani 1.00 d . . .
Cl(5) Cl -0.3727 -0.2662 0.5123 0.3409 Uani 0.50 d P . .
Cl(6) Cl -0.4144 -0.0754 0.4526 0.3582 Uani 0.50 d P . .
Cl(7) Cl -0.4759 -0.1416 0.4523 0.6063 Uani 0.50 d P . .
Cl(8) Cl -0.2978 -0.1279 0.4808 0.2561 Uani 0.50 d P . .
P(1) P 0.2666 0.1817 0.9180 0.0502 Uani 1.00 d . . .
P(2) P 0.1852 0.2255 0.7845 0.0499 Uani 1.00 d . . .
Si Si 0.0759 0.1681 0.8924 0.1035 Uani 1.00 d . . .
C(1) C 0.1688 0.1831 0.8687 0.0606 Uani 1.00 d . . .
C(2) C 0.2969 0.1448 1.0149 0.0565 Uani 1.00 d . . .
C(3) C 0.3052 0.0432 1.0317 0.0862 Uani 1.00 d . . .
C(4) C 0.3028 0.0190 1.1011 0.0722 Uani 1.00 d . . .
C(5) C 0.2990 0.0855 1.1544 0.0749 Uani 1.00 d . . .
C(6) C 0.2991 0.1803 1.1374 0.0747 Uani 1.00 d . . .
C(7) C 0.2994 0.2156 1.0699 0.0657 Uani 1.00 d . . .
C(8) C 0.3225 -0.0301 0.9813 0.3528 Uani 1.00 d . . .
C(9) C 0.3642 0.0042 0.9369 0.4873 Uani 1.00 d . . .
C(10) C 0.2395 -0.0622 0.9176 0.4203 Uani 1.00 d . . .
C(11) C 0.3531 -0.1210 1.0211 0.1072 Uani 1.00 d . . .
C(12) C 0.2880 0.0496 1.2276 0.1439 Uani 1.00 d . . .
C(13) C 0.2102 -0.0043 1.2042 0.2417 Uani 1.00 d . . .
C(14) C 0.3663 -0.0149 1.2672 0.2783 Uani 1.00 d . . .
C(15) C 0.2877 0.1245 1.2790 0.1431 Uani 1.00 d . . .
C(16) C 0.3068 0.3266 1.0657 0.0981 Uani 1.00 d . . .
C(17) C 0.3845 0.3498 1.1239 0.2706 Uani 1.00 d . . .
C(18) C 0.2435 0.3743 1.0870 0.1542 Uani 1.00 d . . .
C(19) C 0.3033 0.3691 0.9921 0.1443 Uani 1.00 d . . .
C(20) C 0.1406 0.3406 0.7553 0.0562 Uani 1.00 d . . .
C(21) C 0.1851 0.4229 0.7851 0.0694 Uani 1.00 d . . .
C(22) C 0.1511 0.5126 0.7702 0.0868 Uani 1.00 d . . .
C(23) C 0.0725 0.5246 0.7254 0.0836 Uani 1.00 d . . .
C(24) C 0.0278 0.4423 0.6962 0.0721 Uani 1.00 d . . .
C(25) C 0.0634 0.3510 0.7143 0.0617 Uani 1.00 d . . .
C(26) C 0.1430 0.1468 0.7086 0.0491 Uani 1.00 d . . .
C(27) C 0.1268 0.1804 0.6350 0.0701 Uani 1.00 d . . .
C(28) C 0.0964 0.1173 0.5746 0.0805 Uani 1.00 d . . .
C(29) C 0.0834 0.0265 0.5881 0.0933 Uani 1.00 d . . .
C(30) C 0.0998 -0.0104 0.6589 0.0884 Uani 1.00 d . . .
C(31) C 0.1311 0.0523 0.7195 0.0627 Uani 1.00 d . . .
C(32) C 0.0250 0.2816 0.8771 0.2037 Uani 1.00 d . . .
C(33) C 0.0090 0.0853 0.8211 0.1894 Uani 1.00 d . . .
C(34) C 0.0953 0.1224 0.9846 0.1201 Uani 1.00 d . . .
C(35) C -0.0405 -0.1848 0.7113 0.3030 Uani 1.00 d . . .
C(36) C -0.3755 -0.1724 0.4340 0.2731 Uani 1.00 d . . .
H(1) H 0.3027 -0.0472 1.1130 0.0864 Uiso 1.00 calc . . .
H(2) H 0.2978 0.2231 1.1749 0.0878 Uiso 1.00 calc . . .
H(3) H 0.4270 0.0154 0.9842 0.5289 Uiso 1.00 calc . . .
H(4) H 0.3805 -0.0376 0.9108 0.5289 Uiso 1.00 calc . . .
H(5) H 0.3571 0.0653 0.9234 0.5289 Uiso 1.00 calc . . .
H(6) H 0.2158 -0.0060 0.8904 0.4442 Uiso 1.00 calc . . .
H(7) H 0.2503 -0.1060 0.8865 0.4442 Uiso 1.00 calc . . .
H(8) H 0.2049 -0.0871 0.9409 0.4442 Uiso 1.00 calc . . .
H(9) H 0.3700 -0.1599 0.9890 0.1268 Uiso 1.00 calc . . .
H(10) H 0.3137 -0.1518 1.0347 0.1268 Uiso 1.00 calc . . .
H(11) H 0.3976 -0.1064 1.0646 0.1268 Uiso 1.00 calc . . .
H(12) H 0.1675 0.0379 1.1757 0.4053 Uiso 1.00 calc . . .
H(13) H 0.2112 -0.0562 1.1731 0.4053 Uiso 1.00 calc . . .
H(14) H 0.1989 -0.0255 1.2463 0.4053 Uiso 1.00 calc . . .
H(15) H 0.3600 -0.0716 1.2334 0.2757 Uiso 1.00 calc . . .
H(16) H 0.3600 -0.0424 1.3117 0.2757 Uiso 1.00 calc . . .
H(17) H 0.4105 0.0141 1.2746 0.2757 Uiso 1.00 calc . . .
H(18) H 0.2928 0.0963 1.3255 0.1624 Uiso 1.00 calc . . .
H(19) H 0.3338 0.1637 1.2858 0.1624 Uiso 1.00 calc . . .
H(20) H 0.2419 0.1596 1.2599 0.1624 Uiso 1.00 calc . . .
H(21) H 0.4247 0.3175 1.1086 0.4172 Uiso 1.00 calc . . .
H(22) H 0.3863 0.3314 1.1692 0.4172 Uiso 1.00 calc . . .
H(23) H 0.3930 0.4165 1.1202 0.4172 Uiso 1.00 calc . . .
H(24) H 0.2413 0.3461 1.1328 0.2028 Uiso 1.00 calc . . .
H(25) H 0.2550 0.4397 1.0963 0.2028 Uiso 1.00 calc . . .
H(26) H 0.1932 0.3665 1.0496 0.2028 Uiso 1.00 calc . . .
H(27) H 0.3141 0.4356 0.9974 0.1497 Uiso 1.00 calc . . .
H(28) H 0.2504 0.3615 0.9556 0.1497 Uiso 1.00 calc . . .
H(29) H 0.3397 0.3393 0.9735 0.1497 Uiso 1.00 calc . . .
H(30) H 0.2395 0.4181 0.8163 0.0813 Uiso 1.00 calc . . .
H(31) H 0.1829 0.5681 0.7907 0.1062 Uiso 1.00 calc . . .
H(32) H 0.0504 0.5860 0.7154 0.1012 Uiso 1.00 calc . . .
H(33) H -0.0250 0.4480 0.6635 0.0879 Uiso 1.00 calc . . .
H(34) H 0.0315 0.2962 0.6960 0.0726 Uiso 1.00 calc . . .
H(35) H 0.1366 0.2441 0.6260 0.0851 Uiso 1.00 calc . . .
H(36) H 0.0859 0.1385 0.5242 0.0965 Uiso 1.00 calc . . .
H(37) H 0.0600 -0.0145 0.5478 0.1119 Uiso 1.00 calc . . .
H(38) H 0.0926 -0.0751 0.6659 0.1072 Uiso 1.00 calc . . .
H(39) H 0.1440 0.0284 0.7685 0.0743 Uiso 1.00 calc . . .
H(40) H 0.0589 0.3299 0.9103 0.2398 Uiso 1.00 calc . . .
H(41) H 0.0137 0.3039 0.8274 0.2398 Uiso 1.00 calc . . .
H(42) H -0.0227 0.2793 0.8879 0.2398 Uiso 1.00 calc . . .
H(43) H 0.0012 0.1131 0.7722 0.2415 Uiso 1.00 calc . . .
H(44) H -0.0412 0.0845 0.8274 0.2415 Uiso 1.00 calc . . .
H(45) H 0.0315 0.0269 0.8250 0.2415 Uiso 1.00 calc . . .
H(46) H 0.0459 0.1137 0.9930 0.1507 Uiso 1.00 calc . . .
H(47) H 0.1198 0.0606 0.9885 0.1507 Uiso 1.00 calc . . .
H(48) H 0.1283 0.1628 1.0204 0.1507 Uiso 1.00 calc . . .
H(49) H -0.0038 -0.1483 0.7287 0.3842 Uiso 1.00 calc . . .
H(50) H -0.0259 -0.2479 0.6929 0.3842 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl(1) 2.358(4) . . yes
Pd Cl(2) 2.339(4) . . yes
Pd P(1) 2.207(4) . . yes
Pd P(2) 2.255(4) . . yes
Cl(3) C(35) 1.77(5) . . yes
Cl(4) C(35) 1.68(7) . . yes
Cl(5) C(36) 1.98(7) . . yes
Cl(6) Cl(7) 1.44(7) . . yes
Cl(6) Cl(8) 2.11(5) . . yes
Cl(6) C(36) 1.63(6) . . yes
Cl(7) C(36) 2.0(1) . . yes
Cl(8) C(36) 1.51(5) . . yes
P(1) C(1) 1.68(1) . . yes
P(1) C(2) 1.82(1) . . yes
P(2) C(1) 1.83(1) . . yes
P(2) C(20) 1.81(2) . . yes
P(2) C(26) 1.77(1) . . yes
Si C(1) 1.89(2) . . yes
Si C(32) 1.81(3) . . yes
Si C(33) 1.88(2) . . yes
Si C(34) 1.79(2) . . yes
C(2) C(3) 1.46(3) . . yes
C(2) C(7) 1.44(2) . . yes
C(3) C(4) 1.38(2) . . yes
C(3) C(8) 1.52(3) . . yes
C(4) C(5) 1.40(2) . . yes
C(5) C(6) 1.38(3) . . yes
C(5) C(12) 1.56(2) . . yes
C(6) C(7) 1.38(2) . . yes
C(7) C(16) 1.57(3) . . yes
C(8) C(9) 1.40(7) . . yes
C(8) C(10) 1.63(9) . . yes
C(8) C(11) 1.49(3) . . yes
C(12) C(13) 1.51(3) . . yes
C(12) C(14) 1.63(4) . . yes
C(12) C(15) 1.44(4) . . yes
C(16) C(17) 1.49(3) . . yes
C(16) C(18) 1.49(3) . . yes
C(16) C(19) 1.51(3) . . yes
C(20) C(21) 1.41(2) . . yes
C(20) C(25) 1.34(2) . . yes
C(21) C(22) 1.39(2) . . yes
C(22) C(23) 1.38(3) . . yes
C(23) C(24) 1.41(3) . . yes
C(24) C(25) 1.43(2) . . yes
C(26) C(27) 1.42(2) . . yes
C(26) C(31) 1.38(2) . . yes
C(27) C(28) 1.41(2) . . yes
C(28) C(29) 1.34(3) . . yes
C(29) C(30) 1.38(3) . . yes
C(30) C(31) 1.41(2) . . yes
