#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006332.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_2006332
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  866
_journal_page_last  868
_publ_section_title
;
Di-\m-bromo-bis{[(2,4,6-tris-tert-butylphenyl)phosphanediylmethyl-P]phenyl}-
dipalladium
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall -P_2ybc
loop_
_publ_author_name
 'Chentit, Mostafa'
 'Geoffroy, Michel'
 "Bernardinelli, G\'erald"
_chemical_formula_moiety  'C50 H68 P2 Br2 Pd2'
_chemical_formula_sum  'C50 H68 P2 Br2 Pd2'
_chemical_formula_structural  '(Pd_Br_C25_H34_P)2'
_chemical_formula_analytical  'C50 H68 P2 Br2 Pd2'
_chemical_formula_iupac  '[Pd2 Br2 (C25 H34 P)2]'
_chemical_formula_weight  1103.6
_chemical_melting_point  522
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 +x,+y,+z
 -x,1/2+y,1/2-z
 -x,-y,-z
 +x,1/2-y,1/2+z
_cell_length_a  14.1560(10)
_cell_length_b  19.536(3)
_cell_length_c  9.2244(4)
_cell_angle_alpha  90.00000
_cell_angle_beta  105.010(3)
_cell_angle_gamma  90.00000
_cell_volume  2464.0(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.488
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .043
_refine_ls_wR_factor_obs  .034
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 Pd .51883(4) .57495(3) .63214(7) .0297(3) Uani ? ?
 Br .39103(6) .53446(5) .40613(10) .0431(5) Uani ? ?
 P .63187(14) .61957(11) .8212(3) .0384(12) Uani ? ?
 C1 .4986(6) .7135(5) .7614(10) .041(5) Uani ? ?
 C2 .4499(5) .6632(4) .6606(8) .032(5) Uani ? ?
 C3 .3573(7) .6801(5) .5754(11) .052(6) Uani ? ?
 C4 .3146(7) .7416(6) .5878(12) .071(7) Uani ? ?
 C5 .3625(7) .7906(5) .6829(13) .071(7) Uani ? ?
 C6 .4538(7) .7762(6) .7691(12) .060(7) Uani ? ?
 C7 .5946(6) .6971(5) .8537(9) .047(6) Uani ? ?
 C8 .7575(5) .6036(4) .9245(8) .028(5) Uani ? ?
 C9 .8353(6) .6346(4) .8782(9) .030(5) Uani ? ?
 C10 .9267(6) .6335(4) .9792(10) .036(5) Uani ? ?
 C11 .9484(6) .6029(4) 1.1173(9) .034(5) Uani ? ?
 C12 .8718(6) .5699(5) 1.1561(8) .036(5) Uani ? ?
 C13 .7762(5) .5680(4) 1.0667(8) .031(5) Uani ? ?
 C14 .8276(6) .6681(4) .7241(9) .038(5) Uani ? ?
 C15 .8023(6) .7449(5) .7292(10) .059(6) Uani ? ?
 C16 .7556(7) .6342(5) .5932(9) .065(6) Uani ? ?
 C17 .9262(7) .6656(5) .6865(10) .075(7) Uani ? ?
 C18 1.0520(6) .6026(5) 1.2207(11) .047(6) Uani ? ?
 C19 1.0613(9) .5851(14) 1.3664(15) .29(2) Uani ? ?
 C20 1.1126(9) .5587(10) 1.171(2) .256(17) Uani ? ?
 C21 1.1011(9) .6653(7) 1.2313(19) .190(13) Uani ? ?
 C22 .7003(6) .5283(5) 1.1265(9) .044(5) Uani ? ?
 C23 .6391(6) .4793(5) 1.0070(10) .058(6) Uani ? ?
 C24 .6317(6) .5778(5) 1.1793(10) .067(6) Uani ? ?
 C25 .7479(7) .4825(6) 1.2592(10) .076(7) Uani ? ?
 H3 .329(6) .655(4) .510(8) .05000 Uiso ? ?
 H4 .258(5) .753(4) .519(8) .05000 Uiso ? ?
 H5 .339(5) .837(4) .689(8) .05000 Uiso ? ?
 H6 .490(6) .800(4) .819(9) .05000 Uiso ? ?
 H7 .632(5) .732(4) .932(8) .05000 Uiso ? ?
 H10 .986(5) .647(4) .959(8) .05000 Uiso ? ?
 H12 .875(5) .546(4) 1.236(8) .05000 Uiso ? ?
 H151 .73222 .74934 .75656 .05000 Uiso ? ?
 H152 .85891 .76996 .81484 .05000 Uiso ? ?
 H153 .79752 .76801 .62049 .05000 Uiso ? ?
 H161 .77860 .58159 .58711 .05000 Uiso ? ?
 H162 .68422 .63658 .61360 .05000 Uiso ? ?
 H163 .75173 .65842 .48412 .05000 Uiso ? ?
 H171 .98071 .69321 .77304 .05000 Uiso ? ?
 H172 .94946 .61258 .68361 .05000 Uiso ? ?
 H173 .92202 .68943 .57803 .05000 Uiso ? ?
 H191 1.01832 .61548 1.41344 .05000 Uiso ? ?
 H192 1.03381 .52953 1.35988 .05000 Uiso ? ?
 H193 1.13621 .58116 1.43731 .05000 Uiso ? ?
 H201 1.08305 .50671 1.16756 .05000 Uiso ? ?
 H202 1.11659 .57391 1.06043 .05000 Uiso ? ?
 H203 1.18691 .55796 1.24604 .05000 Uiso ? ?
 H211 1.10552 .67880 1.12019 .05000 Uiso ? ?
 H212 1.05846 .70193 1.27460 .05000 Uiso ? ?
 H213 1.17487 .66362 1.30580 .05000 Uiso ? ?
 H231 .60117 .50893 .91052 .05000 Uiso ? ?
 H232 .68858 .44292 .97532 .05000 Uiso ? ?
 H233 .58603 .45112 1.05123 .05000 Uiso ? ?
 H241 .67493 .61014 1.26885 .05000 Uiso ? ?
 H242 .59339 .60936 1.08604 .05000 Uiso ? ?
 H243 .57821 .54949 1.22325 .05000 Uiso ? ?
 H251 .79516 .44697 1.22392 .05000 Uiso ? ?
 H252 .79034 .51578 1.34826 .05000 Uiso ? ?
 H253 .69379 .45540 1.30197 .05000 Uiso ? ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Pd .0268(4) .0270(4) .0293(4) .0016(3) -.0037(3) -.0056(4)
 Br .0379(6) .0362(6) .0432(6) .0083(5) -.0108(5) -.0116(5)
 P .0290(12) .0396(14) .0384(14) .0024(11) -.0060(11) -.0089(12)
 C1 .034(5) .040(6) .046(6) .010(5) .005(5) -.011(5)
 C2 .035(5) .033(6) .030(5) .006(5) .010(5) -.006(5)
 C3 .040(6) .051(7) .055(7) .019(6) -.006(5) -.010(6)
 C4 .049(7) .061(8) .086(9) .030(7) -.013(6) -.016(7)
 C5 .062(7) .040(7) .097(9) .028(6) -.005(7) -.021(7)
 C6 .058(8) .054(8) .064(8) .007(6) .007(6) -.025(6)
 C7 .038(6) .050(6) .045(6)  .000(5) -.003(5) -.025(5)
 C8 .026(5) .027(5) .027(5) .000(4) -.002(4) -.011(4)
 C9 .035(5) .021(5) .030(5) .001(4) .002(5) -.001(4)
 C10 .032(6) .037(6) .041(6) -.004(5) .012(5) -.001(5)
 C11 .028(5) .036(5) .032(6) .005(5) .001(5) -.005(5)
 C12 .037(5) .045(6) .023(5) .009(5) .001(5) .005(5)
 C13 .029(5) .033(5) .028(5)  .000(4) .003(4) -.010(5)
 C14 .044(6) .035(6) .033(6) -.004(5) .006(5) .002(5)
 C15 .079(7) .044(6) .050(7) -.006(6) .010(6) .009(6)
 C16 .096(8) .069(8) .028(6) -.025(6) .014(6) -.002(6)
 C17 .097(8) .087(9) .051(7) .003(7) .038(6) .023(7)
 C18 .020(5) .057(7) .054(7) .001(5) -.009(5) -.002(6)
 C19 .044(8) .70(5) .086(11) -.087(16) -.031(8) .12(2)
 C20 .097(11) .28(3) .30(3) .119(13) -.123(13) -.217(19)
 C21 .101(11) .133(13) .246(19) -.049(10) -.116(12) .060(14)
 C22 .032(5) .058(7) .040(6) -.010(5) .008(5) .006(5)
 C23 .062(6) .060(7) .052(7) -.030(6) .015(5) .002(6)
 C24 .061(6) .090(8) .055(7) -.028(6) .027(6) -.012(7)
 C25 .069(7) .097(9) .063(7) -.029(7) .017(6) .031(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Pd Br . . 2.5082(9) yes
 Pd P . . 2.217(2) yes
 Pd C2 . . 2.031(8) yes
 Pd Br . 3_666 2.5602(11) yes
 P C7 . . 1.657(9) yes
 P C8 . . 1.814(7) yes
 C1 C2 . . 1.404(11) yes
 C1 C6 . . 1.390(13) ?
 C1 C7 . . 1.441(10) yes
 C2 C3 . . 1.383(10) ?
 C3 C4 . . 1.364(14) ?
 C3 H3 . . .81(7) ?
 C4 C5 . . 1.354(14) ?
 C4 H4 . . .91(6) ?
 C5 C6 . . 1.360(13) ?
 C5 H5 . . .97(7) ?
 C6 H6 . . .75(7) ?
 C7 H7 . . 1.04(6) ?
 C8 C9 . . 1.416(11) ?
 C8 C13 . . 1.448(11) ?
 C9 C10 . . 1.384(10) ?
 C9 C14 . . 1.543(11) ?
 C10 C11 . . 1.369(12) ?
 C10 H10 . . .94(7) ?
 C11 C12 . . 1.386(12) ?
 C11 C18 . . 1.529(10) ?
 C12 C13 . . 1.390(10) ?
 C12 H12 . . .86(7) ?
 C13 C22 . . 1.538(12) ?
 C14 C15 . . 1.547(12) ?
 C14 C16 . . 1.515(11) ?
 C14 C17 . . 1.524(14) ?
 C15 H151 . . 1.089(9) ?
 C15 H152 . . 1.086(8) ?
 C15 H153 . . 1.086(9) ?
 C16 H161 . . 1.084(9) ?
 C16 H162 . . 1.076(10) ?
 C16 H163 . . 1.100(9) ?
 C17 H171 . . 1.098(9) ?
 C17 H172 . . 1.088(10) ?
 C17 H173 . . 1.092(10) ?
 C18 C19 . . 1.360(18) ?
 C18 C20 . . 1.37(2) ?
 C18 C21 . . 1.399(17) ?
 C19 H191 . . 1.02(2) ?
 C19 H192 . . 1.15(3) ?
 C19 H193 . . 1.095(11) ?
 C20 H201 . . 1.095(18) ?
 C20 H202 . . 1.077(19) ?
 C20 H203 . . 1.100(13) ?
 C21 H211 . . 1.075(18) ?
 C21 H212 . . 1.078(15) ?
 C21 H213 . . 1.091(12) ?
 C22 C23 . . 1.545(11) ?
 C22 C24 . . 1.535(13) ?
 C22 C25 . . 1.527(12) ?
 C23 H231 . . 1.080(8) ?
 C23 H232 . . 1.090(9) ?
 C23 H233 . . 1.093(10) ?
 C24 H241 . . 1.092(9) ?
 C24 H242 . . 1.082(9) ?
 C24 H243 . . 1.098(10) ?
 C25 H251 . . 1.071(11) ?
 C25 H252 . . 1.097(9) ?
 C25 H253 . . 1.086(11) ?