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#$Date: 2018-08-20 02:35:09 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060972.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_4060972
loop_
_publ_author_name
'Canty, Allan J.'
'Denney, Melanie C.'
'van Koten, Gerard'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Carbon--Oxygen Bond Formation at Metal(IV) Centers: Reactivity of
 Palladium(II) and Platinum(II) Complexes of the
 [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward
 Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II)
 and M(IV) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5432
_journal_page_last               5439
_journal_paper_doi               10.1021/om040061w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C19 H24 N2 O2 Pd1'
_chemical_formula_sum            'C19 H24 N2 O2 Pd'
_chemical_formula_weight         418.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                110.9560(10)
_cell_angle_beta                 102.3670(10)
_cell_angle_gamma                98.6240(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9377(5)
_cell_length_b                   9.9806(6)
_cell_length_c                   11.1160(6)
_cell_measurement_temperature    150(2)
_cell_volume                     876.17(9)
_exptl_crystal_density_diffrn    1.588
_cod_original_formula_sum        'C19 H24 N2 O2 Pd1'
_cod_database_code               4060972
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd .492370(14) .291442(13) .261969(12) .01535(4) Uani ? ? 1.00000 ? ?
C1 .55914(17) .11346(15) .22859(14) .0148(4) Uani ? ? 1.00000 ? ?
C2 .66643(18) .08404(16) .15267(15) .0158(4) Uani ? ? 1.00000 ? ?
C2' .70479(18) .19946(17) .09787(15) .0168(4) Uani ? ? 1.00000 ? ?
N21 .68082(16) .34348(14) .18840(13) .0163(4) Uani ? ? 1.00000 ? ?
C211 .6507(2) .43817(19) .11351(19) .0234(5) Uani ? ? 1.00000 ? ?
C212 .8268(2) .4223(2) .30285(17) .0228(5) Uani ? ? 1.00000 ? ?
C3 .71484(19) -.04692(18) .12708(17) .0195(5) Uani ? ? 1.00000 ? ?
C4 .6559(2) -.14665(18) .17859(18) .0217(5) Uani ? ? 1.00000 ? ?
C5 .5503(2) -.11683(18) .25549(17) .0207(5) Uani ? ? 1.00000 ? ?
C6 .50241(19) .01475(17) .28120(16) .0178(4) Uani ? ? 1.00000 ? ?
C6' .3957(2) .0697(2) .36570(17) .0212(5) Uani ? ? 1.00000 ? ?
N61 .32525(16) .18078(15) .32411(14) .0185(4) Uani ? ? 1.00000 ? ?
C611 .1828(2) .1013(2) .20666(18) .0228(5) Uani ? ? 1.00000 ? ?
C612 .2780(2) .2809(2) .43703(19) .0265(6) Uani ? ? 1.00000 ? ?
O11 .41241(14) .49056(14) .30615(13) .0220(4) Uani ? ? 1.00000 ? ?
O12 .2396(2) .39708(17) .10013(14) .0341(5) Uani ? ? 1.00000 ? ?
C10 .2935(2) .48999(18) .21807(16) .0195(5) Uani ? ? 1.00000 ? ?
C11 .21010(18) .61107(17) .26754(15) .0167(4) Uani ? ? 1.00000 ? ?
C12 .22631(18) .68514(18) .40468(16) .0181(5) Uani ? ? 1.00000 ? ?
C13 .1371(2) .78652(18) .44656(17) .0208(5) Uani ? ? 1.00000 ? ?
C14 .0322(2) .81568(19) .35254(18) .0216(5) Uani ? ? 1.00000 ? ?
C15 .0188(2) .74512(19) .21606(18) .0209(5) Uani ? ? 1.00000 ? ?
C16 .10748(19) .64404(18) .17422(16) .0189(5) Uani ? ? 1.00000 ? ?
H2'a .63680 .16825 .00934 .01600 Uiso ? ? 1.00000 ? ?
H2'b .81161 .21256 .09588 .02000 Uiso ? ? 1.00000 ? ?
H211a .63575 .52848 .17148 .02900 Uiso ? ? 1.00000 ? ?
H211b .55839 .38803 .03909 .02600 Uiso ? ? 1.00000 ? ?
H211c .73850 .45870 .08194 .02600 Uiso ? ? 1.00000 ? ?
H212a .81298 .51339 .36073 .03100 Uiso ? ? 1.00000 ? ?
H212b .91335 .44153 .26965 .02200 Uiso ? ? 1.00000 ? ?
H212c .84698 .36268 .35164 .03100 Uiso ? ? 1.00000 ? ?
H3 .78696 -.06868 .07544 .03200 Uiso ? ? 1.00000 ? ?
H4 .68855 -.23636 .16078 .02800 Uiso ? ? 1.00000 ? ?
H5 .51177 -.18538 .28962 .02200 Uiso ? ? 1.00000 ? ?
H6'a .45572 .11643 .45841 .02700 Uiso ? ? 1.00000 ? ?
H6'b .31397 -.01078 .35310 .02100 Uiso ? ? 1.00000 ? ?
H611a .13854 .17108 .18055 .02200 Uiso ? ? 1.00000 ? ?
H611b .10713 .04567 .23027 .02300 Uiso ? ? 1.00000 ? ?
H611c .21135 .03643 .13388 .02100 Uiso ? ? 1.00000 ? ?
H612a .23379 .35043 .41086 .02100 Uiso ? ? 1.00000 ? ?
H612b .36820 .33168 .51320 .02800 Uiso ? ? 1.00000 ? ?
H612c .20170 .22397 .45920 .03500 Uiso ? ? 1.00000 ? ?
H12 .29844 .66634 .46939 .03200 Uiso ? ? 1.00000 ? ?
H13 .14792 .83589 .53974 .03400 Uiso ? ? 1.00000 ? ?
H14 -.03005 .88347 .38115 .02600 Uiso ? ? 1.00000 ? ?
H15 -.05109 .76622 .15184 .01500 Uiso ? ? 1.00000 ? ?
H16 .09839 .59680 .08112 .02700 Uiso ? ? 1.00000 ? ?
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 C1 . . 1.8949(16) ?
Pd N21 . . 2.0992(16) ?
Pd N61 . . 2.1026(16) ?
Pd O11 . . 2.1400(14) ?
C1 C2 . . 1.404(2) ?
C1 C6 . . 1.400(3) ?
C2 C2' . . 1.513(3) ?
C2 C3 . . 1.390(2) ?
C2' N21 . . 1.508(2) ?
C2' H2'a . . .9500 ?
C2' H2'b . . .9501 ?
N21 C211 . . 1.484(3) ?
N21 C212 . . 1.4851(18) ?
C211 H211a . . .9502 ?
C211 H211b . . .9503 ?
C211 H211c . . .950 ?
C212 H212a . . .9512 ?
C212 H212b . . .948 ?
C212 H212c . . .950 ?
C3 C4 . . 1.406(3) ?
C3 H3 . . .951 ?
C4 C5 . . 1.399(3) ?
C4 H4 . . .9499 ?
C5 C6 . . 1.394(3) ?
C5 H5 . . .950 ?
C6 C6' . . 1.505(3) ?
C6' N61 . . 1.513(3) ?
C6' H6'a . . .9548 ?
C6' H6'b . . .9481 ?
N61 C611 . . 1.4828(18) ?
N61 C612 . . 1.486(2) ?
C611 H611a . . .951 ?
C611 H611b . . .950 ?
C611 H611c . . .9497 ?
C612 H612a . . .949 ?
C612 H612b . . .9494 ?
C612 H612c . . .952 ?
O11 C10 . . 1.279(2) ?
O12 C10 . . 1.2397(19) ?
C10 C11 . . 1.513(2) ?
C11 C12 . . 1.400(2) ?
C11 C16 . . 1.397(3) ?
C12 C13 . . 1.393(3) ?
C12 H12 . . .9499 ?
C13 C14 . . 1.391(3) ?
C13 H13 . . .9502 ?
C14 C15 . . 1.394(3) ?
C14 H14 . . .9504 ?
C15 C16 . . 1.387(3) ?
C15 H15 . . .949 ?
C16 H16 . . .9505 ?
