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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/4/06/09/4060973.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_4060973
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 Pt1'
_chemical_formula_sum            'C19 H24 N2 O2 Pt'
_chemical_formula_weight         507.49
_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                110.808(2)
_cell_angle_beta                 102.223(2)
_cell_angle_gamma                98.923(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9088(8)
_cell_length_b                   10.0224(8)
_cell_length_c                   11.1315(9)
_cell_measurement_temperature    150(2)
_cell_volume                     878.69(13)
_exptl_crystal_density_diffrn    1.918
_cod_original_formula_sum        'C19 H24 N2 O2 Pt1'
_cod_database_code               4060973
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
Pt .491489(9) .290497(8) .260641(8) .01390(3) Uani ? ? 1.00000 ? ?
C1 .5611(3) .1140(2) .2296(2) .0156(6) Uani ? ? 1.00000 ? ?
C2 .6680(3) .0854(2) .1536(2) .0155(6) Uani ? ? 1.00000 ? ?
C2' .7038(3) .1997(2) .0975(2) .0173(6) Uani ? ? 1.00000 ? ?
N21 .6777(2) .3443(2) .1871(2) .0159(5) Uani ? ? 1.00000 ? ?
C211 .6473(3) .4360(3) .1095(3) .0231(8) Uani ? ? 1.00000 ? ?
C212 .8256(3) .4251(3) .3002(3) .0224(7) Uani ? ? 1.00000 ? ?
C3 .7169(3) -.0451(3) .1292(3) .0198(7) Uani ? ? 1.00000 ? ?
C4 .6584(3) -.1427(3) .1818(3) .0226(7) Uani ? ? 1.00000 ? ?
C5 .5499(3) -.1150(3) .2575(3) .0209(7) Uani ? ? 1.00000 ? ?
C6 .5024(3) .0164(2) .2829(2) .0174(6) Uani ? ? 1.00000 ? ?
C6' .3958(3) .0731(3) .3670(2) .0218(7) Uani ? ? 1.00000 ? ?
N61 .3256(2) .1841(2) .3247(2) .0188(6) Uani ? ? 1.00000 ? ?
C611 .1801(3) .1041(3) .2094(3) .0240(7) Uani ? ? 1.00000 ? ?
C612 .2810(3) .2840(3) .4389(3) .0279(8) Uani ? ? 1.00000 ? ?
O11 .4079(2) .4867(2) .30068(19) .0217(5) Uani ? ? 1.00000 ? ?
O12 .2333(3) .3974(3) .0966(2) .0378(8) Uani ? ? 1.00000 ? ?
C10 .2893(3) .4884(3) .2144(2) .0195(7) Uani ? ? 1.00000 ? ?
C11 .2088(3) .6104(2) .2659(2) .0165(6) Uani ? ? 1.00000 ? ?
C12 .2259(3) .6822(3) .4033(2) .0179(6) Uani ? ? 1.00000 ? ?
C13 .1382(3) .7848(3) .4476(2) .0201(7) Uani ? ? 1.00000 ? ?
C14 .0345(3) .8161(3) .3550(3) .0219(7) Uani ? ? 1.00000 ? ?
C15 .0195(3) .7477(3) .2184(3) .0207(7) Uani ? ? 1.00000 ? ?
C16 .1063(3) .6454(3) .1746(2) .0192(6) Uani ? ? 1.00000 ? ?
H2'a .63212 .16675 .00639 .02002 Uiso ? ? 1.00000 ? ?
H2'b .81599 .21609 .09543 .02637 Uiso ? ? 1.00000 ? ?
H211a .63384 .52848 .16701 .03255 Uiso ? ? 1.00000 ? ?
H211b .54937 .38167 .02978 .03076 Uiso ? ? 1.00000 ? ?
H211c .73755 .45741 .07598 .03422 Uiso ? ? 1.00000 ? ?
H212a .81205 .51759 .36030 .03612 Uiso ? ? 1.00000 ? ?
H212b .91423 .44550 .26648 .03515 Uiso ? ? 1.00000 ? ?
H212c .85054 .36705 .35252 .02945 Uiso ? ? 1.00000 ? ?
H3 .78965 -.06743 .07490 .02422 Uiso ? ? 1.00000 ? ?
H4 .69018 -.23325 .16368 .02944 Uiso ? ? 1.00000 ? ?
H5 .51086 -.18465 .29158 .02573 Uiso ? ? 1.00000 ? ?
H6'a .45911 .12253 .46116 .02975 Uiso ? ? 1.00000 ? ?
H6'b .30996 -.00733 .35587 .03211 Uiso ? ? 1.00000 ? ?
H611a .13295 .17482 .17707 .03723 Uiso ? ? 1.00000 ? ?
H611b .10044 .05028 .23650 .03717 Uiso ? ? 1.00000 ? ?
H611c .20427 .03585 .13371 .03522 Uiso ? ? 1.00000 ? ?
H612a .23256 .35429 .41163 .04782 Uiso ? ? 1.00000 ? ?
H612b .37541 .33705 .51613 .03717 Uiso ? ? 1.00000 ? ?
H612c .20266 .22624 .46487 .04012 Uiso ? ? 1.00000 ? ?
H12 .29712 .66044 .46582 .02175 Uiso ? ? 1.00000 ? ?
H13 .14820 .83232 .54033 .02616 Uiso ? ? 1.00000 ? ?
H14 -.02463 .88672 .38675 .03110 Uiso ? ? 1.00000 ? ?
H15 -.05128 .77050 .15428 .02362 Uiso ? ? 1.00000 ? ?
H16 .09529 .59757 .08009 .02404 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
Pt C1 . . 1.906(2) ?
Pt N21 . . 2.080(2) ?
Pt N61 . . 2.080(2) ?
Pt O11 . . 2.143(2) ?
C1 C2 . . 1.399(4) ?
C1 C6 . . 1.403(4) ?
C2 C2' . . 1.512(4) ?
C2 C3 . . 1.396(4) ?
C2' N21 . . 1.525(3) ?
C2' H2'a . . .983 ?
C2' H2'b . . .994 ?
N21 C211 . . 1.485(4) ?
N21 C212 . . 1.490(3) ?
C211 H211a . . .964 ?
C211 H211b . . 1.013 ?
C211 H211c . . .981 ?
C212 H212a . . .974 ?
C212 H212b . . .968 ?
C212 H212c . . .976 ?
C3 C4 . . 1.396(4) ?
C3 H3 . . .975 ?
C4 C5 . . 1.409(4) ?
C4 H4 . . .958 ?
C5 C6 . . 1.398(4) ?
C5 H5 . . .960 ?
C6 C6' . . 1.505(4) ?
C6' N61 . . 1.520(4) ?
C6' H6'a . . .978 ?
C6' H6'b . . .974 ?
N61 C611 . . 1.488(3) ?
N61 C612 . . 1.487(4) ?
C611 H611a . . 1.008 ?
C611 H611b . . .986 ?
C611 H611c . . .968 ?
C612 H612a . . .982 ?
C612 H612b . . .980 ?
C612 H612c . . .992 ?
O11 C10 . . 1.275(3) ?
O12 C10 . . 1.238(3) ?
C10 C11 . . 1.511(4) ?
C11 C12 . . 1.402(3) ?
C11 C16 . . 1.396(4) ?
C12 C13 . . 1.401(4) ?
C12 H12 . . .948 ?
C13 C14 . . 1.389(4) ?
C13 H13 . . .948 ?
C14 C15 . . 1.395(4) ?
C14 H14 . . .959 ?
C15 C16 . . 1.391(4) ?
C15 H15 . . .964 ?
C16 H16 . . .965 ?
