#------------------------------------------------------------------------------
#$Date: 2018-08-20 02:35:09 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060975.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_4060975
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         'C33 H36 N2 O4 Pt1, C3 H6 O'
_chemical_formula_sum            'C36 H42 N2 O5 Pt'
_chemical_formula_weight         777.82
_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                100.580(2)
_cell_angle_beta                 114.7720(10)
_cell_angle_gamma                104.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8427(8)
_cell_length_b                   12.6435(8)
_cell_length_c                   12.8944(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1607.80(18)
_exptl_crystal_density_diffrn    1.607
_cod_original_formula_sum        'C36 H42 N2 O5 Pt1'
_cod_database_code               4060975
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 .616850(10) .330480(10) .242320(10) .01938(4) Uani ? ? 1.00000 ? ?
C01 .4654(3) .3901(3) .2165(3) .0234(10) Uani ? ? 1.00000 ? ?
C02 .4734(3) .5043(3) .2319(3) .0241(10) Uani ? ? 1.00000 ? ?
C03 .3628(3) .5357(3) .2128(3) .0257(11) Uani ? ? 1.00000 ? ?
C04 .2387(3) .4530(3) .1737(3) .0277(11) Uani ? ? 1.00000 ? ?
C041 .1186(4) .4859(4) .1549(4) .0366(14) Uani ? ? 1.00000 ? ?
C05 .2292(3) .3398(3) .1526(3) .0302(12) Uani ? ? 1.00000 ? ?
C06 .3383(4) .3074(3) .1740(3) .0281(11) Uani ? ? 1.00000 ? ?
C1 .7335(3) .4756(3) .2533(3) .0227(10) Uani ? ? 1.00000 ? ?
C2 .7528(3) .4788(3) .1547(3) .0267(11) Uani ? ? 1.00000 ? ?
C2' .6872(4) .3637(3) .0554(3) .0304(12) Uani ? ? 1.00000 ? ?
N21 .5637(3) .2909(3) .0560(3) .0261(9) Uani ? ? 1.00000 ? ?
C211 .5314(4) .1671(3) -.0045(3) .0335(13) Uani ? ? 1.00000 ? ?
C212 .4530(4) .3253(3) -.0180(3) .0309(12) Uani ? ? 1.00000 ? ?
C3 .8368(4) .5812(4) .1616(4) .0347(14) Uani ? ? 1.00000 ? ?
C4 .9012(4) .6745(4) .2678(4) .0382(15) Uani ? ? 1.00000 ? ?
C5 .8841(4) .6686(3) .3673(4) .0333(12) Uani ? ? 1.00000 ? ?
C6 .7976(3) .5669(3) .3595(3) .0253(10) Uani ? ? 1.00000 ? ?
C6' .7609(3) .5447(3) .4537(3) .0269(10) Uani ? ? 1.00000 ? ?
N61 .7093(3) .4155(3) .4321(2) .0233(9) Uani ? ? 1.00000 ? ?
C611 .8274(3) .3830(3) .4961(3) .0274(11) Uani ? ? 1.00000 ? ?
C612 .6211(4) .3914(3) .4859(3) .0313(12) Uani ? ? 1.00000 ? ?
O11 .4894(2) .1626(2) .2135(2) .0265(8) Uani ? ? 1.00000 ? ?
O12 .5916(3) .1330(3) .3915(3) .0404(10) Uani ? ? 1.00000 ? ?
C10 .5008(3) .1044(3) .2871(3) .0263(11) Uani ? ? 1.00000 ? ?
C11 .3836(3) -.0085(3) .2366(3) .0237(10) Uani ? ? 1.00000 ? ?
C12 .3768(4) -.0732(3) .3112(3) .0312(12) Uani ? ? 1.00000 ? ?
C13 .2688(5) -.1737(3) .2687(4) .0374(15) Uani ? ? 1.00000 ? ?
C14 .1693(4) -.2105(3) .1525(4) .0360(14) Uani ? ? 1.00000 ? ?
C15 .1745(4) -.1486(3) .0758(4) .0343(13) Uani ? ? 1.00000 ? ?
C16 .2816(3) -.0464(3) .1184(3) .0271(11) Uani ? ? 1.00000 ? ?
O21 .7478(2) .2392(2) .2541(2) .0263(8) Uani ? ? 1.00000 ? ?
O22 .9476(3) .3623(2) .3004(3) .0346(10) Uani ? ? 1.00000 ? ?
C20 .8668(3) .2648(3) .2704(3) .0247(10) Uani ? ? 1.00000 ? ?
C21 .9049(3) .1603(3) .2480(3) .0259(11) Uani ? ? 1.00000 ? ?
C22 .8203(4) .0513(3) .2234(4) .0320(12) Uani ? ? 1.00000 ? ?
C23 .8547(5) -.0445(4) .1971(4) .0433(16) Uani ? ? 1.00000 ? ?
C24 .9709(5) -.0303(4) .1892(4) .0434(16) Uani ? ? 1.00000 ? ?
C25 1.0548(4) .0776(4) .2147(4) .0396(16) Uani ? ? 1.00000 ? ?
C26 1.0247(4) .1733(4) .2465(4) .0333(13) Uani ? ? 1.00000 ? ?
C011 .3614(5) .1885(5) .5155(5) .0494(18) Uani ? ? 1.00000 ? ?
C012 .3114(5) .1349(4) .5872(4) .0434(16) Uani ? ? 1.00000 ? ?
O012 .3618(4) .1790(4) .6958(3) .0710(19) Uani ? ? 1.00000 ? ?
C013 .1992(6) .0177(6) .5200(5) .067(2) Uani ? ? 1.00000 ? ?
H02 .55694 .56257 .25726 .02900 Uiso ? ? 1.00000 ? ?
H03 .37197 .61506 .22664 .03200 Uiso ? ? 1.00000 ? ?
H041a .06119 .46818 .07083 .05600 Uiso ? ? 1.00000 ? ?
H041b .14688 .56641 .19411 .05600 Uiso ? ? 1.00000 ? ?
H041c .07074 .44394 .18739 .05600 Uiso ? ? 1.00000 ? ?
H05 .14376 .28122 .12230 .03700 Uiso ? ? 1.00000 ? ?
H06 .32777 .22768 .15989 .03500 Uiso ? ? 1.00000 ? ?
H2'a .74986 .32489 .06999 .03700 Uiso ? ? 1.00000 ? ?
H2'b .66384 .37586 -.02011 .03700 Uiso ? ? 1.00000 ? ?
H211a .45383 .12095 -.00583 .04800 Uiso ? ? 1.00000 ? ?
H211b .60386 .14443 .03753 .04800 Uiso ? ? 1.00000 ? ?
H211c .51468 .15515 -.08587 .04800 Uiso ? ? 1.00000 ? ?
H212a .37294 .28216 -.02181 .04600 Uiso ? ? 1.00000 ? ?
H212b .44107 .31149 -.09803 .04600 Uiso ? ? 1.00000 ? ?
H212c .47402 .40527 .01720 .04600 Uiso ? ? 1.00000 ? ?
H3 .84986 .58756 .09399 .04300 Uiso ? ? 1.00000 ? ?
H4 .95999 .74532 .27233 .04700 Uiso ? ? 1.00000 ? ?
H5 .93135 .73331 .43937 .04200 Uiso ? ? 1.00000 ? ?
H6'a .69333 .57498 .44929 .03300 Uiso ? ? 1.00000 ? ?
H6'b .83730 .58257 .53135 .03300 Uiso ? ? 1.00000 ? ?
H611a .79847 .30248 .48405 .04200 Uiso ? ? 1.00000 ? ?
H611b .87218 .42440 .58004 .04200 Uiso ? ? 1.00000 ? ?
H611c .88714 .40104 .46494 .04200 Uiso ? ? 1.00000 ? ?
H612a .58819 .31043 .47241 .04700 Uiso ? ? 1.00000 ? ?
H612b .54763 .41491 .44846 .04700 Uiso ? ? 1.00000 ? ?
H612c .66909 .43149 .56977 .04700 Uiso ? ? 1.00000 ? ?
H12 .44808 -.04843 .39295 .03800 Uiso ? ? 1.00000 ? ?
H13 .26302 -.21640 .32138 .04800 Uiso ? ? 1.00000 ? ?
H14 .09500 -.28069 .12252 .04400 Uiso ? ? 1.00000 ? ?
H15 .10487 -.17636 -.00655 .04200 Uiso ? ? 1.00000 ? ?
H16 .28616 -.00208 .06665 .03300 Uiso ? ? 1.00000 ? ?
H22 .73702 .04139 .22369 .04000 Uiso ? ? 1.00000 ? ?
H23 .79874 -.12026 .18636 .05300 Uiso ? ? 1.00000 ? ?
H24 .99045 -.09672 .16468 .05300 Uiso ? ? 1.00000 ? ?
H25 1.13525 .08734 .21087 .04800 Uiso ? ? 1.00000 ? ?
H26 1.08584 .24908 .26710 .04100 Uiso ? ? 1.00000 ? ?
H011a .29044 .19134 .44633 .07400 Uiso ? ? 1.00000 ? ?
H011b .40676 .14562 .48972 .07400 Uiso ? ? 1.00000 ? ?
H011c .42388 .26565 .56356 .07400 Uiso ? ? 1.00000 ? ?
H013a .24125 -.03847 .52754 .10100 Uiso ? ? 1.00000 ? ?
H013b .15558 .01267 .43739 .10100 Uiso ? ? 1.00000 ? ?
H013c .14192 .00662 .55506 .10100 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 C01 . . 2.036(4) ?
Pt C1 . . 1.949(4) ?
Pt N21 . . 2.135(3) ?
Pt N61 . . 2.134(3) ?
Pt O11 . . 2.144(3) ?
Pt O21 . . 2.121(3) ?
C01 C02 . . 1.396(5) ?
C01 C06 . . 1.410(5) ?
C02 C03 . . 1.397(6) ?
C02 H02 . . .955 ?
C03 C04 . . 1.394(5) ?
C03 H03 . . .957 ?
C04 C041 . . 1.513(7) ?
C04 C05 . . 1.375(6) ?
C041 H041a . . .952 ?
C041 H041b . . .952 ?
C041 H041c . . .955 ?
C05 C06 . . 1.384(6) ?
C05 H05 . . .959 ?
C06 H06 . . .958 ?
C1 C2 . . 1.389(7) ?
C1 C6 . . 1.380(4) ?
C2 C2' . . 1.514(5) ?
C2 C3 . . 1.388(6) ?
C2' N21 . . 1.530(6) ?
C2' H2'a . . .960 ?
C2' H2'b . . .948 ?
N21 C211 . . 1.488(5) ?
N21 C212 . . 1.484(5) ?
C211 H211a . . .952 ?
C211 H211b . . .948 ?
C211 H211c . . .957 ?
C212 H212a . . .947 ?
C212 H212b . . .956 ?
C212 H212c . . .950 ?
C3 C4 . . 1.392(6) ?
C3 H3 . . .961 ?
C4 C5 . . 1.393(8) ?
C4 H4 . . .965 ?
C5 C6 . . 1.391(6) ?
C5 H5 . . .952 ?
C6 C6' . . 1.501(7) ?
C6' N61 . . 1.524(5) ?
C6' H6'a . . .954 ?
C6' H6'b . . .950 ?
N61 C611 . . 1.498(5) ?
N61 C612 . . 1.481(6) ?
C611 H611a . . .951 ?
C611 H611b . . .950 ?
C611 H611c . . .952 ?
C612 H612a . . .956 ?
C612 H612b . . .952 ?
C612 H612c . . .945 ?
O11 C10 . . 1.288(5) ?
O12 C10 . . 1.232(4) ?
C10 C11 . . 1.523(4) ?
C11 C12 . . 1.386(6) ?
C11 C16 . . 1.385(4) ?
C12 C13 . . 1.384(5) ?
C12 H12 . . .962 ?
C13 C14 . . 1.359(6) ?
C13 H13 . . .956 ?
C14 C15 . . 1.381(7) ?
C14 H14 . . .958 ?
C15 C16 . . 1.391(5) ?
C15 H15 . . .958 ?
C16 H16 . . .956 ?
O21 C20 . . 1.280(5) ?
O22 C20 . . 1.235(4) ?
C20 C21 . . 1.514(6) ?
C21 C22 . . 1.379(5) ?
C21 C26 . . 1.397(7) ?
C22 C23 . . 1.398(7) ?
C22 H22 . . .965 ?
C23 C24 . . 1.393(9) ?
C23 H23 . . .969 ?
C24 C25 . . 1.362(7) ?
C24 H24 . . .958 ?
C25 C26 . . 1.383(8) ?
C25 H25 . . .954 ?
C26 H26 . . .959 ?
C011 C012 . . 1.468(9) ?
C011 H011a . . .950 ?
C011 H011b . . .958 ?
C011 H011c . . .962 ?
C012 O012 . . 1.217(6) ?
C012 C013 . . 1.521(7) ?
C013 H013a . . .959 ?
C013 H013b . . .950 ?
C013 H013c . . .958 ?
