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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/4/06/09/4060974.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_4060974
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         'C34 H34 N2 O6 Pt1, C0.5 H3 O0.5'
_chemical_formula_sum            'C34.5 H37 N2 O6.5 Pt'
_chemical_formula_weight         778.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 120.484(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.0359(9)
_cell_length_b                   30.474(2)
_cell_length_c                   8.9499(6)
_cell_measurement_temperature    150(2)
_cell_volume                     3534.0(4)
_exptl_crystal_density_diffrn    1.464
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34.5 H37 N2 O6.5 Pt1'
_cod_database_code               4060974
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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 .50000 .172790(10) .25000 .02168(7) Uani ? ? 1.00000 ? ?
C1 .50000 .23680(17) .25000 .0249(18) Uani ? ? 1.00000 ? ?
C2 .4515(3) .25770(12) .0921(5) .0260(13) Uani ? ? 1.00000 ? ?
C2' .4125(3) .22797(13) -.0626(5) .0293(14) Uani ? ? 1.00000 ? ?
N21 .3907(2) .18230(11) -.0159(4) .0261(11) Uani ? ? 1.00000 ? ?
C211 .3980(3) .14899(15) -.1303(5) .0349(16) Uani ? ? 1.00000 ? ?
C212 .2828(3) .18196(15) -.0478(5) .0328(15) Uani ? ? 1.00000 ? ?
C3 .4496(3) .30316(13) .0908(6) .0319(15) Uani ? ? 1.00000 ? ?
C4 .50000 .32513(18) .25000 .035(2) Uani ? ? 1.00000 ? ?
O11 .5176(6) .10287(18) .2762(15) .035(4) Uani ? ? .50000 ? ?
O12 .6456(5) .0806(2) .4023(9) .046(3) Uani ? ? .50000 ? ?
C10 .5539(7) .0728(3) .2969(12) .037(4) Uani ? ? .50000 ? ?
C11 .5154(18) .0282(3) .244(2) .040(2) Uiso ? ? .50000 ? ?
C12 .5775(7) -.0071(8) .3416(11) .094(5) Uiso ? ? .50000 ? ?
C13 .5441(14) -.0503(5) .2893(19) .070(3) Uiso ? ? .50000 ? ?
C14 .4486(17) -.0581(3) .140(2) .083(4) Uiso ? ? .50000 ? ?
C15 .3866(7) -.0229(8) .0425(11) .088(5) Uiso ? ? .50000 ? ?
C16 .4199(15) .0203(5) .095(2) .074(4) Uiso ? ? .50000 ? ?
O21 .6059(2) .16435(9) .1797(3) .0278(11) Uani ? ? 1.00000 ? ?
O22 .6681(2) .23057(10) .1672(4) .0384(13) Uani ? ? 1.00000 ? ?
C20 .6677(3) .19151(13) .1603(4) .0269(13) Uani ? ? 1.00000 ? ?
C21 .7432(3) .16660(14) .1285(5) .0312(15) Uani ? ? 1.00000 ? ?
C22 .7560(4) .12228(19) .1520(9) .058(3) Uani ? ? 1.00000 ? ?
C23 .8263(6) .0999(3) .1187(13) .091(5) Uani ? ? 1.00000 ? ?
C24 .8835(5) .1250(3) .0629(10) .078(4) Uani ? ? 1.00000 ? ?
C25 .8718(4) .16808(18) .0427(7) .047(2) Uani ? ? 1.00000 ? ?
C26 .8031(3) .19006(17) .0772(5) .0357(17) Uani ? ? 1.00000 ? ?
H22 .71621 .10633 .19066 .07200 Uiso ? ? 1.00000 ? ?
H23 .83423 .06764 .13314 .11400 Uiso ? ? 1.00000 ? ?
H24 .93373 .11107 .04295 .09400 Uiso ? ? 1.00000 ? ?
H25 .91009 .18443 .00329 .06000 Uiso ? ? 1.00000 ? ?
H26 .79656 .22162 .06552 .04600 Uiso ? ? 1.00000 ? ?
C011 -.032(2) .042(2) -.257(7) .31(4) Uiso ? ? .25000 ? ?
C012 .0204(9) .0260(8) -.0758(19) .082(8) Uiso ? ? .25000 ? ?
O012 -.034(2) .001(2) -.027(4) .26(2) Uiso ? ? .25000 ? ?
C013 .148(2) .0260(11) .042(4) .104(11) Uiso ? ? .25000 ? ?
H2'a .46322 .22567 -.09612 .03700 Uiso ? ? 1.00000 ? ?
H2'b .35073 .23969 -.15677 .03700 Uiso ? ? 1.00000 ? ?
H211a .38479 .12051 -.10183 .05300 Uiso ? ? 1.00000 ? ?
H211b .46546 .14934 -.11537 .05300 Uiso ? ? 1.00000 ? ?
H211c .34879 .15518 -.24824 .05300 Uiso ? ? 1.00000 ? ?
H212a .26769 .15394 -.01956 .05100 Uiso ? ? 1.00000 ? ?
H212b .23544 .18802 -.16705 .05100 Uiso ? ? 1.00000 ? ?
H212c .27583 .20373 .02153 .05100 Uiso ? ? 1.00000 ? ?
H3 .41514 .31903 -.01658 .04100 Uiso ? ? 1.00000 ? ?
H4 .50000 .35708 .25000 .05300 Uiso ? ? 1.00000 ? ?
H12 .6421 -.0022 .4413 .12450 Uiso ? ? .50000 ? ?
H13 .585 -.0745 .354 .08690 Uiso ? ? .50000 ? ?
H14 .424 -.0874 .105 .09999 Uiso ? ? .50000 ? ?
H15 .3200 -.0282 -.0579 .11100 Uiso ? ? .50000 ? ?
H16 .377 .0442(8) .029 .09159 Uiso ? ? .50000 ? ?
H011a -.04409 .07180 -.25569 .38200 Uiso ? ? .25000 ? ?
H011b -.09249 .02573 -.31990 .38200 Uiso ? ? .25000 ? ?
H011c .01387 .03676 -.29930 .38200 Uiso ? ? .25000 ? ?
H013a .17746 .05114 .11307 .15000 Uiso ? ? .25000 ? ?
H013b .17100 .00071 .11788 .15000 Uiso ? ? .25000 ? ?
H013c .17605 .02356 -.03254 .15000 Uiso ? ? .25000 ? ?
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 . . 1.951(5) ?
Pt N21 . . 2.116(3) ?
Pt O11 . . 2.145(6) ?
Pt O21 . . 2.004(4) ?
Pt N21 . '2 655' 2.116(3) ?
Pt O11 . '2 655' 2.145(6) ?
Pt O21 . '2 655' 2.004(4) ?
C1 C2 . . 1.375(4) ?
C1 C2 . '2 655' 1.375(4) ?
C2 C2' . . 1.503(5) ?
C2 C3 . . 1.386(5) ?
C2' N21 . . 1.536(5) ?
C2' H2'a . . .953 ?
C2' H2'b . . .952 ?
N21 C211 . . 1.485(6) ?
N21 C212 . . 1.498(6) ?
C211 H211a . . .953 ?
C211 H211b . . .954 ?
C211 H211c . . .951 ?
C212 H212a . . .950 ?
C212 H212b . . .953 ?
C212 H212c . . .950 ?
C3 C4 . . 1.399(5) ?
C3 H3 . . .960 ?
C4 H4 . . .974 ?
O11 C10 . . 1.034(11) ?
O11 C10 . '2 655' 1.307(11) ?
O12 C10 . . 1.237(10) ?
C10 C11 . . 1.458(14) ?
C11 C12 . . 1.40(2) ?
C11 C16 . . 1.40(2) ?
C12 C13 . . 1.40(3) ?
C12 H12 . . .940 ?
C13 C14 . . 1.40(2) ?
C13 H13 . . .95 ?
C14 C15 . . 1.40(2) ?
C14 H14 . . .96 ?
C15 C16 . . 1.40(3) ?
C15 H15 . . .961 ?
C16 H16 . . .95 ?
O21 C20 . . 1.320(5) ?
O22 C20 . . 1.192(5) ?
C20 C21 . . 1.508(7) ?
C21 C22 . . 1.365(7) ?
C21 C26 . . 1.398(7) ?
C22 C23 . . 1.412(14) ?
C22 H22 . . .962 ?
C23 C24 . . 1.419(15) ?
C23 H23 . . .989 ?
C24 C25 . . 1.323(10) ?
C24 H24 . . .959 ?
C25 C26 . . 1.390(8) ?
C25 H25 . . .955 ?
C26 H26 . . .967 ?
C011 C012 . . 1.48(6) ?
C011 H011a . . .94 ?
C011 H011b . . .93 ?
C011 H011c . . .95 ?
C012 O012 . . 1.34(5) ?
C012 C013 . . 1.65(3) ?
C013 H013a . . .95 ?
C013 H013b . . .97 ?
C013 H013c . . .96 ?
