#------------------------------------------------------------------------------
#$Date: 2018-06-08 05:06:34 +0300 (Fri, 08 Jun 2018) $
#$Revision: 208199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/26/4062657.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_4062657
loop_
_publ_author_name
'Bayler, Angela'
'Canty, Allan J.'
'Ryan, John H.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
Arylation of palladium(II) and platinum(II) by diphenyliodonium
triflate to form metal(IV) species, and a structural analysis of
PtIMe2Ph(bpy) (bpy= 2,2'-bipyridine).
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om040023c
_journal_year                    2004
_chemical_formula_moiety         'C18 H19 I1 N2 Pt1'
_chemical_formula_sum            'C18 H19 I N2 Pt'
_chemical_formula_weight         585.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.1670(10)
_cell_length_b                   15.956(2)
_cell_length_c                   18.452(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3582.2(7)
_exptl_crystal_density_diffrn    2.171
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_original_formula_sum        'C18 H19 I1 N2 Pt1'
_cod_database_code               4062657
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +x,+y,+z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,+y,1/2-z
7 1/2-x,1/2+y,+z
8 +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 .573448(13) .221333(9) .618175(8) .02551(9) Uani ? ? 1.00000 ? ?
I .49091(2) .365105(17) .554883(17) .03715(16) Uani ? ? 1.00000 ? ?
C10a .5490(5) .2709(3) .7200(3) .047(3) Uani ? ? 1.00000 ? ?
C10b .7288(4) .2710(2) .6276(2) .035(2) Uani ? ? 1.00000 ? ?
N11a .5869(2) .1658(2) .51229(16) .0235(16) Uani ? ? 1.00000 ? ?
C12a .4971(3) .1240(2) .4885(2) .025(2) Uani ? ? 1.00000 ? ?
C13a .4954(3) .0858(2) .4203(2) .030(2) Uani ? ? 1.00000 ? ?
C14a .5873(4) .0908(3) .3768(2) .037(3) Uani ? ? 1.00000 ? ?
C15a .6793(4) .1330(3) .4015(2) .034(2) Uani ? ? 1.00000 ? ?
C16a .6750(3) .1700(3) .4694(2) .032(2) Uani ? ? 1.00000 ? ?
N11b .4149(3) .1649(2) .60130(19) .0288(18) Uani ? ? 1.00000 ? ?
C12b .4021(3) .1220(2) .5383(2) .027(2) Uani ? ? 1.00000 ? ?
C13b .3048(3) .0792(3) .5229(3) .037(2) Uani ? ? 1.00000 ? ?
C14b .2193(4) .0822(3) .5717(3) .045(3) Uani ? ? 1.00000 ? ?
C15b .2318(4) .1280(3) .6345(3) .048(3) Uani ? ? 1.00000 ? ?
C16b .3303(4) .1687(3) .6485(3) .039(2) Uani ? ? 1.00000 ? ?
C1 .6293(4) .1141(2) .6650(2) .030(2) Uani ? ? 1.00000 ? ?
C2 .7298(4) .0788(2) .6461(2) .035(2) Uani ? ? 1.00000 ? ?
C3 .7663(4) .0035(3) .6761(3) .042(3) Uani ? ? 1.00000 ? ?
C4 .7007(5) -.0373(3) .7275(3) .045(3) Uani ? ? 1.00000 ? ?
C5 .6013(4) -.0036(3) .7479(2) .041(3) Uani ? ? 1.00000 ? ?
C6 .5653(4) .0720(3) .7167(2) .036(2) Uani ? ? 1.00000 ? ?
H10aA .61710 .29166 .73789 .07100 Uiso ? ? 1.00000 ? ?
H10aB .52438 .22682 .75155 .07100 Uiso ? ? 1.00000 ? ?
H10aC .49444 .31370 .71887 .07100 Uiso ? ? 1.00000 ? ?
H10bA .77622 .24971 .58311 .05300 Uiso ? ? 1.00000 ? ?
H10bB .76249 .25273 .67152 .05300 Uiso ? ? 1.00000 ? ?
H10bC .72612 .33048 .62710 .05300 Uiso ? ? 1.00000 ? ?
H13a .42427 .05407 .40436 .10900 Uiso ? ? 1.00000 ? ?
H14a .58645 .06720 .32657 .10300 Uiso ? ? 1.00000 ? ?
H15a .74570 .13708 .36962 .10500 Uiso ? ? 1.00000 ? ?
H16a .74163 .19809 .48783 .10800 Uiso ? ? 1.00000 ? ?
H13b .29917 .04760 .47532 .11600 Uiso ? ? 1.00000 ? ?
H14b .14748 .05114 .56187 .12300 Uiso ? ? 1.00000 ? ?
H15b .17044 .13662 .66993 .12100 Uiso ? ? 1.00000 ? ?
H16b .34485 .19516 .69725 .12100 Uiso ? ? 1.00000 ? ?
H2 .77790 .10862 .60842 .11500 Uiso ? ? 1.00000 ? ?
H4 .72712 -.08934 .74829 .05600 Uiso ? ? 1.00000 ? ?
H3 .83843 -.01882 .66137 .12500 Uiso ? ? 1.00000 ? ?
H5 .55580 -.02863 .78884 .11800 Uiso ? ? 1.00000 ? ?
H6 .48784 .09460 .72754 .12400 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 I . . 2.7631(4) ?
Pt C10a . . 2.060(5) ?
Pt C10b . . 2.058(5) ?
Pt N11a . . 2.151(3) ?
Pt N11b . . 2.151(3) ?
Pt C1 . . 2.034(4) ?
C10a H10aA . . .951 ?
C10a H10aB . . .960 ?
C10a H10aC . . .953 ?
C10b H10bA . . 1.060 ?
C10b H10bB . . .954 ?
C10b H10bC . . .949 ?
N11a C12a . . 1.353(5) ?
N11a C16a . . 1.334(5) ?
C12a C13a . . 1.398(6) ?
C12a C12b . . 1.477(5) ?
C13a C14a . . 1.379(6) ?
C13a H13a . . 1.045 ?
C14a C15a . . 1.384(6) ?
C14a H14a . . 1.000 ?
C15a C16a . . 1.385(6) ?
C15a H15a . . 1.002 ?
C16a H16a . . .987 ?
N11b C12b . . 1.358(5) ?
N11b C16b . . 1.350(6) ?
C12b C13b . . 1.396(6) ?
C13b C14b . . 1.377(6) ?
C13b H13b . . 1.014 ?
C14b C15b . . 1.378(7) ?
C14b H14b . . 1.021 ?
C15b C16b . . 1.387(7) ?
C15b H15b . . 1.002 ?
C16b H16b . . 1.009 ?
C1 C2 . . 1.390(6) ?
C1 C6 . . 1.403(6) ?
C2 C3 . . 1.396(6) ?
C2 H2 . . 1.026 ?
C3 C4 . . 1.400(7) ?
C3 H3 . . .986 ?
C4 C5 . . 1.375(7) ?
C4 H4 . . .970 ?
C5 C6 . . 1.405(6) ?
C5 H5 . . 1.019 ?
C6 H6 . . 1.028 ?
