#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300885.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_4300885
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Intramolecular Metal...Sulfur Interactions of
 Platinum(II) 1,4,7-Trithiacyclononane Complexes
 with Bipyridyl Ligands: the Relationship Between
 Molecular and Electronic Structures
;
loop_
_publ_author_name
'Tyler W. Green, Rachel Lieberman, Neal Mitchell,'
' Jeanette A. Krause Bauer and William B. Connick'
_chemical_formula_sum  'C20 H29 F12 N3 O P2 Pt S3'
_chemical_formula_weight  908.67
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  10.1895(3)
_cell_length_b  11.8566(4)
_cell_length_c  13.1004(4)
_cell_angle_alpha  77.345(1)
_cell_angle_beta  79.967(1)
_cell_angle_gamma  72.341(1)
_cell_volume  1461.56(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  2.065
_diffrn_ambient_temperature  100(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.761123(12) 0.501449(11) 0.632827(10) 0.01206(5) Uani 1 1 d . . .
N1 N 0.8794(3) 0.3295(3) 0.6248(2) 0.0140(6) Uani 1 1 d . . .
C1 C 0.9131(4) 0.2403(3) 0.7083(3) 0.0175(7) Uani 1 1 d . . .
H1 H 0.8731 0.2546 0.7770 0.021 Uiso 1 1 calc R . .
C2 C 1.0036(4) 0.1293(3) 0.6968(3) 0.0216(8) Uani 1 1 d . . .
H2 H 1.0255 0.0691 0.7571 0.026 Uiso 1 1 calc R . .
C3 C 1.0626(4) 0.1056(3) 0.5973(3) 0.0200(8) Uani 1 1 d . . .
C4 C 1.0258(4) 0.1976(3) 0.5116(3) 0.0182(7) Uani 1 1 d . . .
H4 H 1.0627 0.1842 0.4421 0.022 Uiso 1 1 calc R . .
C5 C 0.9360(4) 0.3079(3) 0.5271(3) 0.0137(7) Uani 1 1 d . . .
N2 N 0.8286(3) 0.5177(3) 0.4741(2) 0.0141(6) Uani 1 1 d . . .
C6 C 0.9001(3) 0.4120(3) 0.4415(3) 0.0135(7) Uani 1 1 d . . .
C7 C 0.9392(4) 0.4055(3) 0.3358(3) 0.0151(7) Uani 1 1 d . . .
H7 H 0.9861 0.3300 0.3153 0.018 Uiso 1 1 calc R . .
C8 C 0.9100(4) 0.5094(3) 0.2590(3) 0.0165(7) Uani 1 1 d . . .
C9 C 0.8386(4) 0.6170(3) 0.2945(3) 0.0173(7) Uani 1 1 d . . .
H9 H 0.8175 0.6899 0.2451 0.021 Uiso 1 1 calc R . .
C10 C 0.7984(4) 0.6184(3) 0.4004(3) 0.0152(7) Uani 1 1 d . . .
H10 H 0.7479 0.6924 0.4223 0.018 Uiso 1 1 calc R . .
S2 S 0.66097(9) 0.69986(8) 0.63750(7) 0.01627(18) Uani 1 1 d . . .
C13 C 0.4709(4) 0.7315(4) 0.6464(3) 0.0246(8) Uani 1 1 d . . .
H13A H 0.4337 0.7222 0.7218 0.030 Uiso 1 1 calc R . .
H13B H 0.4329 0.8168 0.6145 0.030 Uiso 1 1 calc R . .
C14 C 0.4171(4) 0.6556(4) 0.5953(4) 0.0261(9) Uani 1 1 d . . .
H14A H 0.4412 0.6760 0.5183 0.031 Uiso 1 1 calc R . .
H14B H 0.3147 0.6805 0.6092 0.031 Uiso 1 1 calc R . .
S3 S 0.47385(9) 0.49401(9) 0.63192(7) 0.01830(18) Uani 1 1 d . . .
C15 C 0.4384(4) 0.4650(4) 0.7744(3) 0.0187(7) Uani 1 1 d . . .
H15A H 0.3970 0.5428 0.7990 0.022 Uiso 1 1 calc R . .
H15B H 0.3688 0.4187 0.7943 0.022 Uiso 1 1 calc R . .
C16 C 0.5653(4) 0.3959(3) 0.8313(3) 0.0173(7) Uani 1 1 d . . .
H16A H 0.6011 0.3157 0.8107 0.021 Uiso 1 1 calc R . .
H16B H 0.5344 0.3832 0.9079 0.021 Uiso 1 1 calc R . .
S1 S 0.70873(9) 0.46286(8) 0.80951(7) 0.01455(17) Uani 1 1 d . . .
C11 C 0.6282(4) 0.6073(3) 0.8523(3) 0.0200(8) Uani 1 1 d . . .
H11A H 0.5260 0.6237 0.8602 0.024 Uiso 1 1 calc R . .
H11B H 0.6562 0.6041 0.9217 0.024 Uiso 1 1 calc R . .
C12 C 0.6710(4) 0.7082(4) 0.7730(3) 0.0208(8) Uani 1 1 d . . .
H12A H 0.7673 0.7046 0.7805 0.025 Uiso 1 1 calc R . .
H12B H 0.6102 0.7864 0.7890 0.025 Uiso 1 1 calc R . .
C17 C 1.1655(5) -0.0124(4) 0.5826(4) 0.0305(10) Uani 1 1 d . . .
H17A H 1.1497 -0.0749 0.6422 0.046 Uiso 1 1 calc R . .
H17B H 1.2597 -0.0055 0.5789 0.046 Uiso 1 1 calc R . .
H17C H 1.1544 -0.0338 0.5171 0.046 Uiso 1 1 calc R . .
C18 C 0.9530(4) 0.5050(4) 0.1441(3) 0.0208(8) Uani 1 1 d . . .
H18A H 1.0259 0.5458 0.1180 0.031 Uiso 1 1 calc R . .
H18B H 0.8728 0.5453 0.1049 0.031 Uiso 1 1 calc R . .
H18C H 0.9882 0.4210 0.1343 0.031 Uiso 1 1 calc R . .
O19W O 1.1014(3) 0.1379(3) 1.2637(3) 0.0383(8) Uani 1 1 d . . .
H19A H 1.1855 0.0814 1.2554 0.057 Uiso 1 1 d . . .
H19B H 1.0502 0.1321 1.2028 0.057 Uiso 1 1 d . . .
N20S N 0.3161(5) 0.2598(4) 0.9753(3) 0.0383(9) Uani 1 1 d . . .
C21S C 0.2981(5) 0.1690(4) 0.9779(3) 0.0272(9) Uani 1 1 d . . .
C22S C 0.2730(6) 0.0541(4) 0.9811(4) 0.0360(11) Uani 1 1 d . . .
H22A H 0.3188 0.0230 0.9167 0.054 Uiso 1 1 calc R . .
H22B H 0.1730 0.0647 0.9863 0.054 Uiso 1 1 calc R . .
H22C H 0.3103 -0.0029 1.0425 0.054 Uiso 1 1 calc R . .
P1 P 0.81596(10) 0.22970(9) 1.07581(7) 0.01793(19) Uani 1 1 d . . .
F11 F 0.8230(3) 0.2610(2) 1.18848(19) 0.0309(6) Uani 1 1 d . . .
F12 F 0.8057(3) 0.2002(2) 0.96469(19) 0.0329(6) Uani 1 1 d . . .
F13 F 0.7183(3) 0.3644(2) 1.04501(19) 0.0320(6) Uani 1 1 d . . .
F14 F 0.9116(3) 0.0961(2) 1.1087(2) 0.0343(6) Uani 1 1 d . . .
F15 F 0.6812(3) 0.1862(2) 1.1256(2) 0.0362(6) Uani 1 1 d . . .
F16 F 0.9494(3) 0.2745(3) 1.0271(2) 0.0424(7) Uani 1 1 d . . .
P2 P 1.46037(15) -0.08853(10) 1.31386(9) 0.0344(3) Uani 1 1 d . . .
F21 F 1.5276(4) -0.1465(3) 1.4210(2) 0.0567(9) Uani 1 1 d . A .
F22 F 1.5342(4) -0.2056(3) 1.2697(3) 0.0658(11) Uani 1 1 d . A .
F23 F 1.3351(4) -0.1460(5) 1.3677(4) 0.0962(17) Uani 1 1 d . A .
F24A F 1.5640(7) -0.0162(6) 1.2646(5) 0.0655(16) Uani 0.65 1 d P A 1
F25A F 1.3693(7) 0.0262(4) 1.3664(4) 0.0607(16) Uani 0.70 1 d P . 1
F26A F 1.3779(7) -0.0351(6) 1.2127(4) 0.079(2) Uani 0.74 1 d P . 1
F24B F 1.6382(11) -0.0907(11) 1.2796(8) 0.054(2) Uani 0.35 1 d P A 2
F25B F 1.4535(14) 0.0161(19) 1.3587(16) 0.108(9) Uani 0.30 1 d P A 2
F26B F 1.4602(12) -0.0136(13) 1.1974(10) 0.049(4) Uani 0.26 1 d P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.01315(8) 0.01023(8) 0.01202(8) -0.00008(5) -0.00192(5) -0.00315(5)
N1 0.0149(14) 0.0110(14) 0.0153(15) -0.0001(11) -0.0013(11) -0.0041(11)
C1 0.0193(17) 0.0156(18) 0.0142(17) 0.0021(14) 0.0003(14) -0.0044(14)
C2 0.0237(19) 0.0166(18) 0.0209(19) 0.0031(15) -0.0033(15) -0.0043(15)
C3 0.0191(18) 0.0139(18) 0.024(2) -0.0017(15) -0.0002(15) -0.0028(14)
C4 0.0193(17) 0.0180(18) 0.0160(17) -0.0016(14) -0.0007(14) -0.0050(14)
C5 0.0150(16) 0.0146(17) 0.0122(16) -0.0002(13) -0.0007(13) -0.0068(13)
N2 0.0127(13) 0.0151(15) 0.0156(14) -0.0020(12) -0.0023(11) -0.0053(11)
C6 0.0126(15) 0.0116(16) 0.0156(17) 0.0011(13) -0.0035(13) -0.0038(13)
C7 0.0140(16) 0.0169(18) 0.0139(17) -0.0010(14) -0.0006(13) -0.0052(13)
C8 0.0142(16) 0.0217(19) 0.0147(17) 0.0011(14) -0.0025(13) -0.0089(14)
C9 0.0175(17) 0.0172(18) 0.0170(18) 0.0035(14) -0.0045(14) -0.0075(14)
C10 0.0165(16) 0.0124(17) 0.0171(17) 0.0016(13) -0.0051(13) -0.0058(13)
S2 0.0180(4) 0.0119(4) 0.0185(4) -0.0022(3) -0.0028(3) -0.0036(3)
C13 0.0207(19) 0.021(2) 0.029(2) -0.0052(17) -0.0049(16) -0.0002(15)
C14 0.0222(19) 0.022(2) 0.032(2) 0.0041(17) -0.0093(17) -0.0064(16)
S3 0.0206(4) 0.0216(5) 0.0142(4) 0.0011(3) -0.0042(3) -0.0099(4)
C15 0.0177(17) 0.025(2) 0.0148(17) -0.0033(15) 0.0002(14) -0.0090(15)
C16 0.0214(18) 0.0189(18) 0.0137(17) 0.0003(14) -0.0005(14) -0.0118(15)
S1 0.0157(4) 0.0153(4) 0.0128(4) -0.0015(3) -0.0020(3) -0.0049(3)
C11 0.0272(19) 0.0180(19) 0.0166(18) -0.0075(15) 0.0012(15) -0.0077(15)
C12 0.0253(19) 0.0190(19) 0.0204(19) -0.0065(15) 0.0001(15) -0.0090(15)
C17 0.034(2) 0.015(2) 0.031(2) -0.0002(17) 0.0010(18) 0.0038(17)
C18 0.0230(19) 0.025(2) 0.0139(17) 0.0004(15) -0.0016(14) -0.0093(16)
O19W 0.0363(18) 0.0365(19) 0.043(2) -0.0133(16) -0.0051(15) -0.0073(14)
N20S 0.054(3) 0.036(2) 0.032(2) -0.0067(18) -0.0081(19) -0.020(2)
C21S 0.038(2) 0.028(2) 0.0185(19) -0.0043(17) -0.0019(17) -0.0138(18)
C22S 0.054(3) 0.028(2) 0.031(2) -0.0069(19) -0.002(2) -0.020(2)
P1 0.0216(5) 0.0154(5) 0.0138(4) 0.0015(4) -0.0009(4) -0.0042(4)
F11 0.0428(15) 0.0303(14) 0.0214(12) -0.0025(10) -0.0113(11) -0.0099(11)
F12 0.0539(16) 0.0221(13) 0.0171(12) -0.0043(10) -0.0051(11) -0.0010(11)
F13 0.0484(15) 0.0178(12) 0.0217(12) -0.0047(10) -0.0068(11) 0.0050(11)
F14 0.0410(15) 0.0186(12) 0.0313(14) 0.0063(10) -0.0081(11) 0.0037(11)
F15 0.0312(14) 0.0377(15) 0.0455(16) -0.0175(13) 0.0124(12) -0.0200(12)
F16 0.0358(15) 0.0365(16) 0.0535(18) -0.0085(13) 0.0181(13) -0.0204(12)
P2 0.0614(8) 0.0179(5) 0.0209(5) -0.0011(4) -0.0063(5) -0.0072(5)
F21 0.067(2) 0.059(2) 0.0335(16) -0.0015(15) -0.0147(15) -0.0004(17)
F22 0.065(2) 0.049(2) 0.069(2) -0.0252(18) -0.0193(19) 0.0220(17)
F23 0.046(2) 0.156(5) 0.114(4) -0.067(4) 0.002(2) -0.044(3)
F24A 0.079(4) 0.064(4) 0.052(3) 0.007(3) 0.014(3) -0.041(4)
F25A 0.097(5) 0.022(2) 0.038(3) -0.0082(19) 0.000(3) 0.017(3)
F26A 0.090(4) 0.087(4) 0.027(3) -0.012(3) -0.033(3) 0.039(4)
F24B 0.052(6) 0.055(7) 0.056(6) 0.002(5) 0.000(5) -0.027(5)
F25B 0.036(7) 0.160(18) 0.157(17) -0.142(16) -0.010(9) 0.011(9)
F26B 0.019(5) 0.059(8) 0.033(7) 0.025(5) 0.002(5) 0.016(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1 2.044(3) . ?
Pt N2 2.060(3) . ?
Pt S1 2.2595(9) . ?
Pt S2 2.2725(9) . ?
N1 C5 1.354(5) . ?
N1 C1 1.356(5) . ?
C1 C2 1.381(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.398(5) . ?
C3 C17 1.501(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.475(5) . ?
N2 C10 1.351(5) . ?
N2 C6 1.363(5) . ?
C6 C7 1.385(5) . ?
C7 C8 1.400(5) . ?
C8 C9 1.397(5) . ?
C8 C18 1.500(5) . ?
C9 C10 1.379(5) . ?
S2 C12 1.822(4) . ?
S2 C13 1.845(4) . ?
C13 C14 1.500(6) . ?
C14 S3 1.804(4) . ?
S3 C15 1.814(4) . ?
C15 C16 1.524(5) . ?
C16 S1 1.818(4) . ?
S1 C11 1.824(4) . ?
C11 C12 1.521(5) . ?
N20S C21S 1.138(6) . ?
C21S C22S 1.451(6) . ?
P1 F16 1.589(3) . ?
P1 F15 1.596(3) . ?
P1 F12 1.597(3) . ?
P1 F14 1.599(2) . ?
P1 F13 1.611(2) . ?
P1 F11 1.617(3) . ?
P2 F25B 1.464(15) . ?
P2 F24A 1.528(6) . ?
P2 F22 1.548(3) . ?
P2 F26B 1.588(11) . ?
P2 F21 1.594(3) . ?
P2 F26A 1.600(5) . ?
P2 F23 1.610(5) . ?
P2 F25A 1.615(5) . ?
P2 F24B 1.783(10) . ?
_cod_database_code 4300885