#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300888.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_4300888
_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
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
'Tyler W. Green, Rachel Lieberman, Neal Mitchell,'
' Jeanette A. Krause Bauer and William B. Connick'
_chemical_formula_sum  'C20 H21 F18 N3 P2 Pt S3'
_chemical_formula_weight  998.61
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  13.1187(9)
_cell_length_b  20.9031(15)
_cell_length_c  11.3815(8)
_cell_angle_alpha  90.00
_cell_angle_beta  105.789(2)
_cell_angle_gamma  90.00
_cell_volume  3003.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.209
_diffrn_ambient_temperature  150(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 0.71650(2) 0.925598(11) 0.19630(2) 0.01946(8) Uani 1 1 d . . .
S1 S 0.68977(13) 0.88847(8) 0.37238(14) 0.0240(3) Uani 1 1 d . . .
S2 S 0.64642(14) 0.83258(8) 0.10533(15) 0.0243(3) Uani 1 1 d . . .
S3 S 0.49114(14) 0.96308(8) 0.14147(16) 0.0294(4) Uani 1 1 d . . .
N1 N 0.8018(4) 1.0042(2) 0.2768(5) 0.0217(11) Uani 1 1 d . . .
N2 N 0.7638(4) 0.9613(3) 0.0515(5) 0.0227(12) Uani 1 1 d . . .
F1A F 0.8538(15) 1.1197(9) 0.6237(13) 0.0556(11) Uani 0.30 1 d PD A 1
F2A F 0.9861(13) 1.0625(8) 0.6413(14) 0.0495(10) Uani 0.30 1 d PD A 1
F3A F 1.0134(10) 1.1158(8) 0.6117(12) 0.0570(11) Uani 0.35 1 d PD A 1
F1B F 0.8130(6) 1.0826(4) 0.6113(6) 0.0556(11) Uani 0.70 1 d PD A 2
F2B F 0.9546(6) 1.0370(4) 0.6405(6) 0.0495(10) Uani 0.70 1 d PD A 2
F3B F 0.9235(6) 1.1509(4) 0.5965(7) 0.0570(11) Uani 0.65 1 d PD A 2
F4 F 0.7105(4) 0.9657(2) -0.3589(4) 0.0556(11) Uani 1 1 d . . .
F5 F 0.7272(4) 0.8734(2) -0.2793(4) 0.0495(10) Uani 1 1 d . . .
F6 F 0.8625(4) 0.9235(3) -0.2992(4) 0.0570(11) Uani 1 1 d . . .
C1 C 0.8226(6) 1.0210(3) 0.3949(6) 0.0282(15) Uani 1 1 d . . .
H1 H 0.7953 0.9957 0.4487 0.034 Uiso 1 1 calc R . .
C2 C 0.8824(6) 1.0740(4) 0.4393(6) 0.0348(16) Uani 1 1 d . A .
C3 C 0.9194(6) 1.1129(3) 0.3622(6) 0.0305(16) Uani 1 1 d . . .
H3 H 0.9587 1.1505 0.3919 0.037 Uiso 1 1 calc R . .
C4 C 0.8979(5) 1.0959(3) 0.2407(6) 0.0253(14) Uani 1 1 d . . .
H4 H 0.9223 1.1217 0.1852 0.030 Uiso 1 1 calc R . .
C5 C 0.8406(5) 1.0409(3) 0.2012(6) 0.0220(13) Uani 1 1 d . . .
C6 C 0.8202(5) 1.0164(3) 0.0755(6) 0.0232(14) Uani 1 1 d . . .
C7 C 0.8601(6) 1.0462(4) -0.0111(6) 0.0347(17) Uani 1 1 d . . .
H7 H 0.8977 1.0854 0.0067 0.042 Uiso 1 1 calc R . .
C8 C 0.8438(6) 1.0174(4) -0.1247(6) 0.0344(17) Uani 1 1 d . . .
H8 H 0.8719 1.0362 -0.1852 0.041 Uiso 1 1 calc R . .
C9 C 0.7863(5) 0.9613(3) -0.1488(6) 0.0244(14) Uani 1 1 d . . .
C10 C 0.7475(5) 0.9346(3) -0.0592(6) 0.0234(14) Uani 1 1 d . . .
H10 H 0.7079 0.8961 -0.0762 0.028 Uiso 1 1 calc R . .
C11 C 0.6475(6) 0.8052(3) 0.3440(6) 0.0271(15) Uani 1 1 d . . .
H11A H 0.6793 0.7792 0.4176 0.033 Uiso 1 1 calc R . .
H11B H 0.5695 0.8025 0.3271 0.033 Uiso 1 1 calc R . .
C12 C 0.6810(6) 0.7786(3) 0.2363(6) 0.0296(15) Uani 1 1 d . . .
H12A H 0.6462 0.7367 0.2126 0.036 Uiso 1 1 calc R . .
H12B H 0.7586 0.7715 0.2607 0.036 Uiso 1 1 calc R . .
C13 C 0.5018(5) 0.8332(3) 0.0715(6) 0.0278(15) Uani 1 1 d . . .
H13A H 0.4726 0.8024 0.0047 0.033 Uiso 1 1 calc R . .
H13B H 0.4816 0.8181 0.1445 0.033 Uiso 1 1 calc R . .
C14 C 0.4514(6) 0.8977(3) 0.0347(6) 0.0301(16) Uani 1 1 d . . .
H14A H 0.3738 0.8925 0.0177 0.036 Uiso 1 1 calc R . .
H14B H 0.4663 0.9103 -0.0428 0.036 Uiso 1 1 calc R . .
C15 C 0.4741(6) 0.9291(4) 0.2822(6) 0.0329(16) Uani 1 1 d . . .
H15A H 0.4177 0.9533 0.3056 0.040 Uiso 1 1 calc R . .
H15B H 0.4493 0.8844 0.2660 0.040 Uiso 1 1 calc R . .
C16 C 0.5721(5) 0.9293(3) 0.3890(6) 0.0274(14) Uani 1 1 d . . .
H16A H 0.5529 0.9101 0.4596 0.033 Uiso 1 1 calc R . .
H16B H 0.5914 0.9744 0.4101 0.033 Uiso 1 1 calc R . .
C17 C 0.9079(7) 1.0890(4) 0.5716(7) 0.054(3) Uani 1 1 d D . .
C18 C 0.7712(5) 0.9299(3) -0.2708(6) 0.0252(14) Uani 1 1 d . . .
P1 P 0.94161(19) 0.79125(10) 0.0215(2) 0.0436(5) Uani 1 1 d . . .
F11 F 0.9112(5) 0.7227(3) -0.0377(6) 0.087(2) Uani 1 1 d . B .
F12 F 0.9678(6) 0.8600(3) 0.0802(7) 0.095(2) Uani 1 1 d . B .
F13A F 0.9687(18) 0.7541(8) 0.1469(13) 0.084(5) Uani 0.45 1 d P B 3
F14A F 0.9426(16) 0.8361(8) -0.0894(14) 0.090(5) Uani 0.45 1 d P B 3
F15A F 0.8323(14) 0.8058(10) 0.007(3) 0.095(9) Uani 0.35 1 d P B 3
F16A F 1.0623(13) 0.7736(10) 0.023(2) 0.114(7) Uani 0.45 1 d P B 3
F13B F 1.0319(10) 0.7651(6) 0.1217(14) 0.070(4) Uani 0.55 1 d P B 4
F14B F 0.8330(11) 0.8139(5) -0.0823(12) 0.078(4) Uani 0.55 1 d P B 4
F15B F 0.8607(10) 0.7846(8) 0.1023(13) 0.112(4) Uani 0.65 1 d P B 4
F16B F 1.0101(16) 0.8012(7) -0.0642(16) 0.100(5) Uani 0.55 1 d P B 4
P2 P 0.56979(16) 1.14147(10) 0.33632(19) 0.0359(5) Uani 1 1 d . . .
F21 F 0.6076(7) 1.0881(3) 0.4343(8) 0.116(3) Uani 1 1 d . C .
F22 F 0.5296(6) 1.1939(4) 0.2374(5) 0.116(3) Uani 1 1 d . C .
F23A F 0.4677(11) 1.1113(8) 0.2389(14) 0.067(4) Uani 0.50 1 d P C 5
F23B F 0.4873(13) 1.0831(8) 0.3055(19) 0.083(6) Uani 0.50 1 d P C 5
F24 F 0.6642(4) 1.1837(3) 0.4024(5) 0.0736(18) Uani 1 1 d . C .
F25 F 0.6412(4) 1.1117(3) 0.2567(5) 0.0563(14) Uani 1 1 d . C .
F26 F 0.4972(4) 1.1716(2) 0.4146(4) 0.0457(11) Uani 1 1 d . C .
N3 N 0.2756(8) 0.8341(5) 0.1699(11) 0.085(3) Uani 1 1 d . . .
C19 C 0.2565(7) 0.7989(5) 0.2378(11) 0.061(3) Uani 1 1 d . . .
C20 C 0.2322(8) 0.7516(5) 0.3237(10) 0.068(3) Uani 1 1 d . . .
H20A H 0.2183 0.7098 0.2835 0.102 Uiso 1 1 calc R . .
H20B H 0.1696 0.7656 0.3479 0.102 Uiso 1 1 calc R . .
H20C H 0.2928 0.7482 0.3962 0.102 Uiso 1 1 calc R . .
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 0.02434(13) 0.01774(12) 0.01758(12) 0.00023(11) 0.00789(9) -0.00226(11)
S1 0.0318(9) 0.0225(8) 0.0188(8) 0.0029(6) 0.0089(7) -0.0031(7)
S2 0.0308(9) 0.0186(8) 0.0247(8) -0.0038(6) 0.0100(7) -0.0031(7)
S3 0.0345(10) 0.0263(9) 0.0275(9) 0.0018(7) 0.0084(7) 0.0053(7)
N1 0.023(3) 0.021(3) 0.021(3) -0.002(2) 0.005(2) -0.001(2)
N2 0.024(3) 0.028(3) 0.017(3) 0.003(2) 0.006(2) 0.001(2)
F1A 0.085(3) 0.054(3) 0.0224(17) -0.0068(18) 0.0054(19) 0.021(2)
F2A 0.067(3) 0.053(3) 0.0304(18) -0.0099(18) 0.0169(18) -0.015(2)
F3A 0.061(3) 0.073(3) 0.043(2) -0.023(2) 0.025(2) -0.017(2)
F1B 0.085(3) 0.054(3) 0.0224(17) -0.0068(18) 0.0054(19) 0.021(2)
F2B 0.067(3) 0.053(3) 0.0304(18) -0.0099(18) 0.0169(18) -0.015(2)
F3B 0.061(3) 0.073(3) 0.043(2) -0.023(2) 0.025(2) -0.017(2)
F4 0.085(3) 0.054(3) 0.0224(17) -0.0068(18) 0.0054(19) 0.021(2)
F5 0.067(3) 0.053(3) 0.0304(18) -0.0099(18) 0.0169(18) -0.015(2)
F6 0.061(3) 0.073(3) 0.043(2) -0.023(2) 0.025(2) -0.017(2)
C1 0.038(4) 0.027(4) 0.020(3) 0.003(3) 0.008(3) -0.008(3)
C2 0.046(4) 0.030(4) 0.029(4) -0.007(3) 0.010(3) -0.008(4)
C3 0.035(4) 0.027(4) 0.029(4) -0.008(3) 0.007(3) -0.008(3)
C4 0.027(4) 0.024(3) 0.025(3) 0.002(3) 0.008(3) -0.005(3)
C5 0.022(3) 0.024(3) 0.019(3) 0.002(3) 0.004(3) 0.002(3)
C6 0.021(3) 0.022(3) 0.025(3) 0.004(3) 0.004(3) -0.004(3)
C7 0.050(5) 0.031(4) 0.025(4) -0.003(3) 0.014(3) -0.018(3)
C8 0.049(5) 0.035(4) 0.023(4) 0.001(3) 0.017(3) -0.010(3)
C9 0.024(4) 0.028(4) 0.020(3) 0.002(3) 0.003(3) 0.005(3)
C10 0.027(3) 0.023(4) 0.021(3) -0.001(3) 0.008(3) 0.002(3)
C11 0.036(4) 0.023(4) 0.020(3) 0.006(3) 0.004(3) -0.001(3)
C12 0.040(4) 0.017(3) 0.033(4) 0.004(3) 0.013(3) -0.001(3)
C13 0.030(4) 0.028(4) 0.024(3) -0.003(3) 0.006(3) -0.006(3)
C14 0.031(4) 0.035(4) 0.021(3) 0.002(3) 0.001(3) 0.002(3)
C15 0.032(4) 0.038(4) 0.034(4) 0.002(3) 0.019(3) 0.002(3)
C16 0.035(4) 0.032(4) 0.019(3) 0.002(3) 0.013(3) 0.004(3)
C17 0.098(8) 0.034(5) 0.028(4) -0.005(3) 0.015(5) -0.030(5)
C18 0.028(4) 0.029(4) 0.021(3) 0.001(3) 0.010(3) -0.006(3)
P1 0.0529(14) 0.0360(12) 0.0472(12) 0.0101(9) 0.0226(11) 0.0130(10)
F11 0.077(4) 0.061(4) 0.109(5) -0.026(4) 0.001(4) 0.009(3)
F12 0.122(6) 0.050(4) 0.126(6) -0.026(4) 0.057(5) -0.015(4)
F13A 0.144(18) 0.065(10) 0.046(8) 0.019(7) 0.029(11) 0.024(12)
F14A 0.122(15) 0.086(12) 0.075(10) 0.048(9) 0.049(10) 0.021(11)
F15A 0.031(10) 0.102(16) 0.16(2) 0.081(18) 0.037(14) 0.023(9)
F16A 0.070(11) 0.136(17) 0.148(18) 0.033(14) 0.051(12) 0.061(11)
F13B 0.045(7) 0.058(7) 0.092(11) 0.015(7) -0.008(6) 0.004(6)
F14B 0.098(10) 0.035(6) 0.069(7) -0.003(5) -0.034(7) 0.022(6)
F15B 0.095(9) 0.151(13) 0.120(11) -0.002(9) 0.078(9) 0.002(9)
F16B 0.140(15) 0.073(10) 0.132(13) 0.020(9) 0.114(12) 0.001(9)
P2 0.0356(11) 0.0308(11) 0.0422(11) -0.0096(8) 0.0119(9) -0.0026(8)
F21 0.160(7) 0.071(5) 0.164(7) 0.073(5) 0.123(7) 0.064(5)
F22 0.136(6) 0.177(8) 0.048(4) 0.049(4) 0.046(4) 0.117(6)
F23A 0.031(6) 0.078(12) 0.086(11) -0.042(8) 0.006(7) -0.009(7)
F23B 0.056(10) 0.062(11) 0.145(18) -0.045(10) 0.050(12) -0.024(8)
F24 0.065(4) 0.083(4) 0.077(4) -0.041(3) 0.026(3) -0.033(3)
F25 0.040(3) 0.073(4) 0.055(3) -0.024(3) 0.012(2) 0.009(2)
F26 0.062(3) 0.033(3) 0.049(3) 0.002(2) 0.027(2) 0.010(2)
N3 0.062(6) 0.071(7) 0.132(10) -0.008(6) 0.041(6) -0.016(5)
C19 0.038(5) 0.054(6) 0.092(8) -0.032(6) 0.022(5) -0.014(5)
C20 0.069(7) 0.062(7) 0.071(7) -0.031(6) 0.015(6) 0.003(5)
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 N2 2.053(5) . ?
Pt N1 2.058(5) . ?
Pt S1 2.2636(15) . ?
Pt S2 2.2758(16) . ?
S1 C16 1.818(7) . ?
S1 C11 1.830(7) . ?
S2 C12 1.826(7) . ?
S2 C13 1.830(7) . ?
S3 C14 1.809(7) . ?
S3 C15 1.821(7) . ?
N1 C1 1.344(8) . ?
N1 C5 1.351(8) . ?
N2 C10 1.341(8) . ?
N2 C6 1.355(8) . ?
F1A C17 1.224(14) . ?
F2A C17 1.243(15) . ?
F3A C17 1.447(13) . ?
F1B C17 1.443(11) . ?
F2B C17 1.381(10) . ?
F3B C17 1.329(10) . ?
F4 C18 1.329(8) . ?
F5 C18 1.307(8) . ?
F6 C18 1.330(8) . ?
C1 C2 1.372(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(10) . ?
C2 C17 1.484(10) . ?
C3 C4 1.380(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(9) . ?
C6 C7 1.383(9) . ?
C7 C8 1.388(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(9) . ?
C9 C18 1.499(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.517(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.509(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
P1 F15A 1.430(16) . ?
P1 F13B 1.505(11) . ?
P1 F16B 1.510(10) . ?
P1 F14A 1.575(13) . ?
P1 F13A 1.578(14) . ?
P1 F12 1.582(6) . ?
P1 F11 1.587(6) . ?
P1 F15B 1.589(10) . ?
P1 F16A 1.623(15) . ?
P1 F14B 1.654(10) . ?
P2 F24 1.541(5) . ?
P2 F22 1.557(6) . ?
P2 F21 1.560(6) . ?
P2 F25 1.596(5) . ?
P2 F26 1.599(5) . ?
P2 F23B 1.604(15) . ?
P2 F23A 1.616(14) . ?
N3 C19 1.143(14) . ?
C19 C20 1.485(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
_cod_database_code 4300888