#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008801.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_2008801
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1272
_journal_page_last  1275
_publ_section_title
;
Three Pt^II^ catecholate and 1,2-dithiocatecholate complexes
;
loop_
_publ_author_name
  'Lesley, M.J. Gerald'
  'Clegg, William'
  'Marder, Todd B.'
  'Norman, Nicholas C.'
  'Orpen, A. Guy'
  'Scott, Andrew J.'
  'Starbuck, Jonathan'
_chemical_formula_sum  'C42 H34 P2 Pt S2'
_chemical_formula_iupac  '[Pt(C6 H4 S2 )(C18 H15 P)2 ]'
_chemical_formula_weight  859.84
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a  9.0177(7)
_cell_length_b  10.9977(8)
_cell_length_c  17.9351(12)
_cell_angle_alpha  90.00
_cell_angle_beta  102.093(2)
_cell_angle_gamma  90.00
_cell_volume  1739.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.642
_diffrn_ambient_temperature  160(2)
_refine_ls_R_factor_obs  0.0184
_refine_ls_wR_factor_obs  0.0456
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Pt1 0.246450(11) 0.193343(9) 0.247230(10) 0.01279(4) Uani d . 1 . Pt
  S1 0.38638(13) 0.35850(9) 0.22229(6) 0.0194(2) Uani d . 1 . S
  S2 0.28215(12) 0.10867(8) 0.13462(6) 0.0159(2) Uani d . 1 . S
  C1 0.4086(5) 0.3345(4) 0.1291(3) 0.0185(8) Uani d . 1 . C
  C2 0.3627(6) 0.2267(4) 0.0898(3) 0.0174(10) Uani d . 1 . C
  C3 0.3802(6) 0.2134(4) 0.0153(3) 0.0235(10) Uani d . 1 . C
  H3 0.3462 0.1410 -0.0119 0.028 Uiso calc R 1 . H
  C4 0.4470(7) 0.3051(4) -0.0204(3) 0.0292(11) Uani d . 1 . C
  H4 0.4584 0.2953 -0.0716 0.035 Uiso calc R 1 . H
  C5 0.4968(6) 0.4108(4) 0.0195(3) 0.0295(11) Uani d . 1 . C
  H5 0.5441 0.4730 -0.0040 0.035 Uiso calc R 1 . H
  C6 0.4776(6) 0.4253(4) 0.0931(3) 0.0246(10) Uani d . 1 . C
  H6 0.5116 0.4980 0.1200 0.030 Uiso calc R 1 . H
  P1 0.17329(13) 0.31403(8) 0.33737(6) 0.0157(2) Uani d . 1 . P
  C7 0.3252(5) 0.4147(4) 0.3855(2) 0.0184(8) Uani d . 1 . C
  C8 0.2952(6) 0.5344(4) 0.4041(3) 0.0252(10) Uani d . 1 . C
  H8 0.1963 0.5675 0.3884 0.030 Uiso calc R 1 . H
  C9 0.4126(7) 0.6043(4) 0.4460(3) 0.0369(13) Uani d . 1 . C
  H9 0.3924 0.6851 0.4597 0.044 Uiso calc R 1 . H
  C10 0.5580(7) 0.5583(5) 0.4680(3) 0.0348(12) Uani d . 1 . C
  H10 0.6365 0.6072 0.4967 0.042 Uiso calc R 1 . H
  C11 0.5889(6) 0.4395(5) 0.4477(3) 0.0292(10) Uani d . 1 . C
  H11 0.6887 0.4075 0.4619 0.035 Uiso calc R 1 . H
  C12 0.4724(6) 0.3691(4) 0.4068(3) 0.0231(9) Uani d . 1 . C
  H12 0.4931 0.2884 0.3929 0.028 Uiso calc R 1 . H
  C13 0.1034(7) 0.2514(4) 0.4191(3) 0.0192(11) Uani d . 1 . C
  C14 0.2002(7) 0.2394(4) 0.4898(3) 0.0256(10) Uani d . 1 . C
  H14 0.3028 0.2645 0.4960 0.031 Uiso calc R 1 . H
  C15 0.1495(7) 0.1912(4) 0.5516(3) 0.0310(11) Uani d . 1 . C
  H15 0.2177 0.1833 0.5995 0.037 Uiso calc R 1 . H
  C16 0.0002(8) 0.1545(5) 0.5436(3) 0.0361(13) Uani d . 1 . C
  H16 -0.0346 0.1217 0.5859 0.043 Uiso calc R 1 . H
  C17 -0.0981(7) 0.1661(4) 0.4734(3) 0.0313(11) Uani d . 1 . C
  H17 -0.2008 0.1414 0.4676 0.038 Uiso calc R 1 . H
  C18 -0.0469(6) 0.2143(4) 0.4109(3) 0.0249(10) Uani d . 1 . C
  H18 -0.1148 0.2216 0.3628 0.030 Uiso calc R 1 . H
  C19 0.0188(5) 0.4131(4) 0.2902(3) 0.0210(9) Uani d . 1 . C
  C20 -0.0823(6) 0.4676(4) 0.3297(3) 0.0277(10) Uani d . 1 . C
  H20 -0.0737 0.4512 0.3824 0.033 Uiso calc R 1 . H
  C21 -0.1941(7) 0.5451(4) 0.2926(3) 0.0355(12) Uani d . 1 . C
  H21 -0.2620 0.5809 0.3202 0.043 Uiso calc R 1 . H
  C22 -0.2091(6) 0.5713(4) 0.2165(3) 0.0336(12) Uani d . 1 . C
  H22 -0.2855 0.6256 0.1916 0.040 Uiso calc R 1 . H
  C23 -0.1111(7) 0.5173(5) 0.1769(3) 0.0353(12) Uani d . 1 . C
  H23 -0.1207 0.5349 0.1243 0.042 Uiso calc R 1 . H
  C24 0.0011(6) 0.4379(4) 0.2123(3) 0.0287(10) Uani d . 1 . C
  H24 0.0661 0.4004 0.1837 0.034 Uiso calc R 1 . H
  P2 0.15229(12) 0.01530(8) 0.28203(6) 0.01291(19) Uani d . 1 . P
  C25 -0.0527(5) 0.0017(3) 0.2688(2) 0.0148(8) Uani d . 1 . C
  C26 -0.1201(5) -0.1057(4) 0.2857(3) 0.0209(9) Uani d . 1 . C
  H26 -0.0586 -0.1736 0.3049 0.025 Uiso calc R 1 . H
  C27 -0.2766(5) -0.1142(4) 0.2746(3) 0.0240(9) Uani d . 1 . C
  H27 -0.3220 -0.1867 0.2879 0.029 Uiso calc R 1 . H
  C28 -0.3669(6) -0.0167(4) 0.2440(3) 0.0256(10) Uani d . 1 . C
  H28 -0.4741 -0.0228 0.2363 0.031 Uiso calc R 1 . H
  C29 -0.3014(6) 0.0892(4) 0.2247(3) 0.0243(9) Uani d . 1 . C
  H29 -0.3637 0.1555 0.2035 0.029 Uiso calc R 1 . H
  C30 -0.1454(6) 0.0987(3) 0.2361(2) 0.0195(9) Uani d . 1 . C
  H30 -0.1008 0.1710 0.2218 0.023 Uiso calc R 1 . H
  C31 0.1944(5) -0.1218(3) 0.2320(3) 0.0156(8) Uani d . 1 . C
  C32 0.1103(6) -0.1419(4) 0.1585(3) 0.0211(9) Uani d . 1 . C
  H32 0.0347 -0.0851 0.1359 0.025 Uiso calc R 1 . H
  C33 0.1364(6) -0.2448(4) 0.1182(3) 0.0257(10) Uani d . 1 . C
  H33 0.0800 -0.2572 0.0678 0.031 Uiso calc R 1 . H
  C34 0.2443(7) -0.3294(4) 0.1511(3) 0.0302(11) Uani d . 1 . C
  H34 0.2607 -0.4004 0.1237 0.036 Uiso calc R 1 . H
  C35 0.3281(7) -0.3096(4) 0.2241(3) 0.0295(11) Uani d . 1 . C
  H35 0.4033 -0.3666 0.2467 0.035 Uiso calc R 1 . H
  C36 0.3025(6) -0.2069(4) 0.2643(3) 0.0229(9) Uani d . 1 . C
  H36 0.3596 -0.1945 0.3146 0.027 Uiso calc R 1 . H
  C37 0.2387(5) -0.0192(3) 0.3814(2) 0.0150(8) Uani d . 1 . C
  C38 0.3956(5) 0.0005(4) 0.4030(3) 0.0218(9) Uani d . 1 . C
  H38 0.4489 0.0360 0.3681 0.026 Uiso calc R 1 . H
  C39 0.4728(5) -0.0319(4) 0.4756(3) 0.0238(9) Uani d . 1 . C
  H39 0.5794 -0.0203 0.4899 0.029 Uiso calc R 1 . H
  C40 0.3949(6) -0.0811(4) 0.5274(3) 0.0229(9) Uani d . 1 . C
  H40 0.4480 -0.1047 0.5767 0.028 Uiso calc R 1 . H
  C41 0.2398(6) -0.0956(4) 0.5068(3) 0.0243(9) Uani d . 1 . C
  H41 0.1855 -0.1262 0.5429 0.029 Uiso calc R 1 . H
  C42 0.1625(5) -0.0660(4) 0.4340(2) 0.0197(9) Uani d . 1 . C
  H42 0.0560 -0.0780 0.4201 0.024 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Pt1 0.01455(6) 0.01179(5) 0.01223(6) -0.00073(9) 0.00328(4) -0.00093(8)
  S1 0.0251(6) 0.0162(4) 0.0182(5) -0.0057(4) 0.0078(4) -0.0017(4)
  S2 0.0186(5) 0.0155(4) 0.0140(5) -0.0002(4) 0.0040(4) -0.0022(3)
  C1 0.017(2) 0.0204(18) 0.019(2) 0.0048(16) 0.0067(18) 0.0062(16)
  C2 0.013(2) 0.018(2) 0.022(3) 0.0029(17) 0.0049(18) 0.0064(18)
  C3 0.028(3) 0.0208(19) 0.023(3) 0.0071(19) 0.009(2) -0.0010(18)
  C4 0.035(3) 0.031(2) 0.027(3) 0.009(2) 0.018(2) 0.0076(19)
  C5 0.034(3) 0.028(2) 0.033(3) 0.003(2) 0.020(2) 0.012(2)
  C6 0.026(3) 0.0205(19) 0.028(3) -0.0066(18) 0.008(2) 0.0029(18)
  P1 0.0194(6) 0.0130(4) 0.0150(5) -0.0002(4) 0.0046(4) -0.0015(4)
  C7 0.021(2) 0.0187(18) 0.016(2) -0.0064(16) 0.0055(17) -0.0030(15)
  C8 0.027(3) 0.0183(18) 0.033(3) -0.0054(17) 0.012(2) -0.0079(18)
  C9 0.047(4) 0.024(2) 0.039(3) -0.014(2) 0.009(3) -0.015(2)
  C10 0.035(3) 0.039(3) 0.028(3) -0.019(2) 0.003(2) -0.008(2)
  C11 0.028(3) 0.040(2) 0.018(2) -0.005(2) 0.002(2) 0.002(2)
  C12 0.026(3) 0.0224(19) 0.021(2) -0.0020(18) 0.0061(19) 0.0016(17)
  C13 0.028(3) 0.0147(19) 0.017(2) 0.0010(18) 0.008(2) -0.0049(17)
  C14 0.033(3) 0.024(2) 0.021(2) 0.000(2) 0.007(2) -0.0044(18)
  C15 0.041(3) 0.034(2) 0.018(2) 0.004(2) 0.008(2) 0.0014(19)
  C16 0.054(4) 0.034(2) 0.027(3) -0.001(2) 0.024(3) 0.001(2)
  C17 0.034(3) 0.030(2) 0.035(3) -0.004(2) 0.019(2) -0.001(2)
  C18 0.027(3) 0.023(2) 0.027(3) -0.0025(18) 0.009(2) -0.0044(18)
  C19 0.023(2) 0.0154(17) 0.022(2) -0.0024(16) -0.0002(18) -0.0039(16)
  C20 0.032(3) 0.025(2) 0.027(3) 0.0057(19) 0.006(2) 0.0004(18)
  C21 0.031(3) 0.030(2) 0.046(3) 0.011(2) 0.007(3) -0.007(2)
  C22 0.027(3) 0.024(2) 0.045(3) 0.007(2) -0.004(2) 0.004(2)
  C23 0.033(3) 0.037(3) 0.034(3) 0.006(2) 0.001(2) 0.010(2)
  C24 0.031(3) 0.033(2) 0.022(2) 0.004(2) 0.005(2) 0.0058(19)
  P2 0.0141(5) 0.0112(4) 0.0130(5) -0.0003(4) 0.0017(4) -0.0004(4)
  C25 0.011(2) 0.0200(18) 0.0123(19) 0.0027(16) 0.0009(16) -0.0008(15)
  C26 0.018(2) 0.0200(18) 0.023(2) 0.0008(16) -0.0009(18) 0.0028(16)
  C27 0.016(2) 0.027(2) 0.030(3) -0.0045(18) 0.0046(19) 0.0016(18)
  C28 0.015(2) 0.039(2) 0.024(2) 0.000(2) 0.0067(19) -0.003(2)
  C29 0.021(2) 0.026(2) 0.026(3) 0.0103(18) 0.0032(17) 0.0003(18)
  C30 0.026(3) 0.0161(17) 0.016(2) 0.0013(16) 0.0017(18) 0.0002(16)
  C31 0.016(2) 0.0127(16) 0.018(2) -0.0027(13) 0.0032(16) -0.0005(15)
  C32 0.025(2) 0.0188(18) 0.019(2) 0.0015(17) 0.0034(18) -0.0017(16)
  C33 0.032(3) 0.026(2) 0.018(2) -0.0003(19) 0.0015(19) -0.0066(18)
  C34 0.036(3) 0.0169(19) 0.038(3) -0.0006(19) 0.010(2) -0.0093(19)
  C35 0.030(3) 0.022(2) 0.035(3) 0.0097(19) 0.004(2) 0.0006(19)
  C36 0.021(2) 0.022(2) 0.024(2) 0.0009(17) 0.0034(18) -0.0011(17)
  C37 0.016(2) 0.0147(17) 0.013(2) 0.0025(15) 0.0014(16) -0.0003(14)
  C38 0.020(2) 0.0247(19) 0.020(2) -0.0024(17) 0.0032(18) -0.0026(17)
  C39 0.017(2) 0.027(2) 0.023(2) 0.0000(17) -0.0051(18) 0.0025(17)
  C40 0.029(3) 0.0222(19) 0.015(2) -0.0021(18) 0.0000(18) -0.0015(17)
  C41 0.027(3) 0.028(2) 0.018(2) -0.0035(19) 0.0049(19) 0.0019(18)
  C42 0.020(2) 0.0217(18) 0.017(2) -0.0041(16) 0.0018(17) -0.0010(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Pt1 P2 . 2.2730(10) y
  Pt1 P1 . 2.2930(11) y
  Pt1 S2 . 2.3070(10) y
  Pt1 S1 . 2.3082(10) y
  S1 C1 . 1.745(4) ?
  S2 C2 . 1.761(5) ?
  C1 C2 . 1.397(7) ?
  C1 C6 . 1.403(6) ?
  C2 C3 . 1.387(7) ?
  C3 C4 . 1.397(7) ?
  C4 C5 . 1.390(7) ?
  C5 C6 . 1.376(7) ?
  P1 C19 . 1.830(5) ?
  P1 C7 . 1.831(4) ?
  P1 C13 . 1.846(5) ?
  C7 C12 . 1.395(7) ?
  C7 C8 . 1.398(6) ?
  C8 C9 . 1.394(7) ?
  C9 C10 . 1.383(9) ?
  C10 C11 . 1.400(7) ?
  C11 C12 . 1.386(7) ?
  C13 C14 . 1.386(7) ?
  C13 C18 . 1.393(8) ?
  C14 C15 . 1.390(7) ?
  C15 C16 . 1.385(9) ?
  C16 C17 . 1.385(8) ?
  C17 C18 . 1.403(7) ?
  C19 C24 . 1.399(6) ?
  C19 C20 . 1.402(7) ?
  C20 C21 . 1.380(7) ?
  C21 C22 . 1.374(8) ?
  C22 C23 . 1.378(8) ?
  C23 C24 . 1.385(7) ?
  P2 C25 . 1.820(5) ?
  P2 C37 . 1.829(4) ?
  P2 C31 . 1.835(4) ?
  C25 C26 . 1.391(6) ?
  C25 C30 . 1.406(6) ?
  C26 C27 . 1.387(6) ?
  C27 C28 . 1.388(7) ?
  C28 C29 . 1.383(7) ?
  C29 C30 . 1.382(7) ?
  C31 C36 . 1.387(6) ?
  C31 C32 . 1.394(6) ?
  C32 C33 . 1.389(6) ?
  C33 C34 . 1.386(7) ?
  C34 C35 . 1.385(8) ?
  C35 C36 . 1.386(6) ?
  C37 C42 . 1.377(6) ?
  C37 C38 . 1.404(6) ?
  C38 C39 . 1.388(6) ?
  C39 C40 . 1.387(7) ?
  C40 C41 . 1.379(7) ?
  C41 C42 . 1.385(6) ?