#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008802.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_2008802
_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_moiety  'C42 H70 O2 P2 Pt, 0.5(C6 H14)'
_chemical_formula_sum  'C45 H77 O2 P2 Pt'
_chemical_formula_iupac  '[Pt(C6 H4 O2 )(C18 H33 P)2 ] ,0.5C6 H14 '
_chemical_formula_weight  907.10
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.338(2)
_cell_length_b  16.142(3)
_cell_length_c  26.162(4)
_cell_angle_alpha  90.00
_cell_angle_beta  93.952(10)
_cell_angle_gamma  90.00
_cell_volume  4355.7(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.383
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  0.0558
_refine_ls_wR_factor_obs  0.0767
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Pt1 -0.16125(3) -0.29681(2) -0.177015(12) 0.02511(11) Uani d . 1 . . Pt
  P1 -0.0750(2) -0.35068(13) -0.10232(8) 0.0251(5) Uani d . 1 . . P
  O1 -0.3083(5) -0.3798(3) -0.16823(19) 0.0335(15) Uani d . 1 . . O
  C1 -0.3992(8) -0.3711(5) -0.2068(3) 0.028(2) Uani d . 1 . . C
  P2 -0.0334(2) -0.19022(13) -0.19901(7) 0.0254(5) Uani d . 1 . . P
  O2 -0.2664(5) -0.2726(3) -0.24389(19) 0.0324(15) Uani d . 1 . . O
  C2 -0.5145(8) -0.4159(5) -0.2073(3) 0.032(2) Uani d . 1 . . C
  H2A -0.5296 -0.4527 -0.1800 0.038 Uiso calc R 1 . . H
  C3 -0.6069(9) -0.4065(5) -0.2479(3) 0.041(2) Uani d . 1 . . C
  H3A -0.6857 -0.4369 -0.2484 0.049 Uiso calc R 1 . . H
  C4 -0.5849(9) -0.3528(5) -0.2878(3) 0.040(2) Uani d . 1 . . C
  H4A -0.6488 -0.3464 -0.3154 0.048 Uiso calc R 1 . . H
  C5 -0.4693(8) -0.3082(5) -0.2876(3) 0.034(2) Uani d . 1 . . C
  H5A -0.4536 -0.2725 -0.3154 0.041 Uiso calc R 1 . . H
  C6 -0.3778(8) -0.3162(5) -0.2470(3) 0.027(2) Uani d . 1 . . C
  C7 0.0525(7) -0.2976(5) -0.0608(3) 0.0266(18) Uani d . 1 . . C
  H7A 0.1190 -0.2790 -0.0843 0.032 Uiso calc R 1 . . H
  C8 0.0022(8) -0.2186(4) -0.0372(3) 0.033(2) Uani d . 1 . . C
  H8A -0.0436 -0.1850 -0.0644 0.040 Uiso calc R 1 . . H
  H8B -0.0611 -0.2335 -0.0120 0.040 Uiso calc R 1 . . H
  C9 0.1102(9) -0.1670(5) -0.0107(3) 0.042(2) Uani d . 1 . . C
  H9A 0.0729 -0.1172 0.0048 0.051 Uiso calc R 1 . . H
  H9B 0.1706 -0.1484 -0.0361 0.051 Uiso calc R 1 . . H
  C10 0.1836(9) -0.2182(5) 0.0308(3) 0.045(3) Uani d . 1 . . C
  H10A 0.2578 -0.1856 0.0460 0.054 Uiso calc R 1 . . H
  H10B 0.1255 -0.2307 0.0584 0.054 Uiso calc R 1 . . H
  C11 0.2330(8) -0.2983(6) 0.0095(3) 0.041(2) Uani d . 1 . . C
  H11A 0.2729 -0.3319 0.0381 0.049 Uiso calc R 1 . . H
  H11B 0.3014 -0.2855 -0.0140 0.049 Uiso calc R 1 . . H
  C12 0.1264(8) -0.3495(5) -0.0194(3) 0.033(2) Uani d . 1 . . C
  H12A 0.1659 -0.3980 -0.0355 0.040 Uiso calc R 1 . . H
  H12B 0.0652 -0.3703 0.0051 0.040 Uiso calc R 1 . . H
  C13 -0.2141(8) -0.3713(5) -0.0636(3) 0.031(2) Uani d . 1 . . C
  H13A -0.2691 -0.4096 -0.0859 0.037 Uiso calc R 1 . . H
  C14 -0.3033(8) -0.2980(6) -0.0568(3) 0.040(2) Uani d . 1 . . C
  H14A -0.2589 -0.2573 -0.0333 0.048 Uiso calc R 1 . . H
  H14B -0.3225 -0.2704 -0.0903 0.048 Uiso calc R 1 . . H
  C15 -0.4282(8) -0.3246(6) -0.0354(4) 0.052(3) Uani d . 1 . . C
  H15A -0.4789 -0.2746 -0.0277 0.063 Uiso calc R 1 . . H
  H15B -0.4796 -0.3568 -0.0619 0.063 Uiso calc R 1 . . H
  C16 -0.4085(9) -0.3762(6) 0.0123(4) 0.049(3) Uani d . 1 . . C
  H16A -0.4934 -0.3972 0.0220 0.059 Uiso calc R 1 . . H
  H16B -0.3712 -0.3413 0.0407 0.059 Uiso calc R 1 . . H
  C17 -0.3190(9) -0.4485(5) 0.0044(3) 0.042(2) Uani d . 1 . . C
  H17A -0.3615 -0.4871 -0.0210 0.050 Uiso calc R 1 . . H
  H17B -0.3030 -0.4788 0.0371 0.050 Uiso calc R 1 . . H
  C18 -0.1903(8) -0.4202(5) -0.0144(3) 0.043(3) Uani d . 1 . . C
  H18A -0.1441 -0.3852 0.0120 0.051 Uiso calc R 1 . . H
  H18B -0.1354 -0.4690 -0.0205 0.051 Uiso calc R 1 . . H
  C19 -0.0067(8) -0.4553(5) -0.1124(3) 0.027(2) Uani d . 1 . . C
  H19A 0.0214 -0.4777 -0.0778 0.033 Uiso calc R 1 . . H
  C20 0.1149(8) -0.4521(5) -0.1432(3) 0.029(2) Uani d . 1 . . C
  H20A 0.0916 -0.4264 -0.1769 0.035 Uiso calc R 1 . . H
  H20B 0.1805 -0.4163 -0.1248 0.035 Uiso calc R 1 . . H
  C21 0.1752(9) -0.5368(5) -0.1517(3) 0.040(2) Uani d . 1 . . C
  H21A 0.2465 -0.5309 -0.1749 0.048 Uiso calc R 1 . . H
  H21B 0.2123 -0.5590 -0.1186 0.048 Uiso calc R 1 . . H
  C22 0.0747(9) -0.5967(6) -0.1750(3) 0.049(3) Uani d . 1 . . C
  H22A 0.1140 -0.6524 -0.1770 0.059 Uiso calc R 1 . . H
  H22B 0.0479 -0.5788 -0.2104 0.059 Uiso calc R 1 . . H
  C23 -0.0444(9) -0.6020(5) -0.1442(4) 0.045(3) Uani d . 1 . . C
  H23A -0.0197 -0.6265 -0.1102 0.054 Uiso calc R 1 . . H
  H23B -0.1094 -0.6388 -0.1621 0.054 Uiso calc R 1 . . H
  C24 -0.1044(9) -0.5168(5) -0.1370(4) 0.042(3) Uani d . 1 . . C
  H24A -0.1383 -0.4952 -0.1707 0.050 Uiso calc R 1 . . H
  H24B -0.1783 -0.5222 -0.1150 0.050 Uiso calc R 1 . . H
  C25 -0.1155(8) -0.0891(4) -0.1901(3) 0.026(2) Uani d . 1 . . C
  H25A -0.0684 -0.0462 -0.2092 0.031 Uiso calc R 1 . . H
  C26 -0.1104(8) -0.0631(5) -0.1339(3) 0.033(2) Uani d . 1 . . C
  H26A -0.1601 -0.1033 -0.1144 0.039 Uiso calc R 1 . . H
  H26B -0.0193 -0.0641 -0.1195 0.039 Uiso calc R 1 . . H
  C27 -0.1662(9) 0.0236(5) -0.1273(3) 0.039(2) Uani d . 1 . . C
  H27A -0.1610 0.0382 -0.0905 0.047 Uiso calc R 1 . . H
  H27B -0.1138 0.0643 -0.1453 0.047 Uiso calc R 1 . . H
  C28 -0.3038(9) 0.0283(5) -0.1482(3) 0.040(2) Uani d . 1 . . C
  H28A -0.3353 0.0861 -0.1460 0.048 Uiso calc R 1 . . H
  H28B -0.3584 -0.0072 -0.1276 0.048 Uiso calc R 1 . . H
  C29 -0.3154(9) -0.0004(5) -0.2042(3) 0.040(2) Uani d . 1 . . C
  H29A -0.4078 -0.0002 -0.2169 0.049 Uiso calc R 1 . . H
  H29B -0.2687 0.0390 -0.2253 0.049 Uiso calc R 1 . . H
  C30 -0.2601(8) -0.0866(5) -0.2102(3) 0.033(2) Uani d . 1 . . C
  H30A -0.2680 -0.1026 -0.2468 0.040 Uiso calc R 1 . . H
  H30B -0.3102 -0.1268 -0.1909 0.040 Uiso calc R 1 . . H
  C31 0.1318(8) -0.1720(5) -0.1682(3) 0.028(2) Uani d . 1 . . C
  H31A 0.1219 -0.1716 -0.1305 0.034 Uiso calc R 1 . . H
  C32 0.2264(8) -0.2409(5) -0.1775(3) 0.027(2) Uani d . 1 . . C
  H32A 0.2439 -0.2419 -0.2142 0.033 Uiso calc R 1 . . H
  H32B 0.1872 -0.2947 -0.1690 0.033 Uiso calc R 1 . . H
  C33 0.3543(8) -0.2297(5) -0.1451(3) 0.037(2) Uani d . 1 . . C
  H33A 0.3375 -0.2319 -0.1083 0.044 Uiso calc R 1 . . H
  H33B 0.4138 -0.2756 -0.1522 0.044 Uiso calc R 1 . . H
  C34 0.4177(8) -0.1483(5) -0.1565(4) 0.044(3) Uani d . 1 . . C
  H34A 0.4443 -0.1486 -0.1921 0.053 Uiso calc R 1 . . H
  H34B 0.4965 -0.1410 -0.1332 0.053 Uiso calc R 1 . . H
  C35 0.3245(8) -0.0763(5) -0.1495(3) 0.038(2) Uani d . 1 . . C
  H35A 0.3654 -0.0242 -0.1601 0.046 Uiso calc R 1 . . H
  H35B 0.3085 -0.0712 -0.1127 0.046 Uiso calc R 1 . . H
  C36 0.1942(8) -0.0876(5) -0.1807(3) 0.034(2) Uani d . 1 . . C
  H36A 0.2082 -0.0851 -0.2177 0.041 Uiso calc R 1 . . H
  H36B 0.1347 -0.0421 -0.1727 0.041 Uiso calc R 1 . . H
  C37 -0.0019(8) -0.1966(5) -0.2685(3) 0.033(2) Uani d . 1 . . C
  H37A 0.0852 -0.1702 -0.2700 0.039 Uiso calc R 1 . . H
  C38 0.0208(8) -0.2850(5) -0.2856(3) 0.031(2) Uani d . 1 . . C
  H38A 0.0901 -0.3102 -0.2627 0.037 Uiso calc R 1 . . H
  H38B -0.0594 -0.3176 -0.2824 0.037 Uiso calc R 1 . . H
  C39 0.0591(10) -0.2901(6) -0.3404(3) 0.054(3) Uani d . 1 . . C
  H39A 0.1493 -0.2701 -0.3417 0.064 Uiso calc R 1 . . H
  H39B 0.0570 -0.3488 -0.3513 0.064 Uiso calc R 1 . . H
  C40 -0.0242(12) -0.2422(6) -0.3763(4) 0.070(4) Uani d . 1 . . C
  H40A -0.1112 -0.2681 -0.3796 0.083 Uiso calc R 1 . . H
  H40B 0.0118 -0.2439 -0.4104 0.083 Uiso calc R 1 . . H
  C41 -0.0376(10) -0.1524(6) -0.3600(3) 0.052(3) Uani d . 1 . . C
  H41A 0.0472 -0.1240 -0.3607 0.062 Uiso calc R 1 . . H
  H41B -0.1003 -0.1235 -0.3841 0.062 Uiso calc R 1 . . H
  C42 -0.0841(11) -0.1490(6) -0.3062(3) 0.061(3) Uani d . 1 . . C
  H42A -0.0863 -0.0904 -0.2950 0.073 Uiso calc R 1 . . H
  H42B -0.1737 -0.1707 -0.3070 0.073 Uiso calc R 1 . . H
  C43 -0.2401(18) -0.0874(11) 0.0396(7) 0.183(9) Uani d D 1 . . C
  H43A -0.2201 -0.1446 0.0500 0.275 Uiso calc R 1 . . H
  H43B -0.2160 -0.0499 0.0681 0.275 Uiso calc R 1 . . H
  H43C -0.1912 -0.0729 0.0101 0.275 Uiso calc R 1 . . H
  C44 -0.382(2) -0.0797(12) 0.0253(8) 0.188(10) Uani d D 1 . . C
  H44A -0.4053 -0.1218 -0.0013 0.225 Uiso calc R 1 . . H
  H44B -0.4290 -0.0940 0.0558 0.225 Uiso calc R 1 . . H
  C45 -0.4299(19) 0.0008(14) 0.0062(8) 0.176(11) Uani d D 1 . . C
  H45A -0.3855 0.0158 -0.0249 0.263 Uiso calc R 1 . . H
  H45B -0.4091 0.0438 0.0325 0.263 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 0.0255(2) 0.0256(2) 0.0241(2) -0.0043(2) 0.00107(12) 0.0024(2)
  P1 0.0284(14) 0.0245(12) 0.0224(12) -0.0024(11) 0.0019(10) 0.0029(10)
  O1 0.036(4) 0.042(4) 0.021(3) -0.014(3) -0.006(3) 0.012(3)
  C1 0.030(6) 0.023(5) 0.030(5) 0.002(4) 0.001(4) -0.011(4)
  P2 0.0272(13) 0.0278(13) 0.0213(11) -0.0047(11) 0.0034(9) 0.0020(10)
  O2 0.034(4) 0.033(4) 0.029(3) -0.010(3) -0.005(3) 0.004(2)
  C2 0.034(6) 0.032(5) 0.030(5) -0.004(5) 0.000(4) -0.012(4)
  C3 0.037(6) 0.031(5) 0.054(7) -0.005(5) 0.006(5) -0.016(5)
  C4 0.033(6) 0.043(6) 0.042(6) 0.003(5) -0.009(5) -0.010(5)
  C5 0.034(5) 0.028(5) 0.039(5) 0.006(5) -0.007(4) 0.004(4)
  C6 0.030(5) 0.023(5) 0.027(5) 0.003(4) -0.003(4) -0.006(4)
  C7 0.022(4) 0.033(4) 0.026(4) -0.007(5) 0.008(4) 0.002(4)
  C8 0.039(6) 0.028(5) 0.032(5) 0.008(5) -0.001(4) -0.001(4)
  C9 0.043(6) 0.039(5) 0.045(6) -0.008(5) -0.002(5) -0.007(5)
  C10 0.042(6) 0.048(6) 0.044(6) -0.016(5) -0.002(5) -0.018(5)
  C11 0.040(6) 0.049(5) 0.034(5) 0.004(6) -0.002(4) 0.002(5)
  C12 0.039(6) 0.032(5) 0.026(5) 0.005(5) -0.003(4) 0.003(4)
  C13 0.027(5) 0.035(5) 0.031(5) 0.003(4) 0.006(4) 0.008(4)
  C14 0.028(5) 0.036(5) 0.056(6) 0.001(6) 0.009(4) 0.005(5)
  C15 0.028(6) 0.070(7) 0.059(7) 0.013(5) 0.014(5) 0.017(5)
  C16 0.027(6) 0.057(7) 0.067(7) -0.006(5) 0.024(5) 0.017(6)
  C17 0.045(6) 0.041(6) 0.040(6) 0.003(5) 0.006(5) 0.001(5)
  C18 0.036(6) 0.056(6) 0.038(6) 0.001(5) 0.013(5) 0.015(5)
  C19 0.031(5) 0.027(5) 0.024(5) 0.005(4) 0.008(4) 0.000(4)
  C20 0.031(6) 0.029(5) 0.028(5) 0.000(4) 0.006(4) -0.002(4)
  C21 0.042(6) 0.036(5) 0.042(6) 0.002(5) 0.007(5) -0.007(4)
  C22 0.052(7) 0.045(6) 0.049(6) 0.009(6) -0.008(5) -0.011(5)
  C23 0.033(6) 0.031(5) 0.070(7) -0.001(5) -0.004(5) -0.014(5)
  C24 0.031(6) 0.032(5) 0.062(7) 0.004(5) 0.006(5) -0.005(5)
  C25 0.026(5) 0.019(5) 0.034(5) 0.010(4) 0.005(4) 0.003(4)
  C26 0.033(6) 0.033(5) 0.032(5) 0.002(5) -0.003(4) -0.005(4)
  C27 0.043(6) 0.026(5) 0.048(6) 0.006(5) 0.006(5) -0.006(4)
  C28 0.044(7) 0.033(5) 0.043(6) 0.012(5) 0.001(5) -0.004(4)
  C29 0.033(6) 0.034(5) 0.054(6) 0.007(5) 0.000(5) 0.001(5)
  C30 0.026(5) 0.038(5) 0.037(6) 0.011(5) 0.000(4) 0.000(4)
  C31 0.030(5) 0.031(5) 0.022(5) 0.001(4) -0.002(4) 0.001(4)
  C32 0.027(5) 0.031(5) 0.025(5) -0.007(4) 0.010(4) 0.000(4)
  C33 0.023(5) 0.048(6) 0.039(6) 0.010(5) 0.004(4) -0.010(4)
  C34 0.022(6) 0.044(6) 0.065(7) -0.011(5) -0.005(5) 0.000(5)
  C35 0.035(6) 0.033(5) 0.046(6) -0.010(5) -0.005(5) 0.002(4)
  C36 0.033(6) 0.028(5) 0.041(6) -0.006(5) 0.001(5) 0.002(4)
  C37 0.042(5) 0.032(5) 0.023(4) 0.001(5) -0.004(4) 0.004(4)
  C38 0.040(5) 0.024(5) 0.027(5) 0.001(5) -0.004(4) 0.004(4)
  C39 0.074(8) 0.049(6) 0.039(6) 0.005(7) 0.014(5) -0.002(6)
  C40 0.109(11) 0.056(7) 0.044(7) 0.036(7) 0.011(7) 0.000(6)
  C41 0.070(8) 0.059(7) 0.029(6) 0.012(6) 0.016(5) 0.016(5)
  C42 0.089(9) 0.056(7) 0.037(6) 0.012(7) 0.009(6) 0.006(5)
  C43 0.20(2)  0.169(18) 0.19(2)  -0.030(19) 0.054(18) -0.125(15)
  C44 0.24(3)  0.133(18) 0.19(2)  -0.03(2)  -0.05(2)  -0.028(16)
  C45 0.26(4)  0.160(16) 0.093(14) -0.05(3)  -0.032(19) -0.049(12)
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 O2 . 2.033(5) y
  Pt1 O1 . 2.051(5) y
  Pt1 P1 . 2.265(2) y
  Pt1 P2 . 2.268(2) y
  P1 C13 . 1.845(8) ?
  P1 C19 . 1.857(7) ?
  P1 C7 . 1.859(7) ?
  O1 C1 . 1.337(9) ?
  C1 C2 . 1.392(10) ?
  C1 C6 . 1.404(10) ?
  P2 C31 . 1.860(8) ?
  P2 C25 . 1.862(7) ?
  P2 C37 . 1.871(7) ?
  O2 C6 . 1.348(9) ?
  C2 C3 . 1.387(11) ?
  C3 C4 . 1.388(11) ?
  C4 C5 . 1.395(11) ?
  C5 C6 . 1.380(10) ?
  C7 C8 . 1.523(10) ?
  C7 C12 . 1.531(10) ?
  C8 C9 . 1.522(10) ?
  C9 C10 . 1.524(11) ?
  C10 C11 . 1.510(11) ?
  C11 C12 . 1.535(10) ?
  C13 C18 . 1.516(10) ?
  C13 C14 . 1.520(10) ?
  C14 C15 . 1.505(10) ?
  C15 C16 . 1.503(11) ?
  C16 C17 . 1.512(11) ?
  C17 C18 . 1.520(11) ?
  C19 C24 . 1.526(10) ?
  C19 C20 . 1.539(10) ?
  C20 C21 . 1.525(10) ?
  C21 C22 . 1.516(11) ?
  C22 C23 . 1.520(11) ?
  C23 C24 . 1.526(10) ?
  C25 C26 . 1.528(10) ?
  C25 C30 . 1.551(10) ?
  C26 C27 . 1.527(10) ?
  C27 C28 . 1.490(11) ?
  C28 C29 . 1.534(11) ?
  C29 C30 . 1.516(10) ?
  C31 C32 . 1.511(10) ?
  C31 C36 . 1.552(10) ?
  C32 C33 . 1.532(10) ?
  C33 C34 . 1.507(10) ?
  C34 C35 . 1.529(11) ?
  C35 C36 . 1.537(10) ?
  C37 C42 . 1.474(11) ?
  C37 C38 . 1.519(10) ?
  C38 C39 . 1.515(10) ?
  C39 C40 . 1.452(12) ?
  C40 C41 . 1.521(11) ?
  C41 C42 . 1.519(11) ?
  C43 C44 . 1.48(2) ?
  C44 C45 . 1.44(2) ?
  C45 C45 3_455 1.47(4) ?