#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008800.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_2008800
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1272
_journal_page_last  1275
_publ_section_title
;
Three Pt^II^ catecholate and 1,2-dithiocatecholate complexes
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_[local]_cod_cif_authors_sg_H-M  'P n'
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 H34 O2 P2 Pt'
_chemical_formula_sum  'C42 H34 O2 P2 Pt'
_chemical_formula_iupac  '[Pt(C6 H4 O2 )(C18 H15 P)2 ]'
_chemical_formula_weight  827.72
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a  9.0064(14)
_cell_length_b  10.8717(11)
_cell_length_c  17.585(2)
_cell_angle_alpha  90.00
_cell_angle_beta  103.717(11)
_cell_angle_gamma  90.00
_cell_volume  1672.7(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.643
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  0.0348
_refine_ls_wR_factor_obs  0.0797
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 0.44310(3) 1.30649(2) 0.34340(2) 0.01526(8) Uani d . 1 . . Pt
  O1 0.5424(7) 1.1503(5) 0.3117(4) 0.0210(13) Uani d . 1 . . O
  O2 0.4923(7) 1.3753(5) 0.2441(3) 0.0180(12) Uani d . 1 . . O
  P1 0.3790(3) 1.1882(2) 0.43573(13) 0.0161(5) Uani d . 1 . . P
  P2 0.3578(3) 1.48497(18) 0.38067(13) 0.0149(4) Uani d . 1 . . P
  C1 0.5853(11) 1.1697(8) 0.2445(5) 0.0186(19) Uani d . 1 . . C
  C2 0.6599(9) 1.0805(8) 0.2130(5) 0.0209(18) Uani d . 1 . . C
  H2A 0.6869 1.0054 0.2403 0.025 Uiso calc R 1 . . H
  C3 0.6964(11) 1.0989(8) 0.1413(6) 0.029(2) Uani d . 1 . . C
  H3A 0.7474 1.0364 0.1195 0.035 Uiso calc R 1 . . H
  C4 0.6575(11) 1.2100(8) 0.1016(6) 0.026(2) Uani d . 1 . . C
  H4A 0.6765 1.2220 0.0512 0.031 Uiso calc R 1 . . H
  C5 0.5904(11) 1.3032(9) 0.1368(6) 0.0236(19) Uani d . 1 . . C
  H5A 0.5696 1.3802 0.1109 0.028 Uiso calc R 1 . . H
  C6 0.5533(9) 1.2870(8) 0.2082(5) 0.0159(17) Uani d . 1 . . C
  C7 0.5391(10) 1.0903(7) 0.4830(5) 0.0194(18) Uani d . 1 . . C
  C8 0.5160(11) 0.9791(8) 0.5177(6) 0.032(2) Uani d . 1 . . C
  H8A 0.4148 0.9497 0.5127 0.039 Uiso calc R 1 . . H
  C9 0.6362(12) 0.9115(9) 0.5587(6) 0.036(2) Uani d . 1 . . C
  H9A 0.6180 0.8368 0.5831 0.043 Uiso calc R 1 . . H
  C10 0.7860(11) 0.9518(8) 0.5650(6) 0.030(2) Uani d . 1 . . C
  H10A 0.8696 0.9033 0.5922 0.036 Uiso calc R 1 . . H
  C11 0.8120(11) 1.0624(9) 0.5316(5) 0.029(2) Uani d . 1 . . C
  H11A 0.9138 1.0908 0.5370 0.035 Uiso calc R 1 . . H
  C12 0.6903(11) 1.1323(8) 0.4900(5) 0.026(2) Uani d . 1 . . C
  H12A 0.7086 1.2077 0.4665 0.032 Uiso calc R 1 . . H
  C13 0.2287(9) 1.0822(7) 0.3872(5) 0.0186(17) Uani d . 1 . . C
  C14 0.2021(11) 1.0595(8) 0.3091(5) 0.026(2) Uani d . 1 . . C
  H14A 0.2623 1.1008 0.2794 0.032 Uiso calc R 1 . . H
  C15 0.0894(12) 0.9776(9) 0.2710(6) 0.034(2) Uani d . 1 . . C
  H15A 0.0761 0.9612 0.2167 0.040 Uiso calc R 1 . . H
  C16 -0.0046(11) 0.9196(8) 0.3140(6) 0.032(2) Uani d . 1 . . C
  H16A -0.0853 0.8670 0.2885 0.038 Uiso calc R 1 . . H
  C17 0.0220(11) 0.9401(8) 0.3932(6) 0.029(2) Uani d . 1 . . C
  H17A -0.0377 0.8979 0.4228 0.035 Uiso calc R 1 . . H
  C18 0.1348(10) 1.0216(7) 0.4308(5) 0.024(2) Uani d . 1 . . C
  H18A 0.1495 1.0369 0.4853 0.029 Uiso calc R 1 . . H
  C19 0.3160(10) 1.2526(8) 0.5185(6) 0.0188(19) Uani d . 1 . . C
  C20 0.4190(11) 1.2666(8) 0.5903(5) 0.0223(19) Uani d . 1 . . C
  H20A 0.5226 1.2426 0.5965 0.027 Uiso calc R 1 . . H
  C21 0.3696(12) 1.3165(8) 0.6541(5) 0.029(2) Uani d . 1 . . C
  H21A 0.4404 1.3283 0.7030 0.034 Uiso calc R 1 . . H
  C22 0.2152(13) 1.3489(9) 0.6451(6) 0.032(2) Uani d . 1 . . C
  H22A 0.1814 1.3824 0.6879 0.038 Uiso calc R 1 . . H
  C23 0.1133(12) 1.3318(8) 0.5742(6) 0.031(2) Uani d . 1 . . C
  H23A 0.0090 1.3537 0.5682 0.037 Uiso calc R 1 . . H
  C24 0.1617(11) 1.2829(8) 0.5115(5) 0.024(2) Uani d . 1 . . C
  H24A 0.0897 1.2697 0.4632 0.028 Uiso calc R 1 . . H
  C25 0.1516(10) 1.4944(7) 0.3661(5) 0.0189(18) Uani d . 1 . . C
  C26 0.0800(10) 1.6006(8) 0.3856(5) 0.026(2) Uani d . 1 . . C
  H26A 0.1394 1.6700 0.4070 0.031 Uiso calc R 1 . . H
  C27 -0.0799(10) 1.6040(8) 0.3733(6) 0.029(2) Uani d . 1 . . C
  H27A -0.1284 1.6749 0.3878 0.035 Uiso calc R 1 . . H
  C28 -0.1671(12) 1.5037(10) 0.3398(6) 0.033(2) Uani d . 1 . . C
  H28A -0.2751 1.5058 0.3321 0.039 Uiso calc R 1 . . H
  C29 -0.0985(10) 1.4025(9) 0.3181(6) 0.032(2) Uani d . 1 . . C
  H29A -0.1596 1.3357 0.2937 0.038 Uiso calc R 1 . . H
  C30 0.0615(10) 1.3953(8) 0.3313(5) 0.0232(19) Uani d . 1 . . C
  H30A 0.1082 1.3236 0.3166 0.028 Uiso calc R 1 . . H
  C31 0.4514(9) 1.5211(7) 0.4811(5) 0.0151(17) Uani d . 1 . . C
  C32 0.6128(10) 1.5085(8) 0.5009(5) 0.0231(19) Uani d . 1 . . C
  H32A 0.6638 1.4724 0.4650 0.028 Uiso calc R 1 . . H
  C33 0.6960(10) 1.5498(8) 0.5741(5) 0.026(2) Uani d . 1 . . C
  H33A 0.8043 1.5442 0.5868 0.031 Uiso calc R 1 . . H
  C34 0.6240(11) 1.5978(8) 0.6272(5) 0.026(2) Uani d . 1 . . C
  H34A 0.6821 1.6262 0.6764 0.031 Uiso calc R 1 . . H
  C35 0.4646(11) 1.6054(8) 0.6093(5) 0.025(2) Uani d . 1 . . C
  H35A 0.4137 1.6357 0.6470 0.030 Uiso calc R 1 . . H
  C36 0.3808(10) 1.5681(8) 0.5358(5) 0.0223(19) Uani d . 1 . . C
  H36A 0.2726 1.5753 0.5233 0.027 Uiso calc R 1 . . H
  C37 0.3981(9) 1.6212(7) 0.3284(5) 0.0200(19) Uani d . 1 . . C
  C38 0.3340(10) 1.6277(8) 0.2485(5) 0.0231(19) Uani d . 1 . . C
  H38A 0.2781 1.5595 0.2225 0.028 Uiso calc R 1 . . H
  C39 0.3501(11) 1.7314(9) 0.2066(5) 0.028(2) Uani d . 1 . . C
  H39A 0.3044 1.7344 0.1520 0.034 Uiso calc R 1 . . H
  C40 0.4322(12) 1.8312(8) 0.2428(6) 0.031(2) Uani d . 1 . . C
  H40A 0.4433 1.9027 0.2135 0.037 Uiso calc R 1 . . H
  C41 0.4971(13) 1.8258(8) 0.3212(6) 0.034(2) Uani d . 1 . . C
  H41A 0.5549 1.8939 0.3461 0.041 Uiso calc R 1 . . H
  C42 0.4804(12) 1.7220(8) 0.3659(5) 0.029(2) Uani d . 1 . . C
  H42A 0.5242 1.7203 0.4207 0.035 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 0.01405(12) 0.01305(11) 0.02009(13) 0.0003(3) 0.00683(9) 0.0007(3)
  O1 0.023(3) 0.018(3) 0.025(3) 0.004(3) 0.012(3) -0.003(3)
  O2 0.019(3) 0.017(3) 0.020(3) -0.001(2) 0.011(2) -0.003(2)
  P1 0.0166(12) 0.0152(10) 0.0174(12) 0.0004(10) 0.0054(10) 0.0004(9)
  P2 0.0140(10) 0.0121(9) 0.0196(11) 0.0003(8) 0.0057(8) 0.0007(8)
  C1 0.013(5) 0.023(5) 0.018(4) -0.002(4) 0.000(4) -0.004(3)
  C2 0.017(4) 0.021(4) 0.028(5) 0.003(4) 0.011(4) -0.003(4)
  C3 0.025(5) 0.022(5) 0.044(6) 0.002(4) 0.015(4) -0.005(4)
  C4 0.026(5) 0.024(5) 0.028(5) -0.004(4) 0.011(4) -0.001(4)
  C5 0.020(5) 0.030(5) 0.027(5) -0.004(4) 0.016(4) -0.001(4)
  C6 0.011(4) 0.022(5) 0.014(4) -0.005(3) 0.002(3) -0.006(3)
  C7 0.019(4) 0.016(4) 0.024(4) 0.000(4) 0.007(4) 0.000(3)
  C8 0.023(5) 0.021(4) 0.052(6) 0.000(4) 0.007(5) 0.014(4)
  C9 0.039(6) 0.022(5) 0.046(6) 0.012(5) 0.008(5) 0.016(4)
  C10 0.025(5) 0.023(5) 0.039(6) 0.006(4) 0.000(4) 0.004(4)
  C11 0.017(5) 0.034(5) 0.037(5) 0.003(4) 0.007(4) 0.000(4)
  C12 0.025(5) 0.021(4) 0.034(5) -0.004(4) 0.008(4) 0.003(4)
  C13 0.015(4) 0.018(4) 0.024(4) 0.000(3) 0.006(3) -0.005(3)
  C14 0.024(5) 0.023(4) 0.035(5) -0.003(4) 0.011(4) 0.002(4)
  C15 0.029(6) 0.039(6) 0.031(5) -0.004(5) 0.003(4) -0.005(4)
  C16 0.023(5) 0.021(4) 0.049(6) -0.002(4) 0.003(4) -0.010(4)
  C17 0.026(5) 0.023(5) 0.042(6) -0.003(4) 0.016(4) -0.001(4)
  C18 0.024(5) 0.018(4) 0.032(5) -0.004(4) 0.009(4) 0.000(4)
  C19 0.019(5) 0.015(4) 0.027(6) 0.004(4) 0.015(4) -0.001(4)
  C20 0.027(5) 0.023(4) 0.019(4) -0.002(4) 0.010(4) 0.001(3)
  C21 0.041(6) 0.029(5) 0.017(4) -0.008(5) 0.010(4) -0.004(4)
  C22 0.045(6) 0.027(5) 0.031(5) -0.007(5) 0.023(5) -0.005(4)
  C23 0.035(6) 0.027(5) 0.038(6) -0.002(4) 0.024(5) -0.002(4)
  C24 0.019(5) 0.023(5) 0.029(5) 0.001(4) 0.005(4) 0.003(4)
  C25 0.017(5) 0.017(4) 0.022(5) -0.001(4) 0.005(4) 0.004(3)
  C26 0.021(5) 0.017(4) 0.039(5) 0.001(4) 0.006(4) 0.000(4)
  C27 0.018(5) 0.025(4) 0.046(6) 0.005(4) 0.014(4) 0.001(4)
  C28 0.014(5) 0.046(6) 0.038(6) 0.000(5) 0.007(4) 0.004(5)
  C29 0.014(5) 0.033(5) 0.045(7) -0.011(4) 0.001(4) 0.009(4)
  C30 0.019(5) 0.021(4) 0.028(5) -0.003(4) 0.003(4) -0.002(4)
  C31 0.014(4) 0.011(4) 0.020(4) 0.000(3) 0.002(3) 0.002(3)
  C32 0.021(5) 0.030(5) 0.021(5) -0.001(4) 0.009(4) 0.001(4)
  C33 0.013(4) 0.025(4) 0.036(5) -0.005(4) -0.003(4) 0.002(4)
  C34 0.029(5) 0.022(4) 0.018(4) 0.001(4) -0.011(4) 0.002(4)
  C35 0.032(5) 0.024(4) 0.018(4) 0.009(4) 0.007(4) 0.003(4)
  C36 0.018(4) 0.019(4) 0.029(5) 0.004(4) 0.005(4) 0.004(4)
  C37 0.012(5) 0.015(4) 0.035(6) 0.001(3) 0.009(4) -0.004(4)
  C38 0.022(5) 0.024(4) 0.024(5) -0.007(4) 0.008(4) -0.007(4)
  C39 0.028(5) 0.036(5) 0.020(5) -0.003(4) 0.003(4) 0.008(4)
  C40 0.035(6) 0.023(5) 0.035(5) -0.004(4) 0.010(5) 0.009(4)
  C41 0.040(6) 0.023(5) 0.036(6) -0.009(5) 0.002(4) 0.003(4)
  C42 0.035(7) 0.021(4) 0.030(6) -0.011(4) 0.008(4) 0.002(3)
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 . 2.042(6) y
  Pt1 O1 . 2.056(6) y
  Pt1 P2 . 2.241(2) y
  Pt1 P1 . 2.252(3) y
  O1 C1 . 1.344(11) ?
  O2 C6 . 1.337(10) ?
  P1 C19 . 1.823(10) ?
  P1 C7 . 1.826(8) ?
  P1 C13 . 1.827(8) ?
  P2 C31 . 1.810(8) ?
  P2 C25 . 1.817(9) ?
  P2 C37 . 1.824(9) ?
  C1 C2 . 1.370(12) ?
  C1 C6 . 1.425(12) ?
  C2 C3 . 1.390(12) ?
  C3 C4 . 1.397(12) ?
  C4 C5 . 1.397(12) ?
  C5 C6 . 1.385(13) ?
  C7 C8 . 1.392(11) ?
  C7 C12 . 1.414(12) ?
  C8 C9 . 1.365(12) ?
  C9 C10 . 1.398(14) ?
  C10 C11 . 1.383(13) ?
  C11 C12 . 1.390(12) ?
  C13 C14 . 1.360(12) ?
  C13 C18 . 1.430(12) ?
  C14 C15 . 1.396(13) ?
  C15 C16 . 1.410(14) ?
  C16 C17 . 1.375(13) ?
  C17 C18 . 1.392(12) ?
  C19 C20 . 1.387(12) ?
  C19 C24 . 1.405(13) ?
  C20 C21 . 1.409(12) ?
  C21 C22 . 1.406(15) ?
  C22 C23 . 1.374(13) ?
  C23 C24 . 1.384(13) ?
  C25 C30 . 1.400(12) ?
  C25 C26 . 1.404(12) ?
  C26 C27 . 1.405(13) ?
  C27 C28 . 1.391(14) ?
  C28 C29 . 1.360(15) ?
  C29 C30 . 1.407(13) ?
  C31 C36 . 1.371(12) ?
  C31 C32 . 1.419(12) ?
  C32 C33 . 1.400(12) ?
  C33 C34 . 1.361(13) ?
  C34 C35 . 1.397(13) ?
  C35 C36 . 1.394(12) ?
  C37 C38 . 1.389(12) ?
  C37 C42 . 1.398(11) ?
  C38 C39 . 1.373(12) ?
  C39 C40 . 1.381(13) ?
  C40 C41 . 1.366(13) ?
  C41 C42 . 1.404(12) ?
_cod_database_code 2008800