#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008291.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_2008291
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  347
_journal_page_last  349
_publ_section_title
;
Chiral bisphosphanes. V.
Chloro{rac,trans-1-[chloro(piperidin-1-yl)phosphino]-2-[bis(piperidin-1-yl)-
phosphino]cyclopentane-P,P'}neopentylplatinum(II) acetone solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Dahlenburg, Lutz'
  'Mertel, Stefan'
_chemical_formula_moiety  'C25 H49 Cl2 N3 P2 Pt, C3 H6 O'
_chemical_formula_sum  'C28 H55 Cl2 N3 O P2 Pt'
_chemical_formula_iupac  '[Pt Cl (C5 H11) (C20 H38 Cl N3 P2)], C3 H6 O1'
_chemical_formula_weight  777.68
_symmetry_cell_setting  monoclinic
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  9.830(3)
_cell_length_b  23.121(2)
_cell_length_c  15.7010(10)
_cell_angle_alpha  90.00
_cell_angle_beta  105.950(10)
_cell_angle_gamma  90.00
_cell_volume  3431.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.505
_diffrn_ambient_temperature  293(2)
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
  Pt 0.45629(5) 0.17606(2) 0.75008(3) 0.03761(14) Uani d . 1 . Pt
  Cl1 0.5875(3) 0.22068(14) 0.8850(2) 0.0622(10) Uani d . 1 . Cl
  Cl2 0.2310(3) 0.28621(15) 0.8106(2) 0.0652(10) Uani d . 1 . Cl
  P1 0.3166(3) 0.25628(13) 0.7109(2) 0.0402(8) Uani d . 1 . P
  P2 0.3055(3) 0.13398(13) 0.6359(2) 0.0385(8) Uani d . 1 . P
  N1 0.3806(9) 0.3123(4) 0.6718(6) 0.045(3) Uani d . 1 . N
  N2 0.2626(10) 0.0642(4) 0.6362(6) 0.047(3) Uani d . 1 . N
  N3 0.3396(8) 0.1411(4) 0.5393(6) 0.039(2) Uani d . 1 . N
  C1 0.5834(11) 0.1022(5) 0.7891(7) 0.052(3) Uani d . 1 . C
  H1A 0.6066(11) 0.1000(5) 0.8532(7) 0.067 Uiso calc R 1 . H
  H1B 0.5249(11) 0.0688(5) 0.7664(7) 0.067 Uiso calc R 1 . H
  C2 0.7229(14) 0.0948(6) 0.7632(8) 0.058(4) Uani d . 1 . C
  C3 0.8164(13) 0.1493(6) 0.7869(9) 0.094(5) Uani d . 1 . C
  H3A 0.762(3)  0.1828(8) 0.762(5)  0.122 Uiso calc R 1 . H
  H3B 0.897(5)  0.1456(17) 0.764(5)  0.122 Uiso calc R 1 . H
  H3C 0.848(7)  0.154(2)  0.8501(9) 0.122 Uiso calc R 1 . H
  C4 0.8030(13) 0.0422(6) 0.8100(9) 0.091(6) Uani d . 1 . C
  H4A 0.746(4)  0.0081(8) 0.792(4)  0.119 Uiso calc R 1 . H
  H4B 0.823(8)  0.0472(17) 0.8729(9) 0.119 Uiso calc R 1 . H
  H4C 0.890(4)  0.038(2)  0.794(5)  0.119 Uiso calc R 1 . H
  C5 0.6970(12) 0.0844(6) 0.6632(8) 0.077(5) Uani d . 1 . C
  H5A 0.652(7)  0.0475(15) 0.6476(12) 0.101 Uiso calc R 1 . H
  H5B 0.7858(14) 0.085(3)  0.6487(12) 0.101 Uiso calc R 1 . H
  H5C 0.637(7)  0.1144(19) 0.6308(8) 0.101 Uiso calc R 1 . H
  C6 0.1586(10) 0.2353(4) 0.6242(7) 0.036(3) Uani d . 1 . C
  H6 0.1783(10) 0.2418(4) 0.5670(7) 0.047 Uiso calc R 1 . H
  C7 0.1384(10) 0.1708(5) 0.6332(7) 0.042(3) Uani d . 1 . C
  H7 0.1220(10) 0.1647(5) 0.6914(7) 0.055 Uiso calc R 1 . H
  C8 -0.0030(10) 0.1593(5) 0.5638(8) 0.056(4) Uani d . 1 . C
  H8A 0.0102(10) 0.1559(5) 0.5050(8) 0.073 Uiso calc R 1 . H
  H8B -0.0467(10) 0.1242(5) 0.5774(8) 0.073 Uiso calc R 1 . H
  C9 -0.0926(11) 0.2120(5) 0.5699(8) 0.052(3) Uani d . 1 . C
  H9A -0.1596(11) 0.2026(5) 0.6032(8) 0.067 Uiso calc R 1 . H
  H9B -0.1451(11) 0.2246(5) 0.5111(8) 0.067 Uiso calc R 1 . H
  C10 0.0075(11) 0.2596(5) 0.6167(8) 0.060(4) Uani d . 1 . C
  H10A -0.0046(11) 0.2672(5) 0.6749(8) 0.078 Uiso calc R 1 . H
  H10B -0.0090(11) 0.2950(5) 0.5824(8) 0.078 Uiso calc R 1 . H
  C11 0.2938(12) 0.3616(5) 0.6269(8) 0.058(4) Uani d . 1 . C
  H11A 0.2940(12) 0.3918(5) 0.6698(8) 0.075 Uiso calc R 1 . H
  H11B 0.1968(12) 0.3490(5) 0.6021(8) 0.075 Uiso calc R 1 . H
  C12 0.3509(15) 0.3855(6) 0.5538(9) 0.075(5) Uani d . 1 . C
  H12A 0.3424(15) 0.3563(6) 0.5083(9) 0.097 Uiso calc R 1 . H
  H12B 0.2947(15) 0.4186(6) 0.5271(9) 0.097 Uiso calc R 1 . H
  C13 0.5027(14) 0.4033(6) 0.5879(9) 0.077(5) Uani d . 1 . C
  H13A 0.5109(14) 0.4357(6) 0.6282(9) 0.101 Uiso calc R 1 . H
  H13B 0.5389(14) 0.4152(6) 0.5390(9) 0.101 Uiso calc R 1 . H
  C14 0.5885(14) 0.3518(6) 0.6362(10) 0.088(5) Uani d . 1 . C
  H14A 0.5891(14) 0.3214(6) 0.5937(10) 0.115 Uiso calc R 1 . H
  H14B 0.6855(14) 0.3638(6) 0.6624(10) 0.115 Uiso calc R 1 . H
  C15 0.5292(11) 0.3283(7) 0.7074(7) 0.069(4) Uani d . 1 . C
  H15A 0.5832(11) 0.2946(7) 0.7339(7) 0.089 Uiso calc R 1 . H
  H15B 0.5377(11) 0.3572(7) 0.7533(7) 0.089 Uiso calc R 1 . H
  C16 0.2003(12) 0.0425(5) 0.7060(7) 0.054(4) Uani d . 1 . C
  H16A 0.1489(12) 0.0736(5) 0.7251(7) 0.070 Uiso calc R 1 . H
  H16B 0.2754(12) 0.0300(5) 0.7568(7) 0.070 Uiso calc R 1 . H
  C17 0.1017(13) -0.0071(5) 0.6726(8) 0.065(4) Uani d . 1 . C
  H17A 0.0224(13) 0.0064(5) 0.6251(8) 0.085 Uiso calc R 1 . H
  H17B 0.0647(13) -0.0211(5) 0.7200(8) 0.085 Uiso calc R 1 . H
  C18 0.1738(14) -0.0562(6) 0.6389(9) 0.072(4) Uani d . 1 . C
  H18A 0.1048(14) -0.0856(6) 0.6122(9) 0.094 Uiso calc R 1 . H
  H18B 0.2444(14) -0.0737(6) 0.6878(9) 0.094 Uiso calc R 1 . H
  C19 0.2447(13) -0.0328(6) 0.5699(8) 0.072(4) Uani d . 1 . C
  H19A 0.3005(13) -0.0632(6) 0.5533(8) 0.093 Uiso calc R 1 . H
  H19B 0.1726(13) -0.0210(6) 0.5171(8) 0.093 Uiso calc R 1 . H
  C20 0.3388(12) 0.0179(5) 0.6065(7) 0.052(3) Uani d . 1 . C
  H20A 0.4158(12) 0.0050(5) 0.6558(7) 0.068 Uiso calc R 1 . H
  H20B 0.3794(12) 0.0327(5) 0.5611(7) 0.068 Uiso calc R 1 . H
  C21 0.2431(10) 0.1198(5) 0.4561(7) 0.046(3) Uani d . 1 . C
  H21A 0.1769(10) 0.1501(5) 0.4296(7) 0.060 Uiso calc R 1 . H
  H21B 0.1893(10) 0.0873(5) 0.4688(7) 0.060 Uiso calc R 1 . H
  C22 0.3241(13) 0.1009(6) 0.3909(8) 0.066(4) Uani d . 1 . C
  H22A 0.3879(13) 0.0695(6) 0.4164(8) 0.086 Uiso calc R 1 . H
  H22B 0.2580(13) 0.0867(6) 0.3371(8) 0.086 Uiso calc R 1 . H
  C23 0.4085(14) 0.1509(6) 0.3685(8) 0.071(4) Uani d . 1 . C
  H23A 0.3453(14) 0.1814(6) 0.3388(8) 0.092 Uiso calc R 1 . H
  H23B 0.4639(14) 0.1379(6) 0.3296(8) 0.092 Uiso calc R 1 . H
  C24 0.5072(11) 0.1736(6) 0.4569(7) 0.061(3) Uani d . 1 . C
  H24A 0.5754(11) 0.1438(6) 0.4833(7) 0.079 Uiso calc R 1 . H
  H24B 0.5590(11) 0.2070(6) 0.4452(7) 0.079 Uiso calc R 1 . H
  C25 0.4238(11) 0.1903(5) 0.5215(7) 0.050(4) Uani d . 1 . C
  H25A 0.4886(11) 0.2032(5) 0.5766(7) 0.064 Uiso calc R 1 . H
  H25B 0.3611(11) 0.2222(5) 0.4971(7) 0.064 Uiso calc R 1 . H
  C26 0.7594(19) 0.3703(9) 0.4338(12) 0.140(8) Uani d . 1 . C
  H26A 0.781(11)  0.3431(11) 0.4819(16) 0.181 Uiso calc R 1 . H
  H26B 0.809(9)  0.360(2)  0.391(6)  0.181 Uiso calc R 1 . H
  H26C 0.659(3)  0.3698(15) 0.406(7)  0.181 Uiso calc R 1 . H
  C27 0.914(2) 0.4339(11) 0.5490(18) 0.213(15) Uani d . 1 . C
  H27A 1.002(4)  0.422(7)  0.539(4)  0.277 Uiso calc R 1 . H
  H27B 0.894(10)  0.410(6)  0.594(4)  0.277 Uiso calc R 1 . H
  H27C 0.921(12)  0.4735(18) 0.568(7)  0.277 Uiso calc R 1 . H
  C28 0.802(3) 0.4281(11) 0.468(2) 0.152(12) Uani d . 1 . C
  O 0.7377(18) 0.4686(7) 0.4288(10) 0.185(7) Uani d . 1 . O
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
  Pt 0.0402(2) 0.0413(2) 0.0309(2) 0.0012(3) 0.0091(2) -0.0018(3)
  Cl1 0.068(2) 0.068(2) 0.041(2) 0.000(2) -0.002(2) -0.013(2)
  Cl2 0.082(3) 0.069(2) 0.053(2) 0.012(2) 0.033(2) -0.009(2)
  P1 0.040(2) 0.042(2) 0.038(2) 0.000(2) 0.0105(15) -0.004(2)
  P2 0.045(2) 0.037(2) 0.038(2) -0.003(2) 0.019(2) -0.003(2)
  N1 0.053(6) 0.027(6) 0.057(6) -0.003(5) 0.018(5) 0.001(5)
  N2 0.068(7) 0.035(6) 0.044(6) 0.001(6) 0.028(6) -0.001(5)
  N3 0.036(6) 0.039(6) 0.046(6) -0.011(5) 0.019(5) 0.000(5)
  C1 0.063(9) 0.032(7) 0.059(8) 0.009(7) 0.014(7) 0.008(6)
  C2 0.070(10) 0.068(10) 0.048(8) 0.026(8) 0.034(8) 0.004(8)
  C3 0.070(11) 0.138(16) 0.080(11) -0.012(10) 0.032(9) -0.016(11)
  C4 0.069(10) 0.123(14) 0.098(12) 0.067(10) 0.050(9) 0.038(11)
  C5 0.054(9) 0.115(13) 0.067(10) 0.026(9) 0.025(8) 0.007(10)
  C6 0.040(7) 0.027(7) 0.044(7) 0.007(6) 0.013(6) 0.005(6)
  C7 0.048(7) 0.044(8) 0.041(6) 0.008(7) 0.020(6) 0.012(7)
  C8 0.038(7) 0.059(10) 0.077(9) -0.012(7) 0.027(7) -0.004(7)
  C9 0.041(8) 0.063(9) 0.049(8) 0.007(7) 0.008(6) 0.004(7)
  C10 0.036(8) 0.058(9) 0.081(10) 0.003(7) 0.006(7) -0.010(8)
  C11 0.054(9) 0.047(9) 0.069(10) -0.003(7) 0.012(7) 0.004(8)
  C12 0.114(14) 0.044(9) 0.068(10) -0.010(9) 0.028(10) 0.017(8)
  C13 0.093(12) 0.073(11) 0.061(10) -0.045(10) 0.012(9) 0.008(9)
  C14 0.073(11) 0.108(14) 0.089(12) -0.030(10) 0.032(9) 0.026(10)
  C15 0.054(8) 0.089(10) 0.050(7) -0.027(9) -0.008(6) 0.001(9)
  C16 0.067(9) 0.054(9) 0.052(8) -0.007(8) 0.037(7) -0.003(7)
  C17 0.074(10) 0.053(9) 0.070(10) -0.027(8) 0.022(8) -0.008(8)
  C18 0.094(12) 0.052(10) 0.064(10) -0.004(9) 0.011(9) -0.012(8)
  C19 0.078(11) 0.063(10) 0.073(10) 0.011(9) 0.020(9) -0.036(9)
  C20 0.066(9) 0.042(8) 0.048(8) 0.003(7) 0.013(7) 0.008(7)
  C21 0.030(7) 0.064(9) 0.039(7) -0.006(7) -0.001(6) -0.007(7)
  C22 0.073(10) 0.079(11) 0.054(9) 0.004(9) 0.032(8) -0.013(8)
  C23 0.089(11) 0.088(12) 0.051(9) 0.015(9) 0.043(8) 0.007(8)
  C24 0.048(7) 0.092(10) 0.050(7) -0.007(9) 0.027(6) -0.002(10)
  C25 0.056(8) 0.063(10) 0.031(6) 0.001(7) 0.014(6) -0.006(6)
  C26 0.18(2)  0.132(19) 0.122(17) 0.061(18) 0.066(15) 0.046(16)
  C27 0.14(2)  0.20(3)  0.28(4)  0.01(2)  0.03(2)  0.04(3)
  C28 0.22(3)  0.081(18) 0.20(3)  0.06(2)  0.14(3)  0.05(2)
  O 0.264(18) 0.138(14) 0.159(14) 0.091(13) 0.067(12) 0.044(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
  Pt C1 . 2.106(10) yes
  Pt P2 . 2.213(3) yes
  Pt P1 . 2.289(3) yes
  Pt Cl1 . 2.391(3) yes
  Cl2 P1 . 2.088(4) yes
  P1 N1 . 1.632(9) yes
  P1 C6 . 1.827(10) yes
  P2 N3 . 1.648(9) yes
  P2 N2 . 1.667(9) yes
  P2 C7 . 1.840(10) yes
  N1 C15 . 1.461(12) ?
  N1 C11 . 1.481(13) ?
  N2 C20 . 1.455(12) ?
  N2 C16 . 1.483(12) ?
  N3 C21 . 1.472(11) ?
  N3 C25 . 1.480(12) ?
  C1 C2 . 1.544(13) ?
  C1 H1A . 0.97 ?
  C1 H1B . 0.97 ?
  C2 C4 . 1.52(2) ?
  C2 C5 . 1.539(15) ?
  C2 C3 . 1.54(2) ?
  C3 H3A . 0.96 ?
  C3 H3B . 0.96 ?
  C3 H3C . 0.96 ?
  C4 H4A . 0.96 ?
  C4 H4B . 0.96 ?
  C4 H4C . 0.96 ?
  C5 H5A . 0.96 ?
  C5 H5B . 0.96 ?
  C5 H5C . 0.96 ?
  C6 C7 . 1.517(14) ?
  C6 C10 . 1.561(12) ?
  C6 H6 . 0.98 ?
  C7 C8 . 1.536(13) ?
  C7 H7 . 0.98 ?
  C8 C9 . 1.521(13) ?
  C8 H8A . 0.97 ?
  C8 H8B . 0.97 ?
  C9 C10 . 1.524(14) ?
  C9 H9A . 0.97 ?
  C9 H9B . 0.97 ?
  C10 H10A . 0.97 ?
  C10 H10B . 0.97 ?
  C11 C12 . 1.51(2) ?
  C11 H11A . 0.97 ?
  C11 H11B . 0.97 ?
  C12 C13 . 1.498(15) ?
  C12 H12A . 0.97 ?
  C12 H12B . 0.97 ?
  C13 C14 . 1.53(2) ?
  C13 H13A . 0.97 ?
  C13 H13B . 0.97 ?
  C14 C15 . 1.497(14) ?
  C14 H14A . 0.97 ?
  C14 H14B . 0.97 ?
  C15 H15A . 0.97 ?
  C15 H15B . 0.97 ?
  C16 C17 . 1.501(14) ?
  C16 H16A . 0.97 ?
  C16 H16B . 0.97 ?
  C17 C18 . 1.509(15) ?
  C17 H17A . 0.97 ?
  C17 H17B . 0.97 ?
  C18 C19 . 1.540(15) ?
  C18 H18A . 0.97 ?
  C18 H18B . 0.97 ?
  C19 C20 . 1.507(14) ?
  C19 H19A . 0.97 ?
  C19 H19B . 0.97 ?
  C20 H20A . 0.97 ?
  C20 H20B . 0.97 ?
  C21 C22 . 1.525(13) ?
  C21 H21A . 0.97 ?
  C21 H21B . 0.97 ?
  C22 C23 . 1.520(15) ?
  C22 H22A . 0.97 ?
  C22 H22B . 0.97 ?
  C23 C24 . 1.550(14) ?
  C23 H23A . 0.97 ?
  C23 H23B . 0.97 ?
  C24 C25 . 1.519(12) ?
  C24 H24A . 0.97 ?
  C24 H24B . 0.97 ?
  C25 H25A . 0.97 ?
  C25 H25B . 0.97 ?
  C26 C28 . 1.46(3) ?
  C26 H26A . 0.96 ?
  C26 H26B . 0.96 ?
  C26 H26C . 0.96 ?
  C27 C28 . 1.45(3) ?
  C27 H27A . 0.96 ?
  C27 H27B . 0.96 ?
  C27 H27C . 0.96 ?
  C28 O . 1.20(2) ?
_cod_database_code 2008291