#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200130.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_2200130
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m106
_journal_page_last  m108
_publ_section_title
;
Dichloro[2-(2-Diphenylphosphino)-N-(1-phenylethyl)benzylamine-C\a,P]platinum
;
loop_
_publ_author_name
  'Ellis, Dianne D.'
  'Spek, Anthony L.'
_chemical_formula_moiety  'C27 H26 Cl2 N P Pt'
_chemical_formula_sum  'C27 H26 Cl2 N P Pt'
_chemical_formula_iupac  '[Pt Cl2 (C27 H26 N P)]'
_chemical_formula_weight  661.45
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  10.0849(9)
_cell_length_b  10.6081(7)
_cell_length_c  22.917(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2451.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.792
_diffrn_ambient_temperature  150(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_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  .06762(2)  .02233(2)  .179802(10)  .01551(5) Uani d . 1 . . Pt
  Cl1  -.12082(15)  .06714(15)  .23823(8)  .0271(4) Uani d . 1 . . Cl
  Cl2  -.02479(15)  -.17981(14)  .16036(7)  .0231(3) Uani d . 1 . . Cl
  P1  .24806(14)  -.00700(14)  .12947(6)  .0168(3) Uani d . 1 . . P
  N1  .0398(5)  .2975(5)  .1964(2)  .0188(11) Uani d . 1 . . N
  H1A  -.014(6)  .272(6)  .222(3)  .023 Uiso d . 1 . . H
  H1B  .082(6)  .376(6)  .203(3)  .023 Uiso d . 1 . . H
  C1  .3707(6)  -.1107(6)  .1626(3)  .0215(14) Uani d . 1 . . C
  C2  .5044(6)  -.0796(7)  .1661(3)  .0265(16) Uani d . 1 . . C
  H2  .5342  .0000  .1523  .032 Uiso calc R 1 . . H
  C3  .5937(6)  -.1633(7)  .1895(3)  .0300(16) Uani d . 1 . . C
  H3  .6847  -.1411  .1921  .036 Uiso calc R 1 . . H
  C4  .5512(7)  -.2806(7)  .2093(3)  .0312(16) Uani d . 1 . . C
  H4  .6135  -.3394  .2244  .037 Uiso calc R 1 . . H
  C5  .4171(7)  -.3112(6)  .2070(3)  .0296(15) Uani d . 1 . . C
  H5  .3865  -.3895  .2218  .035 Uiso calc R 1 . . H
  C6  .3285(6)  -.2255(5)  .1825(3)  .0246(13) Uani d . 1 . . C
  H6  .2373  -.2471  .1796  .030 Uiso calc R 1 . . H
  C7  .2288(6)  -.0675(5)  .0558(3)  .0191(12) Uani d . 1 . . C
  C8  .1052(6)  -.0594(6)  .0287(3)  .0253(14) Uani d . 1 . . C
  H8  .0330  -.0212  .0486  .030 Uiso calc R 1 . . H
  C9  .0873(8)  -.1066(6)  -.0268(3)  .0362(17) Uani d . 1 . . C
  H9  .0031  -.1019  -.0452  .043 Uiso calc R 1 . . H
  C10  .1941(9)  -.1607(7)  -.0550(3)  .0393(19) Uani d . 1 . . C
  H10  .1820  -.1936  -.0932  .047 Uiso calc R 1 . . H
  C11  .3166(8)  -.1685(7)  -.0297(3)  .0348(17) Uani d . 1 . . C
  H11  .3888  -.2051  -.0503  .042 Uiso calc R 1 . . H
  C12  .3338(6)  -.1223(6)  .0260(3)  .0259(14) Uani d . 1 . . C
  H12  .4183  -.1281  .0441  .031 Uiso calc R 1 . . H
  C13  .3236(6)  .1464(6)  .1250(3)  .0207(13) Uani d . 1 . . C
  C14  .4303(7)  .1779(6)  .0901(3)  .0257(13) Uani d . 1 . . C
  H14  .4665  .1172  .0642  .031 Uiso calc R 1 . . H
  C15  .4841(7)  .2965(6)  .0928(3)  .0287(16) Uani d . 1 . . C
  H15  .5575  .3182  .0688  .034 Uiso calc R 1 . . H
  C16  .4301(7)  .3845(6)  .1310(3)  .0275(13) Uani d . 1 . . C
  H16  .4677  .4665  .1334  .033 Uiso calc R 1 . . H
  C17  .3231(6)  .3545(6)  .1653(3)  .0217(14) Uani d . 1 . . C
  H17  .2879  .4155  .1914  .026 Uiso calc R 1 . . H
  C18  .2656(6)  .2344(6)  .1620(3)  .0179(13) Uani d . 1 . . C
  C19  .1453(6)  .1954(5)  .1980(3)  .0179(13) Uani d . 1 . . C
  H19  .1766  .1912  .2393  .022 Uiso calc R 1 . . H
  C20  -.0356(6)  .3183(7)  .1402(3)  .0300(16) Uani d . 1 . . C
  H20  -.0596  .2338  .1239  .036 Uiso calc R 1 . . H
  C21  -.1630(7)  .3863(9)  .1554(4)  .055(3) Uani d . 1 . . C
  H21A  -.1420  .4650  .1759  .082 Uiso calc R 1 . . H
  H21B  -.2173  .3325  .1807  .082 Uiso calc R 1 . . H
  H21C  -.2120  .4054  .1196  .082 Uiso calc R 1 . . H
  C22  .0486(7)  .3854(6)  .0957(3)  .0281(15) Uani d . 1 . . C
  C23  .1037(7)  .3184(7)  .0497(3)  .0329(17) Uani d . 1 . . C
  H23  .0860  .2309  .0456  .040 Uiso calc R 1 . . H
  C24  .1847(8)  .3795(8)  .0099(3)  .0402(19) Uani d . 1 . . C
  H24  .2250  .3328  -.0207  .048 Uiso calc R 1 . . H
  C25  .2075(7)  .5077(7)  .0143(3)  .0374(18) Uani d . 1 . . C
  H25  .2604  .5490  -.0142  .045 Uiso calc R 1 . . H
  C26  .1543(7)  .5755(7)  .0594(3)  .0338(17) Uani d . 1 . . C
  H26  .1714  .6632  .0627  .041 Uiso calc R 1 . . H
  C27  .0756(7)  .5152(6)  .1001(3)  .0335(14) Uani d . 1 . . C
  H27  .0390  .5622  .1315  .040 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  .01524(8)  .01565(9)  .01564(9)  -.00077(9)  .00274(10)  -.00032(9)
  Cl1  .0235(7)  .0206(7)  .0372(10)  -.0001(6)  .0139(7)  -.0021(7)
  Cl2  .0240(7)  .0189(7)  .0263(8)  -.0042(6)  .0032(6)  -.0021(6)
  P1  .0175(6)  .0153(8)  .0175(7)  -.0015(6)  .0027(5)  -.0008(6)
  N1  .021(3)  .015(2)  .020(3)  .0016(19)  .005(2)  .0006(19)
  C1  .024(3)  .022(3)  .019(3)  .001(3)  .002(2)  -.003(2)
  C2  .021(3)  .030(4)  .028(4)  -.006(3)  .004(3)  .000(3)
  C3  .016(3)  .045(4)  .028(4)  .000(3)  .001(3)  -.005(3)
  C4  .024(4)  .035(4)  .034(4)  .006(3)  -.002(3)  .001(3)
  C5  .028(4)  .022(3)  .039(4)  -.001(3)  -.002(3)  -.001(3)
  C6  .020(3)  .022(3)  .033(4)  .002(2)  .005(3)  .006(3)
  C7  .021(3)  .015(3)  .021(3)  -.007(2)  -.001(2)  .001(2)
  C8  .029(3)  .023(3)  .023(3)  -.002(2)  -.002(3)  .003(3)
  C9  .049(5)  .033(4)  .027(4)  -.004(4)  -.009(4)  .007(3)
  C10  .066(5)  .038(4)  .014(3)  -.016(4)  -.001(4)  .000(3)
  C11  .048(5)  .030(4)  .027(4)  -.007(3)  .012(3)  -.007(3)
  C12  .027(3)  .028(4)  .023(4)  -.004(3)  .005(3)  -.004(3)
  C13  .022(3)  .021(3)  .019(3)  -.006(2)  .003(3)  .001(3)
  C14  .030(3)  .024(3)  .024(3)  .002(3)  .013(3)  -.004(2)
  C15  .027(3)  .029(4)  .030(4)  -.008(3)  .013(3)  -.003(3)
  C16  .030(3)  .019(3)  .034(4)  -.004(3)  .003(4)  -.003(3)
  C17  .022(3)  .022(3)  .021(4)  -.004(2)  .001(2)  -.006(2)
  C18  .020(3)  .020(3)  .014(3)  -.002(2)  -.003(2)  .003(2)
  C19  .019(3)  .015(3)  .020(3)  .003(2)  .002(2)  .001(2)
  C20  .028(4)  .029(4)  .033(4)  -.001(3)  -.008(3)  .009(3)
  C21  .023(4)  .056(6)  .085(7)  .006(4)  -.002(4)  .025(5)
  C22  .034(4)  .029(3)  .022(3)  .001(3)  -.007(3)  .006(3)
  C23  .038(4)  .034(4)  .026(4)  -.002(3)  -.013(3)  .001(3)
  C24  .043(5)  .053(5)  .024(4)  .007(4)  -.007(4)  .000(4)
  C25  .046(4)  .042(5)  .024(3)  -.008(4)  -.009(3)  .009(3)
  C26  .040(4)  .026(4)  .036(4)  -.004(3)  -.001(3)  .005(3)
  C27  .037(3)  .025(3)  .038(4)  .001(4)  -.010(3)  .004(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 P1 . 2.1769(14) y
  Pt1 Cl1 . 2.3728(15) y
  Pt1 Cl2 . 2.3802(15) y
  Pt1 C19 . 2.039(6) y
  P1 C13 . 1.799(6) ?
  P1 C7 . 1.817(6) ?
  P1 C1 . 1.821(7) ?
  N1 C19 . 1.519(7) y
  N1 C20 . 1.513(8) y
  N1 H1A .  .85(7) ?
  N1 H1B .  .95(7) ?
  C1 C6 . 1.369(8) ?
  C1 C2 . 1.390(8) ?
  C2 C3 . 1.373(9) ?
  C2 H2 .  .950 ?
  C3 C4 . 1.392(10) ?
  C3 H3 .  .950 ?
  C4 C5 . 1.392(9) ?
  C4 H4 .  .950 ?
  C5 C6 . 1.393(9) ?
  C5 H5 .  .950 ?
  C6 H6 .  .950 ?
  C7 C12 . 1.388(8) ?
  C7 C8 . 1.395(8) ?
  C8 C9 . 1.378(9) ?
  C8 H8 .  .950 ?
  C9 C10 . 1.381(11) ?
  C9 H9 .  .950 ?
  C10 C11 . 1.367(11) ?
  C10 H10 .  .950 ?
  C11 C12 . 1.379(9) ?
  C11 H11 .  .950 ?
  C12 H12 .  .950 ?
  C13 C14 . 1.381(9) ?
  C13 C18 . 1.390(9) ?
  C14 C15 . 1.371(9) ?
  C14 H14 .  .950 ?
  C15 C16 . 1.391(9) ?
  C15 H15 .  .950 ?
  C16 C17 . 1.372(9) ?
  C16 H16 .  .950 ?
  C17 C18 . 1.402(8) ?
  C17 H17 .  .950 ?
  C18 C19 . 1.523(8) ?
  C19 H19 . 1.000 ?
  C20 C22 . 1.506(9) ?
  C20 C21 . 1.514(10) ?
  C20 H20 . 1.000 ?
  C21 H21A .  .980 ?
  C21 H21B .  .980 ?
  C21 H21C .  .980 ?
  C22 C23 . 1.386(10) ?
  C22 C27 . 1.407(10) ?
  C23 C24 . 1.386(10) ?
  C23 H23 .  .950 ?
  C24 C25 . 1.383(12) ?
  C24 H24 .  .950 ?
  C25 C26 . 1.369(10) ?
  C25 H25 .  .950 ?
  C26 C27 . 1.380(10) ?
  C26 H26 .  .950 ?
  C27 H27 .  .950 ?