#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012131.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_2012131
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  897
_journal_page_last  899
_publ_section_title
;
Three mono-alkoxy-substituted nido-platinaboranes:
[(PPh~3~)~2~PtB~10~H~11~-8-(OCH~3~)].0.5CH~2~Cl~2~,
{(PPh~3~)~2~PtB~10~H~11~-8-[OCH(CH~3~)~2~]}.CH~2~Cl~2~,
{(PPh~3~)~2~PtB~10~H~10~-9-[OCH(CH~3~)~2~]}.CH~2~Cl~2~,
;
loop_
_publ_author_name
  'Nie, Yong'
  'Hu, Chun-Hua'
  'Li, Xue'
  'Yong, Wei'
  'Dou, Jian Min'
  'Sun, Jie'
  'Jin, Ruo-Shui'
  'Zheng, Pei-Ju'
_chemical_name_common
  '{(PPh~3~)~2~PtB~10~H~11~-9-[OCH(CH~3~)~2~]}(CH~2~Cl~2~)'
_chemical_formula_moiety  'C39 H48 B10 O P2 Pt , C H2 Cl2'
_chemical_formula_sum  'C40 H50 B10 Cl2 O P2 Pt'
_chemical_formula_iupac  '[Pt (C3 H18 B10 O) (C18 H15 P)2] , C H2 Cl2'
_chemical_formula_weight  982.83
_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  13.435(3)
_cell_length_b  17.864(4)
_cell_length_c  19.383(4)
_cell_angle_alpha  90
_cell_angle_beta  105.94(2)
_cell_angle_gamma  90
_cell_volume  4473.1(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.459
_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_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
  Pt7  .201146(14)  .819610(10)  .119982(10)  .02727(8) Uani d . 1 . . Pt
  P1  .19465(10)  .73495(7)  .02513(7)  .0310(3) Uani d . 1 . . P
  P2  .35817(10)  .87605(7)  .12119(7)  .0303(3) Uani d . 1 . . P
  O1  -.1650(3)  .8291(2)  .0655(2)  .0497(11) Uani d . 1 . . O
  C1  -.1979(5)  .7704(3)  .0141(3)  .0497(15) Uani d . 1 . . C
  H1F  -.1408  .7568  -.0059  .060 Uiso calc R 1 . . H
  C2  -.2870(6)  .8008(5)  -.0450(4)  .075(2) Uani d . 1 . . C
  H2A  -.2641  .8436  -.0665  .112 Uiso calc R 1 . . H
  H2B  -.3424  .8153  -.0253  .112 Uiso calc R 1 . . H
  H2C  -.3111  .7629  -.0808  .112 Uiso calc R 1 . . H
  C3  -.2298(6)  .7022(4)  .0496(5)  .076(2) Uani d . 1 . . C
  H3A  -.1715  .6844  .0867  .114 Uiso calc R 1 . . H
  H3B  -.2532  .6636  .0145  .114 Uiso calc R 1 . . H
  H3C  -.2847  .7156  .0702  .114 Uiso calc R 1 . . H
  C11  .2903(4)  .7349(3)  -.0265(3)  .0350(11) Uani d . 1 . . C
  C12  .3851(4)  .6994(3)  .0026(3)  .0450(14) Uani d . 1 . . C
  H12  .3998  .6786  .0482  .054 Uiso calc R 1 . . H
  C13  .4571(5)  .6951(4)  -.0362(4)  .0598(18) Uani d . 1 . . C
  H13  .5203  .6716  -.0165  .072 Uiso calc R 1 . . H
  C14  .4359(5)  .7252(5)  -.1035(4)  .066(2) Uani d . 1 . . C
  H14  .4847  .7223  -.1294  .079 Uiso calc R 1 . . H
  C15  .3430(5)  .7598(4)  -.1329(3)  .0595(17) Uani d . 1 . . C
  H15  .3288  .7802  -.1787  .071 Uiso calc R 1 . . H
  C16  .2699(5)  .7646(4)  -.0946(3)  .0482(14) Uani d . 1 . . C
  H16  .2067  .7879  -.1150  .058 Uiso calc R 1 . . H
  C21  .0730(4)  .7540(3)  -.0436(3)  .0347(11) Uani d . 1 . . C
  C22  .0041(5)  .6991(3)  -.0763(3)  .0471(15) Uani d . 1 . . C
  H22  .0176  .6492  -.0631  .057 Uiso calc R 1 . . H
  C23  -.0861(5)  .7180(4)  -.1295(4)  .0608(19) Uani d . 1 . . C
  H23  -.1321  .6807  -.1517  .073 Uiso calc R 1 . . H
  C24  -.1070(5)  .7915(5)  -.1490(3)  .0596(18) Uani d . 1 . . C
  H24  -.1669  .8040  -.1843  .072 Uiso calc R 1 . . H
  C25  -.0389(5)  .8462(4)  -.1159(3)  .0545(16) Uani d . 1 . . C
  H25  -.0533  .8961  -.1285  .065 Uiso calc R 1 . . H
  C26  .0509(4)  .8277(3)  -.0641(3)  .0425(13) Uani d . 1 . . C
  H26  .0970  .8652  -.0426  .051 Uiso calc R 1 . . H
  C31  .1982(4)  .6356(3)  .0475(3)  .0401(13) Uani d . 1 . . C
  C32  .2066(4)  .6118(3)  .1176(3)  .0452(14) Uani d . 1 . . C
  H32  .2046  .6469  .1527  .054 Uiso calc R 1 . . H
  C33  .2178(5)  .5363(4)  .1353(4)  .066(2) Uani d . 1 . . C
  H33  .2245  .5209  .1822  .079 Uiso calc R 1 . . H
  C34  .2190(7)  .4844(4)  .0830(5)  .083(3) Uani d . 1 . . C
  H34  .2258  .4338  .0946  .100 Uiso calc R 1 . . H
  C35  .2101(7)  .5073(4)  .0132(5)  .078(2) Uani d . 1 . . C
  H35  .2105  .4719  -.0219  .093 Uiso calc R 1 . . H
  C36  .2006(5)  .5825(3)  -.0043(4)  .0573(17) Uani d . 1 . . C
  H36  .1957  .5975  -.0511  .069 Uiso calc R 1 . . H
  C41  .4049(4)  .9536(3)  .1838(3)  .0337(11) Uani d . 1 . . C
  C42  .4613(4)  .9378(3)  .2541(3)  .0476(14) Uani d . 1 . . C
  H42  .4744  .8884  .2689  .057 Uiso calc R 1 . . H
  C43  .4978(5)  .9961(4)  .3019(4)  .0593(18) Uani d . 1 . . C
  H43  .5348  .9853  .3488  .071 Uiso calc R 1 . . H
  C44  .4800(5) 1.0693(4)  .2808(4)  .0579(17) Uani d . 1 . . C
  H44  .5055 1.1077  .3132  .069 Uiso calc R 1 . . H
  C45  .4251(5) 1.0853(3)  .2126(4)  .0529(16) Uani d . 1 . . C
  H45  .4137 1.1350  .1984  .064 Uiso calc R 1 . . H
  C46  .3853(4) 1.0282(3)  .1634(3)  .0404(13) Uani d . 1 . . C
  H46  .3459 1.0400  .1172  .048 Uiso calc R 1 . . H
  C51  .4633(4)  .8089(3)  .1546(3)  .0361(12) Uani d . 1 . . C
  C52  .5657(5)  .8276(4)  .1608(4)  .0533(16) Uani d . 1 . . C
  H52  .5820  .8747  .1466  .064 Uiso calc R 1 . . H
  C53  .6439(5)  .7758(5)  .1882(4)  .070(2) Uani d . 1 . . C
  H53  .7122  .7879  .1910  .084 Uiso calc R 1 . . H
  C54  .6203(6)  .7066(5)  .2113(4)  .074(2) Uani d . 1 . . C
  H54  .6729  .6721  .2293  .089 Uiso calc R 1 . . H
  C55  .5199(6)  .6886(4)  .2078(4)  .0569(17) Uani d . 1 . . C
  H55  .5043  .6422  .2241  .068 Uiso calc R 1 . . H
  C56  .4405(5)  .7406(3)  .1794(3)  .0459(14) Uani d . 1 . . C
  H56  .3723  .7288  .1774  .055 Uiso calc R 1 . . H
  C61  .3659(4)  .9116(3)  .0348(3)  .0342(11) Uani d . 1 . . C
  C62  .2874(4)  .9593(3)  -.0039(3)  .0462(14) Uani d . 1 . . C
  H62  .2330  .9720  .0150  .055 Uiso calc R 1 . . H
  C63  .2900(5)  .9874(4)  -.0693(3)  .0511(15) Uani d . 1 . . C
  H63  .2386 1.0203  -.0937  .061 Uiso calc R 1 . . H
  C64  .3670(5)  .9677(4)  -.0988(3)  .0546(16) Uani d . 1 . . C
  H64  .3678  .9863  -.1434  .065 Uiso calc R 1 . . H
  C65  .4446(5)  .9195(4)  -.0619(4)  .0545(16) Uani d . 1 . . C
  H65  .4974  .9059  -.0820  .065 Uiso calc R 1 . . H
  C66  .4436(4)  .8919(3)  .0039(3)  .0434(14) Uani d . 1 . . C
  H66  .4958  .8596  .0281  .052 Uiso calc R 1 . . H
  B1  .0782(5)  .8534(4)  .2506(4)  .0423(15) Uani d . 1 . . B
  B2  .1833(5)  .8786(3)  .2181(3)  .0342(13) Uani d . 1 . . B
  B3  .1302(5)  .7853(4)  .2050(3)  .0356(13) Uani d . 1 . . B
  B4  -.0048(5)  .7896(4)  .1932(4)  .0393(14) Uani d . 1 . . B
  B5  -.0362(5)  .8876(4)  .1868(4)  .0413(15) Uani d . 1 . . B
  B6  .0789(5)  .9425(4)  .2083(4)  .0403(15) Uani d . 1 . . B
  B8  .0435(5)  .7653(3)  .1194(3)  .0331(13) Uani d . 1 . . B
  B9  -.0643(5)  .8337(3)  .1087(4)  .0381(14) Uani d . 1 . . B
  B10  -.0023(5)  .9379(3)  .1208(4)  .0389(15) Uani d . 1 . . B
  B11  .1378(5)  .9345(3)  .1397(3)  .0348(13) Uani d . 1 . . B
  H1  .087(4)  .849(3)  .309(3)  .025(12) Uiso d . 1 . . H
  H2  .256(4)  .891(3)  .251(3)  .032(13) Uiso d . 1 . . H
  H3  .174(4)  .738(3)  .226(3)  .040(15) Uiso d . 1 . . H
  H4  -.050(5)  .749(4)  .210(3)  .059(18) Uiso d . 1 . . H
  H5  -.104(4)  .911(3)  .202(3)  .037(14) Uiso d . 1 . . H
  H6  .086(4)  .998(3)  .244(3)  .046(16) Uiso d . 1 . . H
  H8  .034(4)  .709(3)  .098(3)  .028(13) Uiso d . 1 . . H
  H10  -.047(4)  .985(3)  .089(3)  .031(13) Uiso d . 1 . . H
  H11  .175(4)  .976(3)  .118(3)  .039(15) Uiso d . 1 . . H
  H1U  .003(5)  .810(3)  .068(4)  .07(2) Uiso d . 1 . . H
  H2U  .055(4)  .925(3)  .094(3)  .037(14) Uiso d . 1 . . H
  Cl1  .5410(5)  .5221(3)  .0903(2)  .237(3) Uani d . 1 . . Cl
  Cl2  .7355(3)  .4928(4)  .1878(3)  .226(3) Uani d . 1 . . Cl
  C1S  .6056(10)  .4766(7)  .1599(7)  .148(5) Uani d . 1 . . C
  H1S  .5950  .4235  .1499  .178 Uiso calc R 1 . . H
  H2S  .5766  .4882  .1993  .178 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
  Pt7  .02531(11)  .02416(11)  .03163(12)  .00079(8)  .00662(8)  .00101(8)
  P1  .0315(7)  .0252(6)  .0357(7)  -.0001(5)  .0080(5)  -.0005(5)
  P2  .0273(6)  .0279(6)  .0350(7)  -.0002(5)  .0074(5)  -.0001(5)
  O1  .0267(19)  .047(2)  .069(3)  .0046(17)  .0014(19)  -.010(2)
  C1  .037(3)  .050(4)  .059(4)  .002(3)  .007(3)  -.011(3)
  C2  .048(4)  .083(6)  .080(5)  .004(4)  -.004(4)  .000(4)
  C3  .064(5)  .046(4)  .112(7)  -.012(4)  .015(5)  -.004(4)
  C11  .034(3)  .032(3)  .039(3)  .001(2)  .010(2)  -.008(2)
  C12  .041(3)  .045(3)  .048(3)  .004(3)  .010(3)  -.007(3)
  C13  .041(4)  .061(4)  .080(5)  .006(3)  .019(3)  -.014(4)
  C14  .051(4)  .092(6)  .065(5)  -.011(4)  .033(4)  -.022(4)
  C15  .055(4)  .082(5)  .043(4)  -.006(4)  .015(3)  -.007(3)
  C16  .043(3)  .058(4)  .043(3)  .000(3)  .009(3)  .000(3)
  C21  .035(3)  .033(3)  .036(3)  -.004(2)  .009(2)  -.006(2)
  C22  .046(3)  .039(3)  .054(4)  -.009(3)  .010(3)  -.012(3)
  C23  .041(3)  .079(5)  .056(4)  -.016(4)  .001(3)  -.028(4)
  C24  .045(4)  .082(5)  .042(4)  .003(4)  -.004(3)  -.004(3)
  C25  .051(4)  .056(4)  .046(4)  .011(3)  -.004(3)  .010(3)
  C26  .041(3)  .041(3)  .041(3)  -.002(3)  .004(3)  .004(2)
  C31  .042(3)  .026(3)  .055(4)  .002(2)  .018(3)  -.001(2)
  C32  .047(3)  .039(3)  .053(4)  .007(3)  .020(3)  .007(3)
  C33  .067(5)  .058(4)  .077(5)  .016(4)  .025(4)  .029(4)
  C34  .115(7)  .029(3)  .119(7)  .013(4)  .052(6)  .018(4)
  C35  .116(7)  .031(3)  .097(6)  .005(4)  .048(5)  -.009(4)
  C36  .079(5)  .033(3)  .063(4)  -.001(3)  .027(4)  -.006(3)
  C41  .030(3)  .032(3)  .038(3)  -.005(2)  .009(2)  -.007(2)
  C42  .049(3)  .043(3)  .046(3)  -.002(3)  .004(3)  -.006(3)
  C43  .062(4)  .061(4)  .044(4)  -.004(3)  -.002(3)  -.010(3)
  C44  .064(4)  .048(4)  .061(4)  -.011(3)  .016(3)  -.025(3)
  C45  .061(4)  .032(3)  .067(4)  -.005(3)  .020(3)  -.007(3)
  C46  .043(3)  .032(3)  .046(3)  -.001(2)  .013(3)  -.003(2)
  C51  .032(3)  .036(3)  .035(3)  .010(2)  .000(2)  .002(2)
  C52  .039(3)  .052(4)  .065(4)  .002(3)  .007(3)  -.005(3)
  C53  .033(3)  .085(6)  .081(5)  .013(4)  -.004(3)  -.011(4)
  C54  .059(5)  .072(5)  .073(5)  .030(4)  -.012(4)  -.012(4)
  C55  .069(5)  .044(4)  .049(4)  .014(3)  .001(3)  .006(3)
  C56  .045(3)  .043(3)  .044(3)  .006(3)  .002(3)  .001(3)
  C61  .036(3)  .030(3)  .036(3)  -.006(2)  .008(2)  .000(2)
  C62  .041(3)  .046(3)  .051(3)  .003(3)  .012(3)  .007(3)
  C63  .049(4)  .055(4)  .046(3)  .003(3)  .007(3)  .012(3)
  C64  .065(4)  .057(4)  .044(3)  -.010(3)  .021(3)  .009(3)
  C65  .057(4)  .054(4)  .062(4)  .001(3)  .032(3)  .003(3)
  C66  .040(3)  .042(3)  .054(4)  .002(3)  .022(3)  .007(3)
  B1  .046(4)  .041(4)  .041(4)  .002(3)  .012(3)  -.001(3)
  B2  .035(3)  .033(3)  .036(3)  -.002(3)  .010(3)  -.004(3)
  B3  .032(3)  .037(3)  .039(3)  .004(3)  .012(3)  .008(3)
  B4  .037(3)  .033(3)  .054(4)  .000(3)  .021(3)  .009(3)
  B5  .034(3)  .041(4)  .055(4)  .003(3)  .022(3)  -.004(3)
  B6  .038(3)  .035(3)  .044(4)  -.004(3)  .006(3)  -.006(3)
  B8  .033(3)  .023(3)  .043(3)  .002(2)  .011(3)  .006(3)
  B9  .028(3)  .032(3)  .055(4)  -.002(2)  .013(3)  -.004(3)
  B10  .029(3)  .027(3)  .060(4)  .005(2)  .012(3)  .000(3)
  B11  .031(3)  .029(3)  .044(3)  .000(2)  .011(3)  -.005(3)
  Cl1  .348(7)  .163(4)  .142(4)  .063(4)  -.032(4)  .008(3)
  Cl2  .124(3)  .379(8)  .176(4)  -.042(4)  .042(3)  -.059(5)
  C1S  .185(14)  .122(10)  .127(10)  -.019(9)  .025(9)  .033(8)
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
  Pt7 B3 . 2.205(6) ?
  Pt7 B2 . 2.243(6) ?
  Pt7 B11 . 2.294(6) ?
  Pt7 B8 . 2.327(6) ?
  Pt7 P2 . 2.3325(14) ?
  Pt7 P1 . 2.3636(14) ?
  P1 C31 . 1.825(5) ?
  P1 C11 . 1.834(5) ?
  P1 C21 . 1.834(5) ?
  P2 C61 . 1.821(5) ?
  P2 C51 . 1.830(5) ?
  P2 C41 . 1.835(5) ?
  O1 B9 . 1.384(7) ?
  O1 C1 . 1.431(7) ?
  C1 C2 . 1.514(9) ?
  C1 C3 . 1.517(9) ?
  C1 H1F .  .9800 ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9600 ?
  C3 H3C .  .9600 ?
  C11 C16 . 1.378(8) ?
  C11 C12 . 1.395(8) ?
  C12 C13 . 1.381(9) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.367(10) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.368(10) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.387(9) ?
  C15 H15 .  .9300 ?
  C16 H16 .  .9300 ?
  C21 C22 . 1.378(7) ?
  C21 C26 . 1.384(7) ?
  C22 C23 . 1.400(9) ?
  C22 H22 .  .9300 ?
  C23 C24 . 1.373(10) ?
  C23 H23 .  .9300 ?
  C24 C25 . 1.371(10) ?
  C24 H24 .  .9300 ?
  C25 C26 . 1.382(8) ?
  C25 H25 .  .9300 ?
  C26 H26 .  .9300 ?
  C31 C36 . 1.389(8) ?
  C31 C32 . 1.398(8) ?
  C32 C33 . 1.390(9) ?
  C32 H32 .  .9300 ?
  C33 C34 . 1.377(11) ?
  C33 H33 .  .9300 ?
  C34 C35 . 1.387(11) ?
  C34 H34 .  .9300 ?
  C35 C36 . 1.382(9) ?
  C35 H35 .  .9300 ?
  C36 H36 .  .9300 ?
  C41 C42 . 1.393(8) ?
  C41 C46 . 1.395(7) ?
  C42 C43 . 1.391(8) ?
  C42 H42 .  .9300 ?
  C43 C44 . 1.370(9) ?
  C43 H43 .  .9300 ?
  C44 C45 . 1.356(9) ?
  C44 H44 .  .9300 ?
  C45 C46 . 1.398(8) ?
  C45 H45 .  .9300 ?
  C46 H46 .  .9300 ?
  C51 C56 . 1.377(8) ?
  C51 C52 . 1.388(8) ?
  C52 C53 . 1.391(9) ?
  C52 H52 .  .9300 ?
  C53 C54 . 1.381(11) ?
  C53 H53 .  .9300 ?
  C54 C55 . 1.371(11) ?
  C54 H54 .  .9300 ?
  C55 C56 . 1.409(8) ?
  C55 H55 .  .9300 ?
  C56 H56 .  .9300 ?
  C61 C66 . 1.383(7) ?
  C61 C62 . 1.403(7) ?
  C62 C63 . 1.375(8) ?
  C62 H62 .  .9300 ?
  C63 C64 . 1.359(9) ?
  C63 H63 .  .9300 ?
  C64 C65 . 1.388(9) ?
  C64 H64 .  .9300 ?
  C65 C66 . 1.371(8) ?
  C65 H65 .  .9300 ?
  C66 H66 .  .9300 ?
  B1 B2 . 1.756(9) ?
  B1 B3 . 1.757(9) ?
  B1 B4 . 1.761(10) ?
  B1 B6 . 1.792(9) ?
  B1 B5 . 1.796(10) ?
  B1 H1 . 1.10(5) ?
  B2 B6 . 1.778(9) ?
  B2 B11 . 1.780(9) ?
  B2 B3 . 1.803(9) ?
  B2 H2 . 1.04(5) ?
  B3 B4 . 1.766(9) ?
  B3 B8 . 1.781(9) ?
  B3 H3 . 1.05(6) ?
  B4 B8 . 1.779(9) ?
  B4 B9 . 1.796(10) ?
  B4 B5 . 1.797(9) ?
  B4 H4 . 1.06(6) ?
  B5 B10 . 1.724(9) ?
  B5 B9 . 1.746(9) ?
  B5 B6 . 1.782(9) ?
  B5 H5 . 1.11(5) ?
  B6 B11 . 1.730(9) ?
  B6 B10 . 1.748(9) ?
  B6 H6 . 1.20(6) ?
  B8 B9 . 1.862(8) ?
  B8 H8 . 1.08(5) ?
  B8 H1U . 1.28(7) ?
  B9 B10 . 2.025(9) ?
  B9 H1U . 1.42(7) ?
  B10 B11 . 1.818(9) ?
  B10 H10 . 1.11(5) ?
  B10 H2U . 1.07(5) ?
  B11 H11 . 1.04(5) ?
  B11 H2U . 1.23(5) ?
  Cl1 C1S . 1.609(12) ?
  Cl2 C1S . 1.704(13) ?
  C1S H1S .  .9700 ?
  C1S H2S .  .9700 ?