#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012129.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_2012129
loop_
_publ_author_name
'Nie, Yong'
'Hu, Chun-Hua'
'Li, Xue'
'Yong, Wei'
'Dou, Jian Min'
'Sun, Jie'
'Jin, Ruo-Shui'
'Zheng, Pei-Ju'
_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~,
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              897
_journal_page_last               899
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Pt (C H14 B10 O) (C18 H15 P)2] , 0.5C H2 Cl2'
_chemical_formula_moiety         'C37 H44 B10 O P2 Pt , 0.5C H2 Cl2'
_chemical_formula_sum            'C37.5 H45 B10 Cl O P2 Pt'
_chemical_formula_weight         912.32
_chemical_name_common
'[(PPh~3~)~2~PtB~10~H~11~-8-(OCH~3~)]0.5(CH~2~Cl~2~)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.850(2)
_cell_length_b                   25.824(7)
_cell_length_c                   13.308(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4249.9(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.426
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C37.50 H45 B10 Cl O P2 Pt'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012129
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'
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 .699111(18) .192397(8) .859548(16) .02893(10) Uani d . 1 . . Pt
P1 .77647(13) .14883(6) .73977(12) .0335(3) Uani d . 1 . . P
P2 .61525(14) .12207(6) .91964(13) .0369(4) Uani d . 1 . . P
O1 .4562(4) .21328(18) .8252(3) .0437(11) Uani d . 1 . . O
C1 .3641(6) .2219(3) .7389(6) .059(2) Uani d . 1 . . C
H1A .3093 .1968 .7401 .089 Uiso calc R 1 . . H
H1B .3845 .2187 .6750 .089 Uiso calc R 1 . . H
H1C .3364 .2561 .7436 .089 Uiso calc R 1 . . H
C11 .7424(5) .1844(2) .6165(5) .0354(14) Uani d . 1 . . C
C12 .6346(6) .1948(2) .5681(6) .0462(16) Uani d . 1 . . C
H12 .5826 .1868 .6025 .055 Uiso calc R 1 . . H
C13 .6030(6) .2167(3) .4704(6) .0541(18) Uani d . 1 . . C
H13 .5300 .2223 .4385 .065 Uiso calc R 1 . . H
C14 .6789(7) .2303(3) .4199(6) .061(2) Uani d . 1 . . C
H14 .6575 .2441 .3529 .073 Uiso calc R 1 . . H
C15 .7870(6) .2234(3) .4692(6) .060(2) Uani d . 1 . . C
H15 .8389 .2341 .4367 .072 Uiso calc R 1 . . H
C16 .8187(6) .2007(3) .5662(6) .0495(17) Uani d . 1 . . C
H16 .8919 .1962 .5987 .059 Uiso calc R 1 . . H
C21 .7404(5) .0820(2) .6954(5) .0386(14) Uani d . 1 . . C
C22 .6695(6) .0703(3) .5996(6) .0526(18) Uani d . 1 . . C
H22 .6372 .0971 .5554 .063 Uiso calc R 1 . . H
C23 .6456(7) .0199(3) .5683(7) .069(2) Uani d . 1 . . C
H23 .5957 .0126 .5049 .082 Uiso calc R 1 . . H
C24 .6967(8) -.0194(3) .6322(8) .080(3) Uani d . 1 . . C
H24 .6818 -.0535 .6113 .096 Uiso calc R 1 . . H
C25 .7696(8) -.0091(3) .7265(7) .069(2) Uani d . 1 . . C
H25 .8042 -.0360 .7692 .083 Uiso calc R 1 . . H
C26 .7905(6) .0415(3) .7568(6) .0519(18) Uani d . 1 . . C
H26 .8400 .0486 .8206 .062 Uiso calc R 1 . . H
C31 .9225(5) .1433(2) .7838(5) .0394(14) Uani d . 1 . . C
C32 .9807(6) .1205(3) .7199(6) .0540(18) Uani d . 1 . . C
H32 .9444 .1094 .6531 .065 Uiso calc R 1 . . H
C33 1.0912(6) .1147(3) .7553(7) .065(2) Uani d . 1 . . C
H33 1.1290 .1003 .7116 .079 Uiso calc R 1 . . H
C34 1.1455(6) .1296(3) .8532(8) .066(2) Uani d . 1 . . C
H34 1.2202 .1255 .8760 .079 Uiso calc R 1 . . H
C35 1.0910(6) .1506(3) .9189(7) .060(2) Uani d . 1 . . C
H35 1.1282 .1598 .9867 .072 Uiso calc R 1 . . H
C36 .9799(6) .1580(3) .8836(5) .0477(17) Uani d . 1 . . C
H36 .9435 .1732 .9277 .057 Uiso calc R 1 . . H
C41 .5037(5) .0890(2) .8277(5) .0394(15) Uani d . 1 . . C
C42 .4790(6) .1019(3) .7232(5) .0468(16) Uani d . 1 . . C
H42 .5198 .1269 .7011 .056 Uiso calc R 1 . . H
C43 .3953(6) .0784(3) .6515(6) .061(2) Uani d . 1 . . C
H43 .3793 .0875 .5814 .073 Uiso calc R 1 . . H
C44 .3350(7) .0410(4) .6842(8) .075(3) Uani d . 1 . . C
H44 .2791 .0245 .6355 .090 Uiso calc R 1 . . H
C45 .3568(8) .0280(3) .7882(8) .078(3) Uani d . 1 . . C
H45 .3157 .0029 .8098 .094 Uiso calc R 1 . . H
C46 .4394(7) .0523(3) .8594(6) .062(2) Uani d . 1 . . C
H46 .4530 .0442 .9298 .075 Uiso calc R 1 . . H
C51 .7207(6) .0737(3) .9696(6) .0510(18) Uani d . 1 . . C
C52 .7031(7) .0204(3) .9567(7) .066(2) Uani d . 1 . . C
H52 .6352 .0084 .9200 .079 Uiso calc R 1 . . H
C53 .7825(10) -.0139(4) .9965(9) .092(3) Uani d . 1 . . C
H53 .7696 -.0492 .9862 .110 Uiso calc R 1 . . H
C54 .8817(10) .0032(5) 1.0516(9) .104(4) Uani d . 1 . . C
H54 .9361 -.0206 1.0794 .124 Uiso calc R 1 . . H
C55 .9033(8) .0565(4) 1.0673(8) .090(3) Uani d . 1 . . C
H55 .9714 .0678 1.1049 .108 Uiso calc R 1 . . H
C56 .8218(6) .0915(3) 1.0259(6) .063(2) Uani d . 1 . . C
H56 .8344 .1269 1.0357 .075 Uiso calc R 1 . . H
C61 .5635(5) .1319(2) 1.0338(5) .0403(15) Uani d . 1 . . C
C62 .6251(8) .1209(4) 1.1329(6) .089(3) Uani d . 1 . . C
H62 .6954 .1087 1.1437 .106 Uiso calc R 1 . . H
C63 .5821(10) .1280(5) 1.2176(7) .114(5) Uani d . 1 . . C
H63 .6244 .1211 1.2849 .137 Uiso calc R 1 . . H
C64 .4778(9) .1452(4) 1.2023(7) .095(3) Uani d . 1 . . C
H64 .4488 .1484 1.2588 .114 Uiso calc R 1 . . H
C65 .4182(8) .1571(4) 1.1066(7) .077(3) Uani d . 1 . . C
H65 .3483 .1697 1.0966 .093 Uiso calc R 1 . . H
C66 .4603(6) .1508(3) 1.0220(6) .058(2) Uani d . 1 . . C
H66 .4180 .1594 .9556 .070 Uiso calc R 1 . . H
B1 .7087(7) .3118(3) .9745(7) .0449(18) Uani d . 1 . . B
H1 .7321 .3322 1.0499 .054 Uiso calc R 1 . . H
B2 .7851(6) .2598(3) .9467(6) .0383(16) Uani d . 1 . . B
H2 .8578 .2465 1.0058 .046 Uiso calc R 1 . . H
B3 .6514(6) .2491(3) .9658(5) .0374(16) Uani d . 1 . . B
H3 .6401 .2295 1.0355 .045 Uiso calc R 1 . . H
B4 .5714(7) .3031(3) .9086(6) .0429(18) Uani d . 1 . . B
H4 .5079 .3186 .9413 .052 Uiso calc R 1 . . H
B5 .6523(7) .3427(3) .8528(6) .0454(19) Uani d . 1 . . B
H5 .6369 .3846 .8471 .054 Uiso calc R 1 . . H
B6 .7867(7) .3196(3) .8829(6) .0417(17) Uani d . 1 . . B
H6 .8579 .3451 .9003 .050 Uiso calc R 1 . . H
B8 .5483(6) .2432(3) .8437(5) .0368(16) Uani d . 1 . . B
B9 .5557(7) .3046(3) .7697(6) .0434(18) Uani d . 1 . . B
H9 .4919 .3072 .6956 .052 Uiso calc R 1 . . H
B10 .6993(7) .3158(3) .7552(6) .0434(18) Uani d . 1 . . B
H10 .7010 .3242 .6746 .052 Uiso calc R 1 . . H
B11 .7897(6) .2613(3) .8132(6) .0369(16) Uani d . 1 . . B
H11 .8360 .2456 .7618 .044 Uiso calc R 1 . . H
H1U .569(5) .261(3) .750(5) .053(19) Uiso d . 1 . . H
H2U .718(4) .266(2) .741(4) .029(15) Uiso d . 1 . . H
Cl2 .8352(7) .0758(3) .4255(8) .175(4) Uani d PD .50 . . Cl
Cl1 .9635(8) .0140(3) .3448(8) .167(4) Uani d PD .50 . . Cl
C1S .9467(17) .0601(9) .411(3) .170(16) Uani d PD .50 . . C
H1S .9741 .0903 .3830 .204 Uiso calc PR .50 . . H
H2S .9942 .0546 .4804 .204 Uiso calc PR .50 . . 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 .03273(16) .02862(13) .02808(13) .00030(10) .01277(9) -.00093(9)
P1 .0356(9) .0338(8) .0339(8) .0007(7) .0142(7) -.0043(6)
P2 .0452(10) .0334(8) .0369(8) .0015(7) .0193(7) .0039(6)
O1 .039(3) .050(3) .044(3) -.009(2) .016(2) .003(2)
C1 .046(5) .082(6) .048(4) -.009(4) .010(3) .003(4)
C11 .040(4) .036(3) .035(3) .001(3) .018(3) .000(2)
C12 .041(4) .050(4) .053(4) -.003(3) .024(3) .007(3)
C13 .049(4) .058(4) .055(4) .006(4) .012(3) .009(4)
C14 .072(6) .065(5) .049(4) .009(4) .023(4) .015(4)
C15 .058(5) .071(5) .061(5) .004(4) .035(4) .020(4)
C16 .043(4) .061(4) .050(4) .002(3) .021(3) .004(3)
C21 .041(4) .035(3) .044(3) -.004(3) .019(3) -.012(3)
C22 .054(5) .041(4) .057(4) .002(3) .006(3) -.009(3)
C23 .064(5) .061(5) .073(6) -.009(4) .007(4) -.025(4)
C24 .106(8) .046(5) .095(7) -.008(5) .039(6) -.027(5)
C25 .093(7) .047(4) .073(6) .008(4) .031(5) -.005(4)
C26 .070(5) .041(4) .049(4) -.003(3) .023(4) -.009(3)
C31 .042(4) .034(3) .045(4) .004(3) .016(3) -.001(3)
C32 .046(4) .058(4) .059(5) .001(3) .015(3) -.016(4)
C33 .044(5) .065(5) .097(7) .011(4) .034(5) .002(5)
C34 .034(4) .058(5) .102(7) .002(4) .014(4) .008(5)
C35 .045(5) .053(4) .071(5) -.003(4) -.005(4) .004(4)
C36 .052(5) .042(4) .047(4) .000(3) .010(3) -.001(3)
C41 .044(4) .033(3) .049(4) -.005(3) .024(3) -.003(3)
C42 .051(4) .046(4) .046(4) -.009(3) .018(3) -.002(3)
C43 .067(5) .060(5) .057(5) -.008(4) .020(4) -.013(4)
C44 .066(6) .074(6) .084(6) -.018(5) .017(5) -.031(5)
C45 .076(6) .067(6) .098(7) -.037(5) .034(5) -.012(5)
C46 .076(6) .057(5) .062(5) -.022(4) .032(4) .003(4)
C51 .062(5) .053(4) .050(4) .018(4) .035(4) .017(3)
C52 .077(6) .045(4) .091(6) .020(4) .048(5) .018(4)
C53 .110(9) .068(6) .121(9) .040(6) .071(8) .038(6)
C54 .108(9) .102(8) .119(9) .065(8) .062(8) .073(7)
C55 .062(6) .128(9) .088(7) .044(6) .032(5) .048(6)
C56 .061(5) .073(5) .058(5) .018(4) .023(4) .019(4)
C61 .054(4) .033(3) .040(3) .004(3) .023(3) .002(3)
C62 .090(7) .136(9) .044(5) .055(6) .024(5) .014(5)
C63 .135(10) .176(12) .039(5) .070(9) .039(6) .011(6)
C64 .113(9) .127(9) .064(6) .042(7) .057(6) .022(6)
C65 .075(6) .101(7) .074(6) .016(5) .049(5) .021(5)
C66 .054(5) .077(5) .051(4) .009(4) .029(4) .013(4)
B1 .045(5) .038(4) .054(5) -.001(3) .016(4) -.012(3)
B2 .043(4) .035(4) .040(4) -.004(3) .016(3) -.005(3)
B3 .046(5) .035(4) .035(4) -.003(3) .017(3) -.002(3)
B4 .045(5) .039(4) .048(4) -.001(3) .020(4) -.009(3)
B5 .058(5) .030(4) .055(5) .001(3) .026(4) .000(3)
B6 .044(5) .037(4) .047(4) -.004(3) .017(4) -.002(3)
B8 .040(4) .041(4) .032(3) .004(3) .013(3) .004(3)
B9 .049(5) .037(4) .047(4) .003(3) .016(4) .007(3)
B10 .051(5) .040(4) .042(4) -.001(3) .016(4) .006(3)
B11 .041(4) .036(4) .035(4) -.007(3) .013(3) -.003(3)
Cl2 .141(7) .136(6) .242(11) -.038(5) .041(7) -.085(7)
Cl1 .183(9) .137(7) .213(10) -.006(6) .107(8) -.025(6)
C1S .16(3) .12(2) .29(4) -.089(19) .17(3) -.12(2)
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 B2 . 2.214(7) ?
Pt7 B3 . 2.234(7) ?
Pt7 B11 . 2.301(7) ?
Pt7 B8 . 2.303(7) ?
Pt7 P2 . 2.3595(16) ?
Pt7 P1 . 2.3783(15) ?
P1 C31 . 1.813(7) ?
P1 C11 . 1.827(6) ?
P1 C21 . 1.842(6) ?
P2 C41 . 1.824(7) ?
P2 C51 . 1.831(7) ?
P2 C61 . 1.834(6) ?
O1 B8 . 1.379(9) ?
O1 C1 . 1.425(8) ?
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
C11 C12 . 1.386(9) ?
C11 C16 . 1.394(9) ?
C12 C13 . 1.374(10) ?
C12 H12 . .9300 ?
C13 C14 . 1.372(10) ?
C13 H13 . .9300 ?
C14 C15 . 1.377(10) ?
C14 H14 . .9300 ?
C15 C16 . 1.374(10) ?
C15 H15 . .9300 ?
C16 H16 . .9300 ?
C21 C26 . 1.374(10) ?
C21 C22 . 1.384(9) ?
C22 C23 . 1.375(10) ?
C22 H22 . .9300 ?
C23 C24 . 1.372(12) ?
C23 H23 . .9300 ?
C24 C25 . 1.372(12) ?
C24 H24 . .9300 ?
C25 C26 . 1.373(10) ?
C25 H25 . .9300 ?
C26 H26 . .9300 ?
C31 C36 . 1.386(9) ?
C31 C32 . 1.405(9) ?
C32 C33 . 1.378(10) ?
C32 H32 . .9300 ?
C33 C34 . 1.356(12) ?
C33 H33 . .9300 ?
C34 C35 . 1.373(12) ?
C34 H34 . .9300 ?
C35 C36 . 1.389(10) ?
C35 H35 . .9300 ?
C36 H36 . .9300 ?
C41 C42 . 1.380(9) ?
C41 C46 . 1.397(9) ?
C42 C43 . 1.370(10) ?
C42 H42 . .9300 ?
C43 C44 . 1.380(12) ?
C43 H43 . .9300 ?
C44 C45 . 1.377(13) ?
C44 H44 . .9300 ?
C45 C46 . 1.368(11) ?
C45 H45 . .9300 ?
C46 H46 . .9300 ?
C51 C56 . 1.390(11) ?
C51 C52 . 1.397(11) ?
C52 C53 . 1.346(12) ?
C52 H52 . .9300 ?
C53 C54 . 1.360(15) ?
C53 H53 . .9300 ?
C54 C55 . 1.407(16) ?
C54 H54 . .9300 ?
C55 C56 . 1.381(11) ?
C55 H55 . .9300 ?
C56 H56 . .9300 ?
C61 C62 . 1.371(10) ?
C61 C66 . 1.382(10) ?
C62 C63 . 1.396(11) ?
C62 H62 . .9300 ?
C63 C64 . 1.373(14) ?
C63 H63 . .9300 ?
C64 C65 . 1.332(12) ?
C64 H64 . .9300 ?
C65 C66 . 1.385(10) ?
C65 H65 . .9300 ?
C66 H66 . .9300 ?
B1 B4 . 1.759(12) ?
B1 B2 . 1.760(10) ?
B1 B3 . 1.769(10) ?
B1 B5 . 1.773(12) ?
B1 B6 . 1.787(11) ?
B1 H1 . 1.1000 ?
B2 B6 . 1.765(10) ?
B2 B11 . 1.793(10) ?
B2 B3 . 1.825(10) ?
B2 H2 . 1.1000 ?
B3 B4 . 1.775(10) ?
B3 B8 . 1.803(10) ?
B3 H3 . 1.1000 ?
B4 B8 . 1.756(10) ?
B4 B5 . 1.760(11) ?
B4 B9 . 1.804(11) ?
B4 H4 . 1.1000 ?
B5 B10 . 1.720(11) ?
B5 B9 . 1.728(11) ?
B5 B6 . 1.766(11) ?
B5 H5 . 1.1000 ?
B6 B10 . 1.766(11) ?
B6 B11 . 1.774(10) ?
B6 H6 . 1.1000 ?
B8 B9 . 1.882(10) ?
B8 H1U . 1.43(7) ?
B9 B10 . 1.929(12) ?
B9 H9 . 1.1000 ?
B9 H1U . 1.17(7) ?
B10 B11 . 1.854(11) ?
B10 H10 . 1.1000 ?
B10 H2U . 1.33(5) ?
B11 H11 . 1.1000 ?
B11 H2U . 1.15(5) ?
Cl2 C1S . 1.552(16) ?
Cl1 C1S . 1.531(15) ?
C1S H1S . .9700 ?
C1S H2S . .9700 ?