#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012096.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_2012096
loop_
_publ_author_name
'Haupt, Hans-J\"urgen'
'Fl\"orke, Ulrich'
'Klose, Stefanie'
_publ_section_title
;
 Pseudo-trigonal bipyramidally coordinated platinum atom in
 dicarbonylbis(octacarbonyl-\m-dicyclohexylphosphidodirhenium)platinum(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              810
_journal_page_last               811
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[PtRe4 (CO)18 (C12 H22 P)2 ]'
_chemical_formula_moiety         'C42 H44 O18 P2 Pt Re4'
_chemical_formula_sum            'C42 H44 O18 P2 Pt Re4'
_chemical_formula_weight         1838.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.561(2)
_cell_length_b                   16.728(3)
_cell_length_c                   17.408(6)
_cell_measurement_temperature    203(2)
_cell_volume                     4994(2)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    2.445
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2012096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt1 -.13666(5) .77198(6) .61435(6) .0344(2) Uani d U 1 . . Pt
Re1 .02254(5) .73598(6) .60120(5) .0306(2) Uani d U 1 . . Re
Re2 -.02303(5) .82922(6) .74965(6) .0302(2) Uani d U 1 . . Re
Re3 -.28918(5) .73284(6) .52740(6) .0304(2) Uani d U 1 . . Re
Re4 -.38559(5) .61900(6) .40553(6) .0322(2) Uani d U 1 . . Re
P1 .1020(3) .7773(4) .7288(3) .0301(12) Uani d U 1 . . P
P2 -.4254(3) .7394(4) .4603(4) .0331(13) Uani d U 1 . . P
O1 .0310(9) .8999(10) .5165(10) .046(4) Uani d U 1 . . O
C1 .0275(12) .8417(13) .5502(13) .031(4) Uani d U 1 . . C
O2 .0119(12) .5667(11) .6715(12) .072(6) Uani d U 1 . . O
C2 .0148(15) .6298(14) .6479(15) .042(5) Uani d U 1 . . C
O3 -.0892(8) .6832(10) .4455(10) .049(5) Uani d U 1 . . O
C3 -.0494(13) .7047(14) .5034(15) .042(5) Uani d U 1 . . C
O4 .1674(9) .6786(11) .5457(11) .056(5) Uani d U 1 . . O
C4 .1154(13) .6997(13) .5659(14) .037(5) Uani d U 1 . . C
O5 -.0407(9) .6729(10) .8449(10) .050(5) Uani d U 1 . . O
C5 -.0331(13) .7258(13) .8079(11) .028(4) Uani d U 1 . . C
O6 -.0033(10) .9914(10) .6649(10) .050(5) Uani d U 1 . . O
C6 -.0099(11) .9306(14) .6953(13) .030(4) Uani d U 1 . . C
O7 .0502(9) .9086(10) .9083(9) .046(4) Uani d U 1 . . O
C7 .0239(12) .8794(12) .8495(13) .028(4) Uani d U 1 . . C
O8 -.1857(8) .8813(11) .7792(11) .050(5) Uani d U 1 . . O
C8 -.1267(12) .8617(13) .7653(13) .032(4) Uani d U 1 . . C
O9 -.1457(10) .9309(11) .5287(11) .058(5) Uani d U 1 . . O
C9 -.1396(12) .8708(14) .5585(14) .035(4) Uani d U 1 . . C
O10 -.1499(10) .6152(12) .7002(11) .063(6) Uani d U 1 . . O
C10 -.1473(14) .6742(16) .6695(13) .041(5) Uani d U 1 . . C
O11 -.2405(9) .8193(10) .3846(10) .049(5) Uani d U 1 . . O
C11 -.2576(12) .7886(16) .4388(14) .041(5) Uani d U 1 . . C
O12 -.1938(10) .5779(11) .5093(12) .062(5) Uani d U 1 . . O
C12 -.2325(11) .6343(14) .5079(16) .042(5) Uani d U 1 . . C
O13 -.3084(9) .8931(10) .6154(11) .049(5) Uani d U 1 . . O
C13 -.2979(13) .8360(13) .5828(14) .035(4) Uani d U 1 . . C
O14 -.3374(9) .6491(9) .6697(9) .039(4) Uani d U 1 . . O
C14 -.3197(12) .6777(12) .6159(13) .030(4) Uani d U 1 . . C
O15 -.2839(10) .4811(11) .3645(11) .057(5) Uani d U 1 . . O
C15 -.3215(13) .5306(13) .3795(15) .037(5) Uani d U 1 . . C
O16 -.3517(11) .7080(10) .2587(11) .058(5) Uani d U 1 . . O
C16 -.3632(12) .6754(13) .3126(13) .030(4) Uani d U 1 . . C
O17 -.4220(9) .5205(10) .5451(10) .044(4) Uani d U 1 . . O
C17 -.4093(12) .5591(14) .4939(13) .033(4) Uani d U 1 . . C
O18 -.5402(9) .5650(12) .3008(11) .056(5) Uani d U 1 . . O
C18 -.4804(14) .5857(15) .3400(14) .042(5) Uani d U 1 . . C
C21 .1876(12) .8453(12) .7341(10) .039(5) Uani d DU 1 . . C
H21 .2344 .8112 .7502 .047 Uiso calc R 1 . . H
C22 .1948(12) .8842(13) .6568(11) .045(5) Uani d DU 1 . . C
H22A .1931 .8429 .6165 .054 Uiso calc R 1 . . H
H22B .1507 .9205 .6389 .054 Uiso calc R 1 . . H
C23 .2709(12) .9307(13) .6670(13) .053(6) Uani d DU 1 . . C
H23A .2743 .9556 .6169 .064 Uiso calc R 1 . . H
H23B .3149 .8938 .6821 .064 Uiso calc R 1 . . H
C24 .2760(13) .9953(11) .7300(11) .044(5) Uani d DU 1 . . C
H24A .3264 1.0226 .7375 .053 Uiso calc R 1 . . H
H24B .2348 1.0350 .7131 .053 Uiso calc R 1 . . H
C25 .2670(12) .9573(13) .8074(11) .047(5) Uani d DU 1 . . C
H25A .3120 .9228 .8273 .056 Uiso calc R 1 . . H
H25B .2665 .9995 .8463 .056 Uiso calc R 1 . . H
C26 .1931(11) .9083(12) .7981(11) .040(5) Uani d DU 1 . . C
H26A .1478 .9439 .7850 .049 Uiso calc R 1 . . H
H26B .1918 .8821 .8481 .049 Uiso calc R 1 . . H
C31 .1413(12) .6920(12) .7931(10) .041(5) Uani d DU 1 . . C
H31 .0967 .6558 .7928 .050 Uiso calc R 1 . . H
C32 .1717(12) .7169(10) .8798(10) .035(4) Uani d DU 1 . . C
H32A .1314 .7476 .8979 .042 Uiso calc R 1 . . H
H32B .2176 .7512 .8839 .042 Uiso calc R 1 . . H
C33 .1935(12) .6424(12) .9329(11) .049(6) Uani d DU 1 . . C
H33A .2144 .6594 .9872 .059 Uiso calc R 1 . . H
H33B .1468 .6102 .9322 .059 Uiso calc R 1 . . H
C34 .2550(11) .5912(12) .9037(11) .044(5) Uani d DU 1 . . C
H34A .3035 .6218 .9088 .053 Uiso calc R 1 . . H
H34B .2665 .5431 .9363 .053 Uiso calc R 1 . . H
C35 .2250(14) .5669(11) .8170(11) .048(6) Uani d DU 1 . . C
H35A .1789 .5328 .8127 .058 Uiso calc R 1 . . H
H35B .2653 .5360 .7991 .058 Uiso calc R 1 . . H
C36 .2037(14) .6411(12) .7639(12) .049(6) Uani d DU 1 . . C
H36A .1833 .6241 .7095 .059 Uiso calc R 1 . . H
H36B .2505 .6734 .7651 .059 Uiso calc R 1 . . H
C41 -.4939(9) .7258(12) .5247(11) .033(4) Uani d DU 1 . . C
H41 -.4698 .6854 .5640 .040 Uiso calc R 1 . . H
C42 -.5750(10) .6907(13) .4839(11) .038(5) Uani d DU 1 . . C
H42A -.6056 .7315 .4504 .045 Uiso calc R 1 . . H
H42B -.5677 .6454 .4505 .045 Uiso calc R 1 . . H
C43 -.6194(12) .6627(13) .5473(13) .050(6) Uani d DU 1 . . C
H43A -.6701 .6406 .5216 .060 Uiso calc R 1 . . H
H43B -.5896 .6204 .5794 .060 Uiso calc R 1 . . H
C44 -.6316(11) .7336(14) .6009(13) .056(6) Uani d DU 1 . . C
H44A -.6572 .7144 .6422 .068 Uiso calc R 1 . . H
H44B -.6654 .7737 .5697 .068 Uiso calc R 1 . . H
C45 -.5520(11) .7721(15) .6390(12) .053(6) Uani d DU 1 . . C
H45A -.5194 .7332 .6733 .063 Uiso calc R 1 . . H
H45B -.5603 .8182 .6710 .063 Uiso calc R 1 . . H
C46 -.5104(12) .7994(12) .5730(12) .044(5) Uani d DU 1 . . C
H46A -.5434 .8376 .5382 .053 Uiso calc R 1 . . H
H46B -.4612 .8261 .5964 .053 Uiso calc R 1 . . H
C51 -.4505(9) .8276(10) .3938(13) .036(4) Uani d DU 1 . . C
H51 -.4180 .8248 .3539 .043 Uiso calc R 1 . . H
C52 -.4345(12) .9088(9) .4360(12) .043(5) Uani d DU 1 . . C
H52A -.4635 .9116 .4782 .051 Uiso calc R 1 . . H
H52B -.3788 .9129 .4602 .051 Uiso calc R 1 . . H
C53 -.4582(12) .9797(11) .3796(13) .050(6) Uani d DU 1 . . C
H53A -.4509 1.0297 .4096 .060 Uiso calc R 1 . . H
H53B -.4243 .9813 .3416 .060 Uiso calc R 1 . . H
C54 -.5435(11) .9733(11) .3352(14) .050(6) Uani d DU 1 . . C
H54A -.5559 1.0173 .2974 .060 Uiso calc R 1 . . H
H54B -.5780 .9773 .3724 .060 Uiso calc R 1 . . H
C55 -.5565(14) .8926(11) .2914(12) .056(6) Uani d DU 1 . . C
H55A -.6110 .8884 .2632 .067 Uiso calc R 1 . . H
H55B -.5235 .8897 .2528 .067 Uiso calc R 1 . . H
C56 -.5368(10) .8230(11) .3498(13) .046(6) Uani d DU 1 . . C
H56A -.5463 .7721 .3215 .055 Uiso calc R 1 . . H
H56B -.5706 .8253 .3879 .055 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 .0285(4) .0394(5) .0349(5) -.0035(4) .0060(4) -.0022(5)
Re1 .0304(4) .0338(5) .0276(5) -.0027(4) .0067(4) -.0015(4)
Re2 .0311(5) .0312(5) .0292(5) .0004(4) .0084(4) -.0009(4)
Re3 .0281(4) .0322(5) .0305(5) -.0018(4) .0054(4) .0001(4)
Re4 .0313(5) .0335(5) .0323(5) -.0007(4) .0078(4) -.0024(4)
P1 .033(3) .030(3) .029(3) .002(2) .011(2) .002(3)
P2 .031(3) .037(3) .032(3) -.001(2) .008(2) -.001(3)
O1 .054(10) .037(8) .049(12) .000(8) .015(9) .002(7)
C1 .031(9) .034(7) .027(9) .007(7) .006(8) -.003(7)
O2 .101(15) .039(9) .067(15) -.018(11) -.007(12) .010(9)
C2 .060(13) .025(7) .043(13) .003(7) .014(10) -.011(7)
O3 .032(9) .055(11) .056(10) -.011(8) -.001(7) -.017(10)
C3 .041(10) .041(12) .042(9) -.005(9) .007(6) -.011(9)
O4 .038(9) .059(12) .078(14) -.009(8) .026(9) -.013(11)
C4 .041(8) .031(11) .036(11) .013(8) .002(8) .003(9)
O5 .054(10) .041(9) .058(12) .017(8) .017(9) .027(8)
C5 .050(11) .031(7) .019(8) .001(8) .019(7) -.007(6)
O6 .063(11) .047(9) .047(12) -.015(9) .028(10) .003(8)
C6 .023(9) .038(8) .028(10) .003(6) .001(8) .005(7)
O7 .059(11) .053(11) .025(8) -.008(9) .005(8) -.009(8)
C7 .039(10) .016(9) .031(8) .008(8) .008(7) -.002(7)
O8 .023(7) .070(12) .060(12) .004(8) .012(8) .010(10)
C8 .030(7) .037(12) .028(10) .000(7) .008(7) .005(8)
O9 .056(11) .054(10) .065(14) -.002(9) .014(10) .025(9)
C9 .031(9) .044(10) .033(10) .001(6) .012(8) .005(9)
O10 .053(11) .074(12) .063(13) -.016(10) .012(10) .034(10)
C10 .050(10) .058(11) .015(11) -.020(10) .008(7) .007(8)
O11 .043(9) .059(12) .054(11) -.015(9) .030(9) .002(9)
C11 .029(9) .066(12) .030(8) -.009(9) .007(6) .003(8)
O12 .052(11) .049(10) .087(15) .012(8) .020(11) .001(11)
C12 .016(7) .038(8) .076(16) -.009(6) .021(7) -.017(9)
O13 .031(8) .043(9) .072(13) .001(8) .010(9) -.014(8)
C13 .040(8) .026(7) .040(12) -.006(7) .012(9) .001(7)
O14 .052(10) .047(10) .022(8) .015(8) .014(7) .012(7)
C14 .036(9) .023(9) .033(7) -.005(8) .009(6) -.003(7)
O15 .055(11) .054(11) .069(13) .005(8) .026(10) -.025(10)
C15 .041(10) .022(8) .054(14) -.006(7) .020(10) -.001(7)
O16 .088(13) .039(10) .046(11) -.005(10) .014(10) .015(8)
C16 .030(10) .027(10) .030(7) .002(8) .001(7) -.003(6)
O17 .046(9) .050(11) .039(10) -.008(8) .015(8) .007(8)
C17 .030(11) .040(8) .027(9) -.011(8) .003(8) -.006(8)
O18 .032(8) .083(14) .052(12) -.009(9) .005(7) -.001(11)
C18 .045(8) .050(13) .026(11) -.007(8) -.001(8) -.004(9)
C21 .029(8) .060(12) .031(10) -.015(8) .013(8) -.016(8)
C22 .044(12) .052(13) .047(11) -.018(9) .028(10) -.012(9)
C23 .049(12) .050(13) .076(14) -.020(10) .045(12) -.020(11)
C24 .039(11) .035(12) .060(13) -.014(9) .013(11) -.010(9)
C25 .044(12) .044(13) .042(11) -.004(9) -.012(11) -.003(10)
C26 .042(11) .038(11) .040(11) .000(8) .006(10) -.004(9)
C31 .051(12) .037(10) .034(8) .013(7) .005(8) -.001(8)
C32 .042(11) .022(10) .038(8) .004(8) .004(9) -.002(7)
C33 .040(12) .062(14) .045(10) .017(11) .009(10) .022(10)
C34 .034(11) .035(11) .060(11) .001(8) .002(10) .010(10)
C35 .053(13) .037(12) .052(12) .010(9) .006(11) .014(9)
C36 .069(14) .035(12) .046(11) .018(9) .021(11) .003(9)
C41 .032(7) .035(10) .034(11) -.008(8) .010(7) -.007(8)
C42 .041(9) .038(12) .036(12) -.009(9) .015(8) -.004(9)
C43 .041(11) .056(14) .063(15) -.003(10) .032(10) .005(10)
C44 .044(11) .080(16) .057(14) .000(11) .038(10) -.001(12)
C45 .046(11) .066(15) .055(14) .005(11) .030(10) -.005(11)
C46 .036(11) .046(12) .054(14) -.007(9) .017(9) -.013(9)
C51 .020(8) .031(6) .052(12) -.017(7) -.002(8) .005(7)
C52 .050(12) .028(7) .052(14) -.021(9) .017(9) .010(8)
C53 .064(12) .033(9) .050(15) .000(11) .004(11) .006(10)
C54 .049(11) .044(10) .059(15) -.009(11) .014(10) .007(10)
C55 .061(14) .057(13) .044(14) .006(11) -.005(10) -.004(9)
C56 .046(10) .047(10) .033(12) .007(9) -.015(9) -.013(9)
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 C9 . 1.91(2) ?
Pt1 C10 . 1.93(2) ?
Pt1 Re3 . 2.8548(13) y
Pt1 Re2 . 2.9025(15) y
Pt1 Re1 . 2.9165(12) y
Re1 Re2 . 3.2620(15) y
Re1 C4 . 1.96(2) ?
Re1 C3 . 1.96(2) ?
Re1 C2 . 1.97(2) ?
Re1 C1 . 1.99(2) ?
Re1 P1 . 2.454(6) y
Re2 C7 . 1.95(2) ?
Re2 C8 . 1.97(2) ?
Re2 C6 . 1.98(2) ?
Re2 C5 . 2.03(2) ?
Re2 P1 . 2.459(6) y
Re3 C14 . 1.97(2) ?
Re3 C11 . 1.98(2) ?
Re3 C12 . 1.99(2) ?
Re3 C13 . 2.00(2) ?
Re3 P2 . 2.429(6) y
Re3 Re4 . 3.0739(15) y
Re4 C18 . 1.89(2) ?
Re4 C17 . 1.95(2) ?
Re4 C15 . 1.97(2) ?
Re4 C16 . 1.98(2) ?
Re4 P2 . 2.396(6) y
P1 C31 . 1.853(19) ?
P1 C21 . 1.872(18) ?
P2 C41 . 1.825(18) ?
P2 C51 . 1.870(19) ?
O1 C1 . 1.14(2) ?
O2 C2 . 1.14(3) ?
O3 C3 . 1.15(3) ?
O4 C4 . 1.10(2) ?
O5 C5 . 1.12(2) ?
O6 C6 . 1.16(2) ?
O7 C7 . 1.14(2) ?
O8 C8 . 1.16(2) ?
O9 C9 . 1.12(3) ?
O10 C10 . 1.13(3) ?
O11 C11 . 1.17(3) ?
O12 C12 . 1.16(3) ?
O13 C13 . 1.15(3) ?
O14 C14 . 1.15(2) ?
O15 C15 . 1.12(2) ?
O16 C16 . 1.14(3) ?
O17 C17 . 1.16(3) ?
O18 C18 . 1.18(3) ?
C21 C26 . 1.523(15) ?
C21 C22 . 1.525(15) ?
C22 C23 . 1.523(15) ?
C23 C24 . 1.528(15) ?
C24 C25 . 1.528(15) ?
C25 C26 . 1.514(15) ?
C31 C32 . 1.546(15) ?
C31 C36 . 1.557(15) ?
C32 C33 . 1.550(15) ?
C33 C34 . 1.547(15) ?
C34 C35 . 1.542(15) ?
C35 C36 . 1.545(15) ?
C41 C46 . 1.553(15) ?
C41 C42 . 1.563(15) ?
C42 C43 . 1.555(15) ?
C43 C44 . 1.552(15) ?
C44 C45 . 1.552(15) ?
C45 C46 . 1.558(16) ?
C51 C52 . 1.542(15) ?
C51 C56 . 1.546(15) ?
C52 C53 . 1.539(15) ?
C53 C54 . 1.534(15) ?
C54 C55 . 1.543(16) ?
C55 C56 . 1.535(16) ?