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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000912.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000912
loop_
_publ_author_name
'Abboud, K. A.'
'Lu, Z.'
'Jones, W. M.'
_publ_section_title
;
 Structure of
 [(1,2-η²)-1,3,5,7-cycloheptatetraene]bis(triphenylphosphine)platinum(0)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              909
_journal_page_last               912
_journal_paper_doi               10.1107/S0108270191011289
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C43 H36 P2 Pt1'
_chemical_formula_sum            'C43 H36 P2 Pt'
_chemical_formula_weight         809.82
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.68(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.664(7)
_cell_length_b                   16.783(8)
_cell_length_c                   16.702(8)
_cell_volume                     3559(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.10
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_F_000             1608
_cod_data_source_file            st0542.cif
_cod_data_source_block           st0542a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C43 H36 P2 Pt1'
_cod_database_code               2000912
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt .10480(10) -.08350(10) .19100(10) .0450(10)
P(1) .18770(10) -.16360(10) .12510(10) .0460(10)
P(2) .2373(2) -.02460(10) .30390(10) .0520(10)
C(1) -.0495(6) -.1028(4) .1301(4) .062(3)
C(2) -.0429(6) -.0472(4) .1916(5) .065(3)
C(3) -.0875(7) -.0627(5) .2550(6) .073(4)
C(4) -.1765(9) -.1016(6) .2403(7) .092(5)
C(5) -.2421(8) -.1386(8) .1633(8) .114(6)
C(6) -.2181(8) -.1661(8) .0965(7) .139(7)
C(7) -.1186(7) -.1608(5) .0899(5) .086(4)
C(11) .3053(5) -.1253(4) .1116(4) .054(3)
C(12) .3994(5) -.1234(4) .1794(5) .061(3)
C(13) .4851(6) -.0872(6) .1746(6) .089(4)
C(14) .4773(10) -.0471(8) .0998(8) .147(7)
C(15) .3821(10) -.0459(9) .0320(7) .163(8)
C(16) .2964(7) -.0852(5) .0370(5) .094(4)
C(21) .2277(5) -.2597(4) .1793(4) .050(3)
C(22) .3134(6) -.3028(4) .1785(5) .070(4)
C(23) .3391(7) -.3759(5) .2220(6) .091(4)
C(24) .2802(7) -.4035(5) .2658(6) .102(4)
C(25) .1949(8) -.3620(5) .2661(6) .086(4)
C(26) .1691(6) -.2896(4) .2245(4) .067(3)
C(31) .1053(5) -.1913(4) .0150(4) .047(3)
C(32) .1147(6) -.2649(4) -.0208(4) .066(3)
C(33) .0523(7) -.2831(5) -.1039(5) .080(4)
C(34) -.0190(6) -.2258(5) -.1547(4) .083(4)
C(35) -.0282(6) -.1549(5) -.1215(4) .069(3)
C(36) .0342(6) -.1375(4) -.0368(4) .063(3)
C(41) .3488(6) -.0872(4) .3641(4) .060(3)
C(42) .3262(7) -.1653(4) .3810(4) .074(3)
C(43) .4070(7) -.2180(5) .4225(5) .107(5)
C(44) .5094(7) -.1958(6) .4440(5) .111(5)
C(45) .5326(7) -.1191(6) .4280(5) .106(5)
C(46) .4527(6) -.0648(5) .3888(5) .080(4)
C(51) .2966(5) .0629(4) .2749(4) .056(3)
C(52) .3503(7) .1207(5) .3335(5) .088(4)
C(53) .3953(7) .1847(5) .3096(6) .099(5)
C(54) .3860(7) .1934(5) .2261(6) .097(5)
C(55) .3342(7) .1373(5) .1667(5) .092(4)
C(56) .2889(6) .0723(4) .1908(5) .069(3)
C(61) .1945(5) .0132(4) .3890(4) .058(3)
C(62) .1233(7) .0741(5) .3681(5) .088(4)
C(63) .0813(7) .1044(5) .4264(5) .087(4)
C(64) .1133(7) .0699(5) .5074(5) .097(5)
C(65) .1850(8) .0094(5) .5292(5) .106(5)
C(66) .2254(7) -.0202(5) .4704(4) .080(4)
H(2) -.060(5) .002(4) .173(4) ?
H(3) -.048(7) -.045(6) .305(5) ?
H(4) -.204(7) -.131(5) .292(5) ?
H(5) -.303(5) -.155(4) .165(4) ?
H(6) -.2736 -.1911 .0498 ?
H(7) -.105(4) -.194(3) .058(3) ?
H(12) .4050 -.1490 .2323 ?
H(13) .5509 -.0888 .2226 ?
H(14) .5378 -.0212 .0955 ?
H(15) .3757 -.0171 -.0193 ?
H(16) .2308 -.0847 -.0113 ?
H(22) .3554 -.2827 .1478 ?
H(23) .3982 -.4061 .2209 ?
H(24) .2990 -.4528 .2968 ?
H(25) .1522 -.3832 .2956 ?
H(26) .1102 -.2599 .2269 ?
H(32) .1655 -.3029 .0133 ?
H(34) -.0614 -.2377 -.2136 ?
H(35) -.0775 -.1163 -.1561 ?
H(36) .0274 -.0863 -.0137 ?
H(42) .2543 -.1824 .3638 ?
H(43) .3907 -.2707 .4361 ?
H(44) .5652 -.2333 .4704 ?
H(45) .6047 -.1028 .4440 ?
H(46) .4699 -.0113 .3787 ?
H(52) .3562 .1158 .3923 ?
H(53) .4339 .2233 .3519 ?
H(54) .4157 .2391 .2088 ?
H(55) .3290 .1428 .1080 ?
H(56) .2514 .0335 .1483 ?
H(62) .1010 .0969 .3115 ?
H(63) .0318 .1476 .4108 ?
H(64) .0846 .0889 .5483 ?
H(65) .2083 -.0130 .5860 ?
H(66) .2746 -.0637 .4860 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt P(1) 2.287(2)
Pt C(1) 2.000(7)
P(1) C(11) 1.820(8)
P(1) C(31) 1.825(6)
P(2) C(51) 1.826(7)
C(1) C(2) 1.365(11)
C(2) C(3) 1.429(15)
C(4) C(5) 1.411(15)
C(6) C(7) 1.407(15)
C(11) C(16) 1.381(12)
C(13) C(14) 1.387(17)
C(15) C(16) 1.373(18)
C(21) C(26) 1.382(12)
C(23) C(24) 1.353(15)
C(25) C(26) 1.379(11)
C(31) C(36) 1.375(9)
C(33) C(34) 1.409(10)
C(35) C(36) 1.386(9)
C(41) C(46) 1.377(11)
C(43) C(44) 1.362(14)
C(45) C(46) 1.385(12)
C(51) C(56) 1.377(11)
C(53) C(54) 1.361(14)
C(55) C(56) 1.386(12)
C(61) C(66) 1.385(10)
C(63) C(64) 1.385(12)
C(65) C(66) 1.384(15)
Pt P(2) 2.299(2)
Pt C(2) 2.111(8)
P(1) C(21) 1.832(6)
P(2) C(41) 1.818(7)
P(2) C(61) 1.839(8)
C(1) C(7) 1.350(10)
C(3) C(4) 1.321(15)
C(5) C(6) 1.36(2)
C(11) C(12) 1.364(8)
C(12) C(13) 1.348(12)
C(14) C(15) 1.373(15)
C(21) C(22) 1.381(11)
C(22) C(23) 1.402(11)
C(24) C(25) 1.360(14)
C(31) C(32) 1.399(10)
C(32) C(33) 1.368(9)
C(34) C(35) 1.339(12)
C(41) C(42) 1.399(10)
C(42) C(43) 1.384(11)
C(44) C(45) 1.376(14)
C(51) C(52) 1.381(10)
C(52) C(53) 1.367(13)
C(54) C(55) 1.361(11)
C(61) C(62) 1.364(11)
C(62) C(63) 1.394(15)
C(64) C(65) 1.363(13)
C(2) H(2) 0.88(7)
C(4) H(4) 1.17(10)
C(6) H(6) 0.9600(10)
C(3) H(3) 0.87(7)
C(5) H(5) 0.89(8)
C(7) H(7) 0.85(5)
