#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006471.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_2006471
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1206
_journal_page_last   1208
_publ_section_title
;
 Triphenylsilyl(pentacarbonyl)manganese(I)
;
loop_
_publ_author_name
  'Anne-Marie Lebuis'
  'Dharamdat Christendat'
  'Denis F. R. Gilson'
  'Ian S. Butler'
_chemical_name_common   'Triphenylsilyl(pentacarbonyl)manganese(I)'
_chemical_formula_moiety   'C23 H15 Mn O5 Si'
_chemical_formula_sum   'C23 H15 Mn O5 Si'
_chemical_formula_structural   'C23 H15 Mn O5 Si'
_chemical_formula_weight   454.36
_symmetry_cell_setting   triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a   11.380(2)
_cell_length_b   11.541(2)
_cell_length_c   17.111(3)
_cell_angle_alpha   104.95(2)
_cell_angle_beta   98.20(2)
_cell_angle_gamma   91.10(2)
_cell_volume   2145.4(6)
_cell_formula_units_Z   4
_cell_measurement_temperature   295(2)
_exptl_crystal_density_diffrn   1.407
_diffrn_ambient_temperature   295(2)
_refine_ls_R_factor_obs  .0690
_refine_ls_wR_factor_obs  .0863
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Mn1  .08448(7)  .81747(7)  .35305(5)  .0403(2) Uani d . 1 . Mn
  Si1  .21406(13)  .75672(12)  .24405(9)  .0357(4) Uani d . 1 . Si
  O1  .0767(4) 1.0625(4)  .3264(3)  .0801(15) Uani d . 1 . O
  O2  .3028(4)  .9104(4)  .4741(3)  .0822(15) Uani d . 1 . O
  O3  .1139(3)  .5644(3)  .3606(3)  .0656(12) Uani d . 1 . O
  O4  -.1250(4)  .7524(4)  .2221(3)  .096(2) Uani d . 1 . O
  O5  -.0768(4)  .8694(4)  .4782(3)  .0705(13) Uani d . 1 . O
  C1  .0812(5)  .9682(6)  .3357(4)  .057(2) Uani d . 1 . C
  C2  .2215(5)  .8715(5)  .4276(3)  .051(2) Uani d . 1 . C
  C3  .1034(4)  .6602(5)  .3573(3)  .0445(15) Uani d . 1 . C
  C4  -.0437(5)  .7739(5)  .2701(4)  .060(2) Uani d . 1 . C
  C5  -.0138(5)  .8511(5)  .4307(4)  .052(2) Uani d . 1 . C
  C11  .3753(4)  .7656(4)  .2920(3)  .0389(13) Uani d . 1 . C
  C12  .4629(5)  .8346(5)  .2733(4)  .058(2) Uani d . 1 . C
  H12  .4424(5)  .8795(5)  .2359(4)  .070 Uiso calc R 1 . H
  C13  .5803(6)  .8381(6)  .3095(5)  .083(2) Uani d . 1 . C
  H13  .6377(6)  .8856(6)  .2966(5)  .100 Uiso calc R 1 . H
  C14  .6125(6)  .7710(7)  .3646(5)  .086(3) Uani d . 1 . C
  H14  .6912(6)  .7740(7)  .3893(5)  .104 Uiso calc R 1 . H
  C15  .5280(6)  .7003(6)  .3825(4)  .071(2) Uani d . 1 . C
  H15  .5491(6)  .6541(6)  .4190(4)  .086 Uiso calc R 1 . H
  C16  .4115(5)  .6976(5)  .3464(3)  .052(2) Uani d . 1 . C
  H16  .3551(5)  .6486(5)  .3589(3)  .063 Uiso calc R 1 . H
  C21  .1940(4)  .8552(4)  .1715(3)  .0377(13) Uani d . 1 . C
  C22  .2327(4)  .9756(5)  .1950(3)  .0477(15) Uani d . 1 . C
  H22  .2715(4) 1.0081(5)  .2481(3)  .057 Uiso calc R 1 . H
  C23  .2159(5) 1.0495(5)  .1423(4)  .061(2) Uani d . 1 . C
  H23  .2422(5) 1.1301(5)  .1602(4)  .073 Uiso calc R 1 . H
  C24  .1598(5) 1.0019(6)  .0634(4)  .071(2) Uani d . 1 . C
  H24  .1485(5) 1.0504(6)  .0275(4)  .086 Uiso calc R 1 . H
  C25  .1206(6)  .8838(6)  .0377(4)  .073(2) Uani d . 1 . C
  H25  .0825(6)  .8522(6)  -.0157(4)  .088 Uiso calc R 1 . H
  C26  .1373(5)  .8105(5)  .0905(3)  .056(2) Uani d . 1 . C
  H26  .1104(5)  .7301(5)  .0719(3)  .067 Uiso calc R 1 . H
  C31  .1819(5)  .5960(4)  .1793(3)  .0426(14) Uani d . 1 . C
  C32  .0700(5)  .5441(5)  .1469(4)  .071(2) Uani d . 1 . C
  H32  .0047(5)  .5885(5)  .1595(4)  .085 Uiso calc R 1 . H
  C33  .0503(7)  .4292(6)  .0967(4)  .089(2) Uani d . 1 . C
  H33  -.0270(7)  .3976(6)  .0758(4)  .107 Uiso calc R 1 . H
  C34  .1438(8)  .3620(6)  .0778(4)  .083(2) Uani d . 1 . C
  H34  .1310(8)  .2840(6)  .0443(4)  .100 Uiso calc R 1 . H
  C35  .2561(7)  .4095(6)  .1081(4)  .075(2) Uani d . 1 . C
  H35  .3206(7)  .3641(6)  .0950(4)  .090 Uiso calc R 1 . H
  C36  .2751(5)  .5258(5)  .1589(3)  .056(2) Uani d . 1 . C
  H36  .3526(5)  .5569(5)  .1796(3)  .067 Uiso calc R 1 . H
  Mn2  .15691(7)  .68726(8)  .64892(5)  .0449(3) Uani d . 1 . Mn
  Si2  .34065(13)  .74923(13)  .75216(9)  .0382(4) Uani d . 1 . Si
  O6  .1803(3)  .9371(4)  .6318(2)  .0632(12) Uani d . 1 . O
  O7  .0311(4)  .7567(5)  .7941(3)  .109(2) Uani d . 1 . O
  O8  .1628(4)  .4397(4)  .6706(3)  .097(2) Uani d . 1 . O
  O9  .3129(4)  .6021(4)  .5222(3)  .090(2) Uani d . 1 . O
  O10  -.0677(4)  .6265(4)  .5307(3)  .0803(14) Uani d . 1 . O
  C6  .1713(5)  .8421(5)  .6391(3)  .048(2) Uani d . 1 . C
  C7  .0789(5)  .7318(6)  .7378(4)  .065(2) Uani d . 1 . C
  C8  .1622(5)  .5361(6)  .6650(4)  .064(2) Uani d . 1 . C
  C9  .2543(5)  .6355(5)  .5708(4)  .058(2) Uani d . 1 . C
  C10  .0182(5)  .6495(5)  .5758(4)  .056(2) Uani d . 1 . C
  C41  .4746(4)  .7444(5)  .6988(3)  .0410(13) Uani d . 1 . C
  C42  .4861(5)  .8225(5)  .6502(3)  .056(2) Uani d . 1 . C
  H42  .4276(5)  .8767(5)  .6463(3)  .067 Uiso calc R 1 . H
  C43  .5792(6)  .8237(6)  .6080(4)  .070(2) Uani d . 1 . C
  H43  .5824(6)  .8772(6)  .5758(4)  .083 Uiso calc R 1 . H
  C44  .6675(7)  .7463(7)  .6130(5)  .088(3) Uani d . 1 . C
  H44  .7312(7)  .7463(7)  .5844(5)  .106 Uiso calc R 1 . H
  C45  .6606(6)  .6682(7)  .6612(5)  .098(3) Uani d . 1 . C
  H45  .7203(6)  .6153(7)  .6651(5)  .117 Uiso calc R 1 . H
  C46  .5663(5)  .6672(5)  .7040(4)  .068(2) Uani d . 1 . C
  H46  .5641(5)  .6143(5)  .7367(4)  .082 Uiso calc R 1 . H
  C51  .3484(5)  .9083(4)  .8196(3)  .0441(14) Uani d . 1 . C
  C52  .4607(5)  .9544(5)  .8606(3)  .062(2) Uani d . 1 . C
  H52  .5257(5)  .9080(5)  .8510(3)  .074 Uiso calc R 1 . H
  C53  .4786(7) 1.0668(6)  .9149(4)  .084(2) Uani d . 1 . C
  H53  .5547(7) 1.0942(6)  .9421(4)  .101 Uiso calc R 1 . H
  C54  .3865(9) 1.1372(6)  .9290(4)  .093(3) Uani d . 1 . C
  H54  .3996(9) 1.2136(6)  .9648(4)  .111 Uiso calc R 1 . H
  C55  .2731(8) 1.0963(7)  .8904(4)  .090(3) Uani d . 1 . C
  H55  .2093(8) 1.1443(7)  .9002(4)  .108 Uiso calc R 1 . H
  C56  .2554(6)  .9815(6)  .8361(3)  .068(2) Uani d . 1 . C
  H56  .1787(6)  .9536(6)  .8104(3)  .082 Uiso calc R 1 . H
  C61  .3550(4)  .6504(5)  .8244(3)  .0426(14) Uani d . 1 . C
  C62  .3312(5)  .6930(5)  .9046(3)  .058(2) Uani d . 1 . C
  H62  .3127(5)  .7727(5)  .9227(3)  .069 Uiso calc R 1 . H
  C63  .3344(5)  .6205(6)  .9573(4)  .073(2) Uani d . 1 . C
  H63  .3171(5)  .6511(6) 1.0100(4)  .087 Uiso calc R 1 . H
  C64  .3631(6)  .5031(6)  .9321(4)  .079(2) Uani d . 1 . C
  H64  .3659(6)  .4542(6)  .9678(4)  .095 Uiso calc R 1 . H
  C65  .3874(5)  .4583(6)  .8543(4)  .070(2) Uani d . 1 . C
  H65  .4065(5)  .3786(6)  .8371(4)  .084 Uiso calc R 1 . H
  C66  .3840(5)  .5304(5)  .8014(4)  .055(2) Uani d . 1 . C
  H66  .4014(5)  .4984(5)  .7489(4)  .066 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
  Mn1  .0407(5)  .0393(5)  .0432(6)  .0051(4)  .0090(4)  .0135(4)
  Si1  .0385(9)  .0330(9)  .0331(9)  .0002(7)  .0024(7)  .0059(7)
  O1  .093(4)  .056(3)  .112(4)  .026(3)  .051(3)  .039(3)
  O2  .069(3)  .099(4)  .057(3)  -.013(3)  -.007(2)  -.007(3)
  O3  .062(3)  .049(3)  .095(3)  .009(2)  .011(2)  .036(3)
  O4  .075(4)  .110(4)  .091(4)  .015(3)  -.031(3)  .029(3)
  O5  .071(3)  .075(3)  .072(3)  .009(2)  .035(3)  .018(3)
  C1  .056(4)  .059(4)  .064(4)  .017(3)  .027(3)  .020(4)
  C2  .053(4)  .053(4)  .042(4)  .001(3)  .013(3)  .003(3)
  C3  .040(3)  .050(4)  .042(4)  .000(3)  .005(3)  .009(3)
  C4  .054(4)  .061(4)  .067(5)  .016(3)  .006(4)  .020(4)
  C5  .048(4)  .051(4)  .061(4)  .005(3)  .011(3)  .018(3)
  C11  .036(3)  .037(3)  .038(3)  .003(3)  .005(3)  -.001(3)
  C12  .045(4)  .050(4)  .078(5)  .000(3)  .003(3)  .018(3)
  C13  .046(5)  .062(5)  .131(7)  -.010(4)  .010(4)  .011(5)
  C14  .045(5)  .086(6)  .100(6)  .014(4)  -.017(4)  -.010(5)
  C15  .063(5)  .079(5)  .061(5)  .023(4)  -.008(4)  .006(4)
  C16  .048(4)  .066(4)  .041(4)  .014(3)  .002(3)  .013(3)
  C21  .036(3)  .034(3)  .042(3)  .002(2)  .003(3)  .009(3)
  C22  .053(4)  .051(4)  .036(3)  -.004(3)  .003(3)  .008(3)
  C23  .067(4)  .046(4)  .075(5)  -.005(3)  .010(4)  .026(4)
  C24  .084(5)  .065(5)  .072(5)  .007(4)  .003(4)  .034(4)
  C25  .103(6)  .081(5)  .036(4)  .015(4)  .000(4)  .022(4)
  C26  .065(4)  .046(4)  .052(4)  -.002(3)  -.006(3)  .013(3)
  C31  .052(4)  .043(4)  .035(3)  .000(3)  .004(3)  .015(3)
  C32  .064(5)  .047(4)  .086(5)  -.006(3)  .011(4)  -.009(4)
  C33  .094(6)  .067(5)  .087(6)  -.027(5)  .005(5)  -.008(4)
  C34  .134(8)  .040(4)  .064(5)  -.016(5)  .007(5)  -.001(4)
  C35  .104(6)  .051(5)  .066(5)  .030(4)  .015(4)  .004(4)
  C36  .064(4)  .051(4)  .047(4)  .009(3)  .003(3)  .006(3)
  Mn2  .0375(5)  .0481(6)  .0511(6)  .0008(4)  .0004(4)  .0201(5)
  Si2  .0392(9)  .0381(9)  .0351(9)  .0056(7)  .0022(7)  .0074(8)
  O6  .064(3)  .056(3)  .076(3)  -.002(2)  .010(2)  .029(3)
  O7  .115(4)  .149(5)  .088(4)  .025(4)  .055(3)  .054(4)
  O8  .081(3)  .057(3)  .150(5)  -.016(3)  -.029(3)  .049(3)
  O9  .079(4)  .114(4)  .060(3)  .003(3)  .021(3)  -.012(3)
  O10  .054(3)  .081(3)  .098(4)  -.004(3)  -.025(3)  .029(3)
  C6  .040(3)  .064(4)  .039(4)  .000(3)  .002(3)  .015(3)
  C7  .051(4)  .080(5)  .075(5)  .013(4)  .009(4)  .039(4)
  C8  .041(4)  .062(5)  .085(5)  -.009(3)  -.015(3)  .027(4)
  C9  .049(4)  .058(4)  .061(5)  -.001(3)  -.002(3)  .008(4)
  C10  .044(4)  .050(4)  .075(5)  .003(3)  .004(3)  .021(4)
  C41  .037(3)  .042(3)  .035(3)  -.002(3)  -.005(3)  .000(3)
  C42  .045(4)  .061(4)  .059(4)  -.004(3)  .009(3)  .010(3)
  C43  .066(5)  .079(5)  .058(5)  -.015(4)  .007(4)  .011(4)
  C44  .077(6)  .082(6)  .092(6)  -.017(5)  .040(5)  -.014(5)
  C45  .067(5)  .084(6)  .142(8)  .027(5)  .042(5)  .011(6)
  C46  .054(4)  .072(5)  .082(5)  .014(4)  .018(4)  .023(4)
  C51  .061(4)  .039(3)  .037(3)  .005(3)  .016(3)  .014(3)
  C52  .075(5)  .041(4)  .059(4)  -.010(3)  .010(4)  -.004(3)
  C53  .121(7)  .057(5)  .058(5)  -.032(5)  .009(4)  -.007(4)
  C54  .175(9)  .042(5)  .058(5)  .016(6)  .029(6)  .002(4)
  C55  .142(8)  .075(6)  .064(5)  .058(5)  .037(5)  .023(5)
  C56  .094(5)  .067(5)  .047(4)  .029(4)  .015(4)  .015(4)
  C61  .043(3)  .043(4)  .040(4)  .003(3)  -.004(3)  .012(3)
  C62  .082(5)  .045(4)  .050(4)  .011(3)  .014(3)  .016(3)
  C63  .101(6)  .078(5)  .050(4)  .019(4)  .021(4)  .030(4)
  C64  .100(6)  .079(6)  .076(5)  .019(4)  .009(4)  .057(5)
  C65  .075(5)  .056(4)  .081(5)  .017(4)  .011(4)  .023(4)
  C66  .061(4)  .053(4)  .049(4)  .010(3)  .001(3)  .014(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
  Mn1 C5 . 1.827(6) y
  Mn1 C1 . 1.839(6) y
  Mn1 C4 . 1.846(6) y
  Mn1 C3 . 1.850(6) y
  Mn1 C2 . 1.852(6) y
  Mn1 Si1 . 2.509(2) y
  Si1 C21 . 1.882(5) y
  Si1 C11 . 1.890(5) y
  Si1 C31 . 1.898(5) y
  O1 C1 . 1.141(6) ?
  O2 C2 . 1.132(6) ?
  O3 C3 . 1.130(5) ?
  O4 C4 . 1.123(6) ?
  O5 C5 . 1.142(5) ?
  C11 C12 . 1.386(6) ?
  C11 C16 . 1.389(6) ?
  C12 C13 . 1.386(7) ?
  C12 H12 .  .93 ?
  C13 C14 . 1.382(9) ?
  C13 H13 .  .93 ?
  C14 C15 . 1.368(8) ?
  C14 H14 .  .93 ?
  C15 C16 . 1.376(7) ?
  C15 H15 .  .93 ?
  C16 H16 .  .93 ?
  C21 C22 . 1.387(6) ?
  C21 C26 . 1.402(6) ?
  C22 C23 . 1.390(7) ?
  C22 H22 .  .93 ?
  C23 C24 . 1.374(7) ?
  C23 H23 .  .93 ?
  C24 C25 . 1.365(7) ?
  C24 H24 .  .93 ?
  C25 C26 . 1.386(7) ?
  C25 H25 .  .93 ?
  C26 H26 .  .93 ?
  C31 C32 . 1.373(7) ?
  C31 C36 . 1.377(6) ?
  C32 C33 . 1.376(7) ?
  C32 H32 .  .93 ?
  C33 C34 . 1.355(8) ?
  C33 H33 .  .93 ?
  C34 C35 . 1.357(8) ?
  C34 H34 .  .93 ?
  C35 C36 . 1.392(7) ?
  C35 H35 .  .93 ?
  C36 H36 .  .93 ?
  Mn2 C7 . 1.834(7) y
  Mn2 C8 . 1.835(6) y
  Mn2 C10 . 1.837(6) y
  Mn2 C6 . 1.844(6) y
  Mn2 C9 . 1.846(6) y
  Mn2 Si2 . 2.498(2) y
  Si2 C61 . 1.879(5) y
  Si2 C41 . 1.880(5) y
  Si2 C51 . 1.892(5) y
  O6 C6 . 1.139(6) ?
  O7 C7 . 1.149(6) ?
  O8 C8 . 1.142(6) ?
  O9 C9 . 1.135(6) ?
  O10 C10 . 1.136(6) ?
  C41 C42 . 1.390(7) ?
  C41 C46 . 1.394(7) ?
  C42 C43 . 1.367(7) ?
  C42 H42 .  .93 ?
  C43 C44 . 1.366(8) ?
  C43 H43 .  .93 ?
  C44 C45 . 1.378(9) ?
  C44 H44 .  .93 ?
  C45 C46 . 1.385(8) ?
  C45 H45 .  .93 ?
  C46 H46 .  .93 ?
  C51 C56 . 1.382(7) ?
  C51 C52 . 1.391(7) ?
  C52 C53 . 1.379(7) ?
  C52 H52 .  .93 ?
  C53 C54 . 1.350(8) ?
  C53 H53 .  .93 ?
  C54 C55 . 1.377(9) ?
  C54 H54 .  .93 ?
  C55 C56 . 1.400(8) ?
  C55 H55 .  .93 ?
  C56 H56 .  .93 ?
  C61 C66 . 1.398(6) ?
  C61 C62 . 1.401(6) ?
  C62 C63 . 1.377(7) ?
  C62 H62 .  .93 ?
  C63 C64 . 1.373(7) ?
  C63 H63 .  .93 ?
  C64 C65 . 1.367(7) ?
  C64 H64 .  .93 ?
  C65 C66 . 1.377(7) ?
  C65 H65 .  .93 ?
  C66 H66 .  .93 ?