#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006673.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_2006673
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1539
_journal_page_last  1542
_publ_section_title
;
Organometallic Selenolates. VII.
(Benzylselenolato-Se)tricarbonyl(\h^5^-cyclopentadienyl)molybdenum(II) and
Bis[1,2(\h^5^)-cyclopentadienyl]-di-\m-ethylselenolato-di-\m-selenido-
dimolybdenum(IV)(Mo---Mo)
;
loop_
_publ_author_name
  'Th\"one, Carsten'
  'Jones, Peter G.'
  'Laube, J\"org'
_chemical_formula_sum  'C15 H12 Mo O3 Se'
_chemical_formula_iupac  '[Mo(CO)~3~(C~5~H~5~)(C~7~H~7~Se)]'
_chemical_formula_weight  415.15
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  9.8918(10)
_cell_length_b  11.6789(12)
_cell_length_c  12.6536(12)
_cell_angle_alpha  90.00
_cell_angle_beta  95.819(8)
_cell_angle_gamma  90.00
_cell_volume  1454.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.896
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  .0190
_refine_ls_wR_factor_obs  .0404
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
  Mo  .14977(2)  .063565(18)  .218861(16)  .02188(7) Uani d . 1 . Mo
  C11  .3185(3)  .0299(3)  .3596(2)  .0372(7) Uani d . 1 . C
  H11  .4121  .0315  .3488  .045 Uiso calc R 1 . H
  C12  .2324(3)  -.0660(2)  .3469(2)  .0347(6) Uani d . 1 . C
  H12  .2572  -.1407  .3262  .042 Uiso calc R 1 . H
  C13  .1008(3)  -.0303(2)  .37075(19)  .0309(6) Uani d . 1 . C
  H13  .0221  -.0772  .3683  .037 Uiso calc R 1 . H
  C14  .1079(3)  .0863(2)  .39848(19)  .0308(6) Uani d . 1 . C
  H14  .0353  .1320  .4186  .037 Uiso calc R 1 . H
  C15  .2417(3)  .1230(3)  .39112(18)  .0364(7) Uani d . 1 . C
  H15  .2750  .1984  .4051  .044 Uiso calc R 1 . H
  C1  .0535(3)  -.0668(2)  .1426(2)  .0345(6) Uani d . 1 . C
  O1  -.0032(2)  -.14087(18)  .09944(16)  .0560(6) Uani d . 1 . O
  C2  -.0196(3)  .1372(2)  .15151(19)  .0298(6) Uani d . 1 . C
  O2  -.11765(18)  .17814(17)  .11379(15)  .0451(5) Uani d . 1 . O
  C3  .2565(3)  .0438(2)  .0945(2)  .0306(6) Uani d . 1 . C
  O3  .3170(2)  .03021(17)  .02352(15)  .0467(5) Uani d . 1 . O
  Se  .21634(3)  .27366(2)  .17029(2)  .02945(9) Uani d . 1 . Se
  C4  .4073(2)  .2772(2)  .1360(2)  .0304(6) Uani d . 1 . C
  H4A  .4133  .2341  .0693  .036 Uiso calc R 1 . H
  H4B  .4323  .3576  .1227  .036 Uiso calc R 1 . H
  C111  .5090(2)  .2287(2)  .21985(19)  .0273(6) Uani d . 1 . C
  C112  .5817(2)  .1306(2)  .1996(2)  .0313(6) Uani d . 1 . C
  H112  .5658  .0945  .1322  .038 Uiso calc R 1 . H
  C113  .6765(3)  .0846(2)  .2756(2)  .0414(7) Uani d . 1 . C
  H113  .7253  .0176  .2603  .050 Uiso calc R 1 . H
  C114  .7000(3)  .1361(3)  .3733(2)  .0471(8) Uani d . 1 . C
  H114  .7645  .1043  .4260  .057 Uiso calc R 1 . H
  C115  .6294(3)  .2346(3)  .3950(2)  .0438(8) Uani d . 1 . C
  H115  .6465  .2710  .4621  .053 Uiso calc R 1 . H
  C116  .5345(3)  .2797(2)  .3189(2)  .0349(6) Uani d . 1 . C
  H116  .4859  .3466  .3346  .042 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
  Mo  .02104(12)  .02530(12)  .01933(11)  -.00135(9)  .00228(8)  .00061(9)
  C11  .0248(14)  .057(2)  .0292(14)  -.0020(14)  -.0013(11)  .0181(14)
  C12  .0373(15)  .0362(16)  .0312(14)  .0078(13)  .0072(12)  .0139(13)
  C13  .0288(14)  .0382(16)  .0257(13)  -.0069(12)  .0038(11)  .0080(12)
  C14  .0342(15)  .0388(17)  .0196(12)  .0008(13)  .0042(11)  -.0004(12)
  C15  .0457(17)  .0460(18)  .0160(12)  -.0141(15)  -.0040(11)  .0012(12)
  C1  .0385(15)  .0392(16)  .0258(13)  -.0069(14)  .0034(12)  .0015(13)
  O1  .0705(15)  .0508(14)  .0463(12)  -.0253(12)  .0037(11)  -.0136(11)
  C2  .0260(14)  .0358(16)  .0284(13)  -.0058(13)  .0062(11)  -.0012(12)
  O2  .0242(10)  .0584(14)  .0519(12)  .0053(10)  -.0005(9)  .0081(11)
  C3  .0336(14)  .0289(15)  .0292(14)  -.0013(12)  .0030(12)  -.0034(12)
  O3  .0476(12)  .0571(14)  .0386(11)  -.0034(11)  .0204(10)  -.0129(10)
  Se  .02296(14)  .02735(15)  .03798(16)  .00116(11)  .00280(11)  .00772(12)
  C4  .0260(14)  .0333(15)  .0327(14)  -.0050(12)  .0071(11)  .0083(12)
  C111  .0205(12)  .0311(14)  .0309(14)  -.0067(11)  .0052(11)  .0074(12)
  C112  .0245(13)  .0358(16)  .0348(14)  -.0049(12)  .0093(11)  .0011(13)
  C113  .0300(15)  .0422(18)  .0539(19)  .0061(13)  .0130(13)  .0167(15)
  C114  .0232(14)  .074(2)  .0435(18)  -.0015(16)  -.0021(12)  .0249(17)
  C115  .0326(16)  .069(2)  .0284(14)  -.0132(16)  -.0016(13)  .0007(15)
  C116  .0271(14)  .0379(16)  .0404(16)  -.0069(13)  .0076(12)  -.0024(13)
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
  Mo C1 . 1.992(3) y
  Mo C3 . 1.995(3) y
  Mo C2 . 1.996(3) y
  Mo cp(centre) . 2.014 Y
  Mo C12 . 2.305(3) ?
  Mo C13 . 2.306(2) ?
  Mo C11 . 2.347(2) ?
  Mo C14 . 2.366(2) ?
  Mo C15 . 2.379(2) ?
  Mo Se . 2.6294(4) y
  C11 C12 . 1.407(4) ?
  C11 C15 . 1.407(4) ?
  C12 C13 . 1.428(4) ?
  C13 C14 . 1.406(4) ?
  C14 C15 . 1.403(4) ?
  C1 O1 . 1.140(3) y
  C2 O2 . 1.141(3) y
  C3 O3 . 1.140(3) y
  Se C4 . 1.981(2) y
  C4 C111 . 1.498(3) y
  C111 C116 . 1.387(4) ?
  C111 C112 . 1.390(4) ?
  C112 C113 . 1.383(4) ?
  C113 C114 . 1.374(4) ?
  C114 C115 . 1.388(4) ?
  C115 C116 . 1.379(4) ?