#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006674.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_2006674
_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  'C14 H20 Mo2 Se4'
_chemical_formula_iupac  '[Mo~2~(C~5~H~5~)~2~(C~2~H~5~Se)~2~(Se)~2~]'
_chemical_formula_weight  696.02
_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  8.4036(15)
_cell_length_b  15.376(3)
_cell_length_c  6.9712(12)
_cell_angle_alpha  90.00
_cell_angle_beta  99.092(8)
_cell_angle_gamma  90.00
_cell_volume  889.5(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  2.599
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  .0192
_refine_ls_wR_factor_obs  .0461
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  .61311(3)  .547938(14)  .10243(3)  .01093(10) Uani d . 1 . Mo
  Se1  .33882(4)  .53478(2)  .18904(4)  .01554(11) Uani d . 1 . Se
  Se2  .56664(4)  .38885(2)  .20251(4)  .01519(11) Uani d . 1 . Se
  C1  .8872(4)  .5804(2)  .2013(5)  .0237(7) Uani d . 1 . C
  H1  .9699(4)  .5479(2)  .1558(5)  .028 Uiso calc R 1 . H
  C2  .8209(4)  .5635(2)  .3718(5)  .0249(7) Uani d . 1 . C
  H2  .8511(4)  .5173(2)  .4605(5)  .030 Uiso calc R 1 . H
  C3  .7035(4)  .6263(2)  .3879(4)  .0248(7) Uani d . 1 . C
  H3  .6413(4)  .6305(2)  .4901(4)  .030 Uiso calc R 1 . H
  C4  .6931(4)  .6825(2)  .2269(5)  .0247(7) Uani d . 1 . C
  H4  .6221(4)  .7306(2)  .2003(5)  .030 Uiso calc R 1 . H
  C5  .8085(4)  .6540(2)  .1109(4)  .0216(7) Uani d . 1 . C
  H5  .8287(4)  .6801(2)  -.0064(4)  .026 Uiso calc R 1 . H
  C11  .7328(4)  .3076(2)  .1375(4)  .0258(7) Uani d . 1 . C
  H11A  .6998(4)  .2471(2)  .1595(4)  .031 Uiso calc R 1 . H
  H11B  .7422(4)  .3138(2)  -.0016(4)  .031 Uiso calc R 1 . H
  C12  .8945(4)  .3255(2)  .2601(5)  .0314(8) Uani d . 1 . C
  H12A  .9348(13)  .3821(7)  .224(2)  .038 Uiso calc R 1 . H
  H12B  .9709(9)  .2799(8)  .238(3)  .038 Uiso calc R 1 . H
  H12C  .8826(7)  .3262(15)  .3977(6)  .038 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  .0055(2)  .01265(14)  .0141(2)  -.00064(9)  -.00004(11)  -.00010(9)
  Se1  .0092(2)  .0205(2)  .0174(2)  .00103(11)  .00372(13)  -.00090(10)
  Se2  .0124(2)  .0150(2)  .0175(2)  .00062(11)  .00022(12)  .00295(10)
  C1  .007(2)  .031(2)  .031(2)  -.0053(13)  -.0028(13)  -.0061(14)
  C2  .019(2)  .029(2)  .0211(15)  -.0104(14)  -.0121(13)  .0010(13)
  C3  .019(2)  .034(2)  .020(2)  -.0113(15)  .0017(13)  -.0124(13)
  C4  .019(2)  .0169(15)  .036(2)  -.0024(13)  -.0029(14)  -.0124(13)
  C5  .014(2)  .025(2)  .024(2)  -.0124(13)  -.0009(12)  -.0021(12)
  C11  .029(2)  .021(2)  .027(2)  .0136(14)  .0016(14)  .0021(13)
  C12  .015(2)  .034(2)  .044(2)  .0102(15)  .0006(15)  .009(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
  Mo C1 . 2.351(3) ?
  Mo C2 . 2.365(3) ?
  Mo C3 . 2.348(3) ?
  Mo C4 . 2.302(3) ?
  Mo C5 . 2.309(3) ?
  Mo cp(centre) . 2.001 Y
  Mo Se1 . 2.4816(5) Y
  Mo Se1 3_665 2.4838(5) Y
  Mo Se2 . 2.5902(6) Y
  Mo Se2 3_665 2.5943(5) Y
  Mo Mo 3_665 2.6399(6) Y
  Se2 C11 . 1.979(3) Y
  C1 C5 . 1.409(5) ?
  C1 C2 . 1.414(5) ?
  C2 C3 . 1.398(5) ?
  C3 C4 . 1.407(4) ?
  C4 C5 . 1.426(4) ?
  C11 C12 . 1.511(5) Y
  Se1 Se2 . 2.9410(10)
  Y
  Se1 Se2 3_665 3.1850(10)
  Y