#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202628.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_2202628
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m497
_journal_page_last  m499
_publ_section_title
;
Di-\m-chloro-bis[(tetrahydrofuran-\kO)(\h^5^-1,2,4-tri-tert-
butylcyclopentadienyl)manganese(II)] pentane solvate
;
loop_
_publ_author_name
  'Jamin L. Krinsky'
  'Matthew N. Stavis'
  'Marc D. Walter'
_chemical_formula_moiety  'C42 H74 Cl2 Mn2 O2, C5 H12'
_chemical_formula_sum  'C47 H86 Cl2 Mn2 O2'
_chemical_formula_iupac  '[Mn2 Cl2 (C17 H29)2 (C4 H8 O)2], C5 H12'
_chemical_formula_weight  863.98
_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  10.6696(8)
_cell_length_b  10.6803(8)
_cell_length_c  12.4140(10)
_cell_angle_alpha  65.5630(10)
_cell_angle_beta  70.3360(10)
_cell_angle_gamma  86.9950(10)
_cell_volume  1206.50(10)
_cell_formula_units_Z  1
_cell_measurement_temperature  150.2
_exptl_crystal_density_diffrn  1.189
_diffrn_ambient_temperature  150.2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Mn1 0.09070(4) 0.03376(5) 0.83963(4) 0.0207(2) Uani d . 1 . Mn
  Cl1 0.12031(7) 0.10717(8) 0.99383(7) 0.0260(2) Uani d . 1 . Cl
  O1 -0.0243(2) 0.2079(2) 0.7705(2) 0.0280(5) Uani d . 1 . O
  C1 0.3232(3) -0.0047(3) 0.7446(3) 0.0218(7) Uani d . 1 . C
  C2 0.2878(3) 0.0991(3) 0.6427(3) 0.0214(7) Uani d . 1 . C
  C3 0.1823(3) 0.0336(3) 0.6314(3) 0.0205(7) Uani d . 1 . C
  H3A 0.1427 0.0776 0.5635 0.025 Uiso calc R 1 . H
  C4 0.1524(3) -0.1060(3) 0.7198(3) 0.0199(6) Uani d . 1 . C
  C5 0.2376(3) -0.1285(3) 0.7900(3) 0.0197(6) Uani d . 1 . C
  H5A 0.2467 -0.2208 0.8535 0.024 Uiso calc R 1 . H
  C6 0.4390(3) -0.0108(4) 0.7944(3) 0.0274(7) Uani d . 1 . C
  C7 0.4009(4) -0.1228(4) 0.9318(3) 0.0340(8) Uani d . 1 . C
  H7A 0.3736 -0.2113 0.9357 0.051 Uiso calc R 1 . H
  H7B 0.3267 -0.0955 0.9872 0.051 Uiso calc R 1 . H
  H7C 0.4783 -0.1325 0.9592 0.051 Uiso calc R 1 . H
  C8 0.4797(3) 0.1220(4) 0.7990(3) 0.0326(8) Uani d . 1 . C
  H8A 0.5535 0.1069 0.8318 0.049 Uiso calc R 1 . H
  H8B 0.4031 0.1470 0.8542 0.049 Uiso calc R 1 . H
  H8C 0.5085 0.1971 0.7138 0.049 Uiso calc R 1 . H
  C9 0.5617(3) -0.0546(4) 0.7131(4) 0.0376(9) Uani d . 1 . C
  H9A 0.5356 -0.1394 0.7102 0.056 Uiso calc R 1 . H
  H9B 0.6322 -0.0711 0.7501 0.056 Uiso calc R 1 . H
  H9C 0.5950 0.0192 0.6274 0.056 Uiso calc R 1 . H
  C10 0.3455(3) 0.2491(3) 0.5521(3) 0.0254(7) Uani d . 1 . C
  C11 0.3182(4) 0.3476(4) 0.6174(3) 0.0338(8) Uani d . 1 . C
  H11A 0.3572 0.4413 0.5551 0.051 Uiso calc R 1 . H
  H11B 0.3586 0.3168 0.6832 0.051 Uiso calc R 1 . H
  H11C 0.2215 0.3474 0.6555 0.051 Uiso calc R 1 . H
  C12 0.2793(4) 0.3058(4) 0.4503(3) 0.0317(8) Uani d . 1 . C
  H12A 0.3165 0.4015 0.3927 0.048 Uiso calc R 1 . H
  H12B 0.1826 0.3028 0.4908 0.048 Uiso calc R 1 . H
  H12C 0.2969 0.2491 0.4027 0.048 Uiso calc R 1 . H
  C13 0.4964(3) 0.2571(4) 0.4805(3) 0.0317(8) Uani d . 1 . C
  H13A 0.5311 0.3536 0.4233 0.048 Uiso calc R 1 . H
  H13B 0.5106 0.2020 0.4316 0.048 Uiso calc R 1 . H
  H13C 0.5435 0.2207 0.5410 0.048 Uiso calc R 1 . H
  C14 0.0595(3) -0.2140(3) 0.7255(3) 0.0235(7) Uani d . 1 . C
  C15 -0.0713(3) -0.1575(4) 0.7103(3) 0.0312(8) Uani d . 1 . C
  H15A -0.1283 -0.2295 0.7144 0.047 Uiso calc R 1 . H
  H15B -0.0515 -0.0776 0.6286 0.047 Uiso calc R 1 . H
  H15C -0.1177 -0.1292 0.7781 0.047 Uiso calc R 1 . H
  C16 0.1320(4) -0.2534(4) 0.6151(3) 0.0377(9) Uani d . 1 . C
  H16A 0.0744 -0.3229 0.6164 0.056 Uiso calc R 1 . H
  H16B 0.2155 -0.2913 0.6237 0.056 Uiso calc R 1 . H
  H16C 0.1520 -0.1710 0.5350 0.056 Uiso calc R 1 . H
  C17 0.0274(3) -0.3444(3) 0.8489(3) 0.0295(8) Uani d . 1 . C
  H17A -0.0324 -0.4115 0.8495 0.044 Uiso calc R 1 . H
  H17B -0.0165 -0.3206 0.9202 0.044 Uiso calc R 1 . H
  H17C 0.1105 -0.3847 0.8562 0.044 Uiso calc R 1 . H
  C18 -0.0548(4) 0.3188(3) 0.8112(3) 0.0312(8) Uani d . 1 . C
  H18A 0.0275 0.3641 0.8049 0.037 Uiso calc R 1 . H
  H18B -0.1178 0.2837 0.8992 0.037 Uiso calc R 1 . H
  C19 -0.1174(5) 0.4166(5) 0.7216(5) 0.0573(12) Uani d . 1 . C
  H19A -0.1806 0.4691 0.7616 0.069 Uiso calc R 1 . H
  H19B -0.0482 0.4828 0.6446 0.069 Uiso calc R 1 . H
  C20 -0.1882(5) 0.3290(4) 0.6911(5) 0.0534(12) Uani d . 1 . C
  H20A -0.1848 0.3768 0.6026 0.064 Uiso calc R 1 . H
  H20B -0.2830 0.3060 0.7473 0.064 Uiso calc R 1 . H
  C21 -0.1171(4) 0.2003(4) 0.7106(4) 0.0351(8) Uani d . 1 . C
  H21A -0.1818 0.1168 0.7650 0.042 Uiso calc R 1 . H
  H21B -0.0685 0.1964 0.6287 0.042 Uiso calc R 1 . H
  C22 0.3737(9) 0.4495(9) 0.9957(8) 0.049(2) Uani d P 0.50 . C
  C23 0.5000 0.5000 1.0000 0.067(2) Uani d S 1 . C
  C24 0.5227(9) 0.5114(9) 1.0954(8) 0.049(2) Uani d P 0.50 . C
  C25 0.6473(6) 0.5605(6) 1.1014(7) 0.086(2) Uani d . 1 . C
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 0.0246(3) 0.0224(3) 0.0178(3) 0.0060(2) -0.0086(2) -0.0104(2)
  Cl1 0.0267(4) 0.0318(5) 0.0235(4) 0.0010(3) -0.0078(3) -0.0158(3)
  O1 0.0345(13) 0.0262(12) 0.0320(13) 0.0097(10) -0.0178(10) -0.0163(10)
  C1 0.024(2) 0.026(2) 0.022(2) 0.0068(13) -0.0094(13) -0.0151(14)
  C2 0.021(2) 0.025(2) 0.022(2) 0.0059(13) -0.0069(13) -0.0144(14)
  C3 0.025(2) 0.022(2) 0.019(2) 0.0049(13) -0.0110(13) -0.0100(13)
  C4 0.024(2) 0.020(2) 0.020(2) 0.0045(13) -0.0084(13) -0.0117(13)
  C5 0.023(2) 0.019(2) 0.022(2) 0.0064(13) -0.0105(13) -0.0108(13)
  C6 0.026(2) 0.034(2) 0.030(2) 0.0079(15) -0.0157(14) -0.017(2)
  C7 0.037(2) 0.042(2) 0.034(2) 0.012(2) -0.025(2) -0.017(2)
  C8 0.030(2) 0.043(2) 0.034(2) 0.002(2) -0.017(2) -0.021(2)
  C9 0.029(2) 0.059(2) 0.043(2) 0.019(2) -0.021(2) -0.033(2)
  C10 0.025(2) 0.025(2) 0.025(2) 0.0017(14) -0.0073(14) -0.0098(14)
  C11 0.039(2) 0.025(2) 0.036(2) -0.001(2) -0.009(2) -0.015(2)
  C12 0.036(2) 0.027(2) 0.026(2) 0.0028(15) -0.012(2) -0.0047(15)
  C13 0.028(2) 0.037(2) 0.027(2) -0.001(2) -0.0060(15) -0.013(2)
  C14 0.024(2) 0.024(2) 0.026(2) 0.0024(13) -0.0096(13) -0.0124(14)
  C15 0.030(2) 0.034(2) 0.037(2) 0.001(2) -0.018(2) -0.016(2)
  C16 0.039(2) 0.044(2) 0.037(2) -0.005(2) -0.006(2) -0.029(2)
  C17 0.033(2) 0.021(2) 0.035(2) 0.0005(14) -0.014(2) -0.0114(15)
  C18 0.038(2) 0.027(2) 0.036(2) 0.011(2) -0.017(2) -0.019(2)
  C19 0.085(3) 0.045(2) 0.077(3) 0.033(2) -0.060(3) -0.036(2)
  C20 0.068(3) 0.034(2) 0.084(3) 0.022(2) -0.056(3) -0.028(2)
  C21 0.041(2) 0.033(2) 0.045(2) 0.011(2) -0.027(2) -0.020(2)
  C22 0.042(5) 0.039(5) 0.049(5) -0.004(4) -0.004(4) -0.010(4)
  C23 0.062(4) 0.039(4) 0.118(7) 0.023(3) -0.047(4) -0.041(4)
  C24 0.053(5) 0.041(5) 0.044(5) -0.002(4) -0.015(4) -0.009(4)
  C25 0.081(4) 0.071(4) 0.138(6) 0.018(3) -0.060(4) -0.057(4)
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 O1 . 2.202(2) y
  Mn1 C5 . 2.406(3) y
  Mn1 C3 . 2.437(3) y
  Mn1 C4 . 2.439(3) y
  Mn1 C1 . 2.457(3) y
  Mn1 Cl1 . 2.4603(8) y
  Mn1 C2 . 2.484(3) y
  Mn1 Cl1 2_557 2.5013(9) y
  O1 C21 . 1.447(4) ?
  O1 C18 . 1.452(4) ?
  C1 C5 . 1.436(4) ?
  C1 C2 . 1.445(4) ?
  C1 C6 . 1.545(4) ?
  C2 C3 . 1.430(4) ?
  C2 C10 . 1.536(4) ?
  C3 C4 . 1.411(4) ?
  C3 H3A . 1.00 ?
  C4 C5 . 1.408(4) ?
  C4 C14 . 1.524(4) ?
  C5 H5A . 1.00 ?
  C6 C8 . 1.534(5) ?
  C6 C9 . 1.545(5) ?
  C6 C7 . 1.549(5) ?
  C7 H7A . 0.98 ?
  C7 H7B . 0.98 ?
  C7 H7C . 0.98 ?
  C8 H8A . 0.98 ?
  C8 H8B . 0.98 ?
  C8 H8C . 0.98 ?
  C9 H9A . 0.98 ?
  C9 H9B . 0.98 ?
  C9 H9C . 0.98 ?
  C10 C11 . 1.537(5) ?
  C10 C13 . 1.543(4) ?
  C10 C12 . 1.544(4) ?
  C11 H11A . 0.98 ?
  C11 H11B . 0.98 ?
  C11 H11C . 0.98 ?
  C12 H12A . 0.98 ?
  C12 H12B . 0.98 ?
  C12 H12C . 0.98 ?
  C13 H13A . 0.98 ?
  C13 H13B . 0.98 ?
  C13 H13C . 0.98 ?
  C14 C17 . 1.528(4) ?
  C14 C15 . 1.530(4) ?
  C14 C16 . 1.544(4) ?
  C15 H15A . 0.98 ?
  C15 H15B . 0.98 ?
  C15 H15C . 0.98 ?
  C16 H16A . 0.98 ?
  C16 H16B . 0.98 ?
  C16 H16C . 0.98 ?
  C17 H17A . 0.98 ?
  C17 H17B . 0.98 ?
  C17 H17C . 0.98 ?
  C18 C19 . 1.497(5) ?
  C18 H18A . 0.99 ?
  C18 H18B . 0.99 ?
  C19 C20 . 1.466(6) ?
  C19 H19A . 0.99 ?
  C19 H19B . 0.99 ?
  C20 C21 . 1.505(5) ?
  C20 H20A . 0.99 ?
  C20 H20B . 0.99 ?
  C21 H21A . 0.99 ?
  C21 H21B . 0.99 ?
  C22 C24 2_667 1.221(11) ?
  C22 C25 2_667 1.343(11) ?
  C22 C23 . 1.503(9) ?
  C23 C24 2_667 1.339(9) ?
  C24 C25 . 1.490(10) ?
  C23 C24 . 1.339(9) ?
  C23 C22 2_667 1.503(9) ?
  C24 C22 2_667 1.221(11) ?
  C24 C25 . 1.490(10) ?
  C25 C22 2_667 1.343(11) ?