#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012695.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_2012695
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m297
_journal_page_last  m299
_publ_section_title
;
Pentacarbonyl{tris[4-(methylsulfonyl)phenyl]stannyl}manganese(I) - an
unexpected tetragonal structure
;
loop_
_publ_author_name
  'Christendat, Dharamdat'
  'Wharf, Ivor'
  'Lebuis, Anne-Marie'
  'Butler, Ian S.'
  'Gilson, Denis F. R.'
_chemical_formula_moiety  'C26 H21 Mn O11 S3 Sn'
_chemical_formula_sum  'C26 H21 Mn O11 S3 Sn'
_chemical_formula_iupac  '[Mn Sn (C7 H7 O2 S)3 (C O)5]'
_chemical_formula_weight  779.24
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'I -4'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'y, -x, -z'
  '-y, x, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'y+1/2, -x+1/2, -z+1/2'
  '-y+1/2, x+1/2, -z+1/2'
_cell_length_a  22.41880(10)
_cell_length_b  22.41880(10)
_cell_length_c  11.97640(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  6019.37(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  279(2)
_exptl_crystal_density_diffrn  1.720
_diffrn_ambient_temperature  279(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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Sn1 0.696106(11) 0.899651(11) 0.95549(2) 0.03475(7) Uani d . 1 . . Sn
  Mn1 0.62486(3) 0.98948(3) 1.01148(6) 0.03932(16) Uani d . 1 . . Mn
  S1 0.55226(5) 0.65385(5) 1.13441(10) 0.0458(2) Uani d . 1 . . S
  S2 0.96855(5) 0.85146(6) 1.16909(12) 0.0556(3) Uani d . 1 . . S
  S3 0.71662(5) 0.84524(5) 0.40473(10) 0.0459(2) Uani d . 1 . . S
  O1 0.54612(19) 0.9335(2) 0.8409(4) 0.0760(12) Uani d . 1 . . O
  O2 0.6762(2) 1.0679(2) 0.8360(4) 0.0859(15) Uani d . 1 . . O
  O3 0.7141(2) 1.0378(2) 1.1712(5) 0.0992(19) Uani d . 1 . . O
  O5 0.53476(17) 1.08178(19) 1.0643(5) 0.0816(14) Uani d . 1 . . O
  O4 0.57984(19) 0.9088(2) 1.1907(4) 0.0754(12) Uani d . 1 . . O
  O11 0.49105(16) 0.65891(19) 1.1004(4) 0.0687(11) Uani d . 1 . . O
  O12 0.56475(19) 0.64656(17) 1.2524(3) 0.0632(10) Uani d . 1 . . O
  O21 0.9674(2) 0.8630(3) 1.2852(4) 0.0939(17) Uani d . 1 . . O
  O22 0.98832(19) 0.79457(19) 1.1302(5) 0.0892(16) Uani d . 1 . . O
  O31 0.69427(19) 0.89423(19) 0.3427(3) 0.0695(10) Uani d . 1 . . O
  O32 0.6924(2) 0.78726(19) 0.3861(3) 0.0767(12) Uani d . 1 . . O
  C1 0.5765(2) 0.9542(2) 0.9056(5) 0.0505(11) Uani d . 1 . . C
  C2 0.6585(2) 1.0371(2) 0.9006(5) 0.0550(12) Uani d . 1 . . C
  C3 0.6819(2) 1.0192(3) 1.1118(5) 0.0587(14) Uani d . 1 . . C
  C5 0.5702(2) 1.0473(2) 1.0479(5) 0.0533(11) Uani d . 1 . . C
  C4 0.5971(2) 0.9386(2) 1.1226(4) 0.0509(11) Uani d . 1 . . C
  C11 0.65176(18) 0.81769(18) 1.0075(3) 0.0354(8) Uani d . 1 . . C
  C12 0.60592(19) 0.79180(19) 0.9451(4) 0.0429(9) Uani d . 1 . . C
  H12 0.5954 0.8085 0.8768 0.051 Uiso calc R 1 . . H
  C13 0.57572(19) 0.74158(19) 0.9828(4) 0.0424(10) Uani d . 1 . . C
  H13 0.5456 0.7245 0.9399 0.051 Uiso calc R 1 . . H
  C14 0.59103(17) 0.71748(18) 1.0847(4) 0.0360(8) Uani d . 1 . . C
  C15 0.6365(2) 0.7416(2) 1.1483(4) 0.0424(9) Uani d . 1 . . C
  H15 0.6468 0.7248 1.2167 0.051 Uiso calc R 1 . . H
  C16 0.66639(19) 0.7912(2) 1.1084(4) 0.0420(9) Uani d . 1 . . C
  H16 0.6973 0.8073 1.1507 0.050 Uiso calc R 1 . . H
  C17 0.5850(3) 0.5939(2) 1.0630(6) 0.0761(19) Uani d . 1 . . C
  H17A 0.5662 0.5573 1.0856 0.114 Uiso calc R 1 . . H
  H17B 0.6268 0.5922 1.0803 0.114 Uiso calc R 1 . . H
  H17C 0.5799 0.5993 0.9841 0.114 Uiso calc R 1 . . H
  C21 0.78469(17) 0.88860(18) 1.0269(3) 0.0363(8) Uani d . 1 . . C
  C22 0.8055(2) 0.9197(3) 1.1172(4) 0.0539(12) Uani d . 1 . . C
  H22 0.7814 0.9486 1.1498 0.065 Uiso calc R 1 . . H
  C23 0.8622(2) 0.9091(3) 1.1612(4) 0.0551(12) Uani d . 1 . . C
  H23 0.8761 0.9306 1.2224 0.066 Uiso calc R 1 . . H
  C24 0.89676(18) 0.8660(2) 1.1118(4) 0.0417(9) Uani d . 1 . . C
  C25 0.8774(2) 0.8346(2) 1.0219(5) 0.0611(14) Uani d . 1 . . C
  H25 0.9015 0.8057 0.9893 0.073 Uiso calc R 1 . . H
  C26 0.8218(2) 0.8462(2) 0.9801(5) 0.0554(13) Uani d . 1 . . C
  H26 0.8085 0.8250 0.9182 0.066 Uiso calc R 1 . . H
  C27 1.0145(2) 0.9051(3) 1.1055(6) 0.0698(16) Uani d . 1 . . C
  H27A 0.9994 0.9442 1.1213 0.105 Uiso calc R 1 . . H
  H27B 1.0149 0.8988 1.0262 0.105 Uiso calc R 1 . . H
  H27C 1.0543 0.9015 1.1342 0.105 Uiso calc R 1 . . H
  C31 0.70613(19) 0.8848(2) 0.7775(4) 0.0402(9) Uani d . 1 . . C
  C32 0.7059(3) 0.9303(2) 0.7001(4) 0.0613(14) Uani d . 1 . . C
  H32 0.7040 0.9696 0.7251 0.074 Uiso calc R 1 . . H
  C33 0.7084(3) 0.9193(2) 0.5851(4) 0.0581(14) Uani d . 1 . . C
  H33 0.7075 0.9506 0.5341 0.070 Uiso calc R 1 . . H
  C34 0.71215(19) 0.8611(2) 0.5494(4) 0.0419(9) Uani d . 1 . . C
  C35 0.7127(2) 0.8144(2) 0.6253(4) 0.0478(10) Uani d . 1 . . C
  H35 0.7152 0.7752 0.6005 0.057 Uiso calc R 1 . . H
  C36 0.7094(2) 0.8268(2) 0.7381(4) 0.0469(10) Uani d . 1 . . C
  H36 0.7095 0.7954 0.7888 0.056 Uiso calc R 1 . . H
  C37 0.7932(3) 0.8400(3) 0.3795(5) 0.0689(15) Uani d . 1 . . C
  H37A 0.7998 0.8305 0.3023 0.103 Uiso calc R 1 . . H
  H37B 0.8100 0.8092 0.4255 0.103 Uiso calc R 1 . . H
  H37C 0.8119 0.8774 0.3967 0.103 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
  Sn1 0.03491(14) 0.03749(14) 0.03186(13) -0.00159(11) -0.00251(10)
  -0.00022(10)
  Mn1 0.0336(3) 0.0415(4) 0.0428(4) -0.0004(3) -0.0022(3) -0.0028(3)
  S1 0.0491(6) 0.0412(5) 0.0470(6) -0.0056(4) 0.0092(5) 0.0001(4)
  S2 0.0388(6) 0.0645(8) 0.0634(8) 0.0030(5) -0.0038(5) 0.0197(6)
  S3 0.0528(6) 0.0519(6) 0.0331(5) -0.0029(5) -0.0062(4) -0.0030(4)
  O1 0.066(2) 0.083(3) 0.079(3) -0.002(2) -0.032(2) -0.013(2)
  O2 0.103(4) 0.066(3) 0.089(4) 0.005(2) 0.029(3) 0.024(3)
  O3 0.076(3) 0.091(3) 0.130(5) 0.010(2) -0.047(3) -0.051(3)
  O5 0.051(2) 0.075(3) 0.119(4) 0.0193(19) -0.009(2) -0.026(3)
  O4 0.069(3) 0.093(3) 0.064(3) -0.002(2) 0.018(2) 0.017(2)
  O11 0.0460(19) 0.079(3) 0.081(3) -0.0213(18) 0.0044(18) 0.005(2)
  O12 0.084(3) 0.056(2) 0.049(2) -0.0108(19) 0.0065(18) 0.0074(16)
  O21 0.056(3) 0.163(5) 0.062(3) 0.011(3) -0.011(2) 0.018(3)
  O22 0.063(3) 0.060(2) 0.144(5) 0.020(2) -0.013(3) 0.019(3)
  O31 0.077(3) 0.089(3) 0.0420(19) 0.027(3) -0.0104(19) 0.0060(19)
  O32 0.110(3) 0.073(3) 0.047(2) -0.037(2) -0.006(2) -0.0091(18)
  C1 0.044(2) 0.051(3) 0.056(3) 0.002(2) -0.009(2) -0.002(2)
  C2 0.058(3) 0.046(3) 0.061(3) 0.004(2) 0.005(2) 0.004(2)
  C3 0.046(3) 0.060(3) 0.071(4) 0.005(2) -0.013(2) -0.018(3)
  C5 0.040(2) 0.059(3) 0.061(3) -0.002(2) -0.003(2) -0.001(2)
  C4 0.046(3) 0.063(3) 0.043(3) -0.002(2) 0.003(2) 0.002(2)
  C11 0.036(2) 0.034(2) 0.036(2) -0.0021(16) 0.0021(15) 0.0013(15)
  C12 0.043(2) 0.045(2) 0.040(2) 0.0015(17) -0.0096(18) 0.0034(19)
  C13 0.035(2) 0.045(2) 0.048(3) -0.0019(16) -0.0085(17) -0.0021(18)
  C14 0.0333(19) 0.0351(19) 0.040(2) 0.0002(15) 0.0027(15) -0.0034(16)
  C15 0.047(2) 0.049(2) 0.030(2) -0.0001(18) -0.0058(17) 0.0048(17)
  C16 0.039(2) 0.049(2) 0.038(2) -0.0090(18) -0.0074(17) -0.0049(18)
  C17 0.111(5) 0.041(3) 0.076(4) 0.000(3) 0.036(4) -0.003(3)
  C21 0.0310(18) 0.042(2) 0.036(2) 0.0002(15) -0.0020(15) 0.0047(16)
  C22 0.047(3) 0.074(3) 0.041(3) 0.018(2) -0.0035(19) -0.019(2)
  C23 0.042(2) 0.077(4) 0.046(3) 0.008(2) -0.006(2) -0.016(2)
  C24 0.034(2) 0.048(2) 0.043(2) 0.0010(17) 0.0000(17) 0.0126(18)
  C25 0.054(3) 0.052(3) 0.078(4) 0.012(2) -0.002(3) -0.019(3)
  C26 0.056(3) 0.046(3) 0.064(3) 0.006(2) -0.011(2) -0.019(2)
  C27 0.038(3) 0.078(4) 0.094(5) -0.008(2) 0.007(3) 0.007(3)
  C31 0.037(2) 0.047(2) 0.036(2) -0.0047(16) -0.0035(17) -0.0015(17)
  C32 0.099(4) 0.038(2) 0.048(3) -0.013(3) -0.002(3) -0.006(2)
  C33 0.095(4) 0.042(3) 0.037(2) -0.012(2) -0.008(3) 0.0070(19)
  C34 0.042(2) 0.049(2) 0.034(2) -0.0031(17) -0.0063(18) -0.0037(19)
  C35 0.060(3) 0.038(2) 0.045(3) 0.002(2) 0.002(2) -0.0038(19)
  C36 0.058(3) 0.036(2) 0.047(3) 0.0106(19) 0.002(2) 0.0046(18)
  C37 0.064(3) 0.089(4) 0.053(4) 0.010(3) 0.005(3) -0.001(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
  Sn1 C31 . 2.169(4) y
  Sn1 C21 . 2.177(4) y
  Sn1 C11 . 2.180(4) y
  Sn1 Mn1 . 2.6564(7) y
  Mn1 C5 . 1.836(5) y
  Mn1 C1 . 1.847(5) y
  Mn1 C4 . 1.860(5) y
  Mn1 C2 . 1.863(6) y
  Mn1 C3 . 1.877(5) y
  S1 O11 . 1.436(4) ?
  S1 O12 . 1.450(4) ?
  S1 C17 . 1.754(5) ?
  S1 C14 . 1.774(4) ?
  S2 O21 . 1.414(5) ?
  S2 O22 . 1.428(5) ?
  S2 C27 . 1.757(6) ?
  S2 C24 . 1.780(4) ?
  S3 O31 . 1.417(4) ?
  S3 O32 . 1.426(4) ?
  S3 C37 . 1.747(6) ?
  S3 C34 . 1.771(5) ?
  O1 C1 . 1.130(6) ?
  O2 C2 . 1.110(7) ?
  O3 C3 . 1.096(7) ?
  O5 C5 . 1.126(6) ?
  O4 C4 . 1.123(7) ?
  C11 C16 . 1.386(6) ?
  C11 C12 . 1.397(6) ?
  C12 C13 . 1.389(6) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.378(6) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.383(6) ?
  C15 C16 . 1.383(6) ?
  C15 H15 . 0.9300 ?
  C16 H16 . 0.9300 ?
  C17 H17A . 0.9600 ?
  C17 H17B . 0.9600 ?
  C17 H17C . 0.9600 ?
  C21 C22 . 1.368(6) ?
  C21 C26 . 1.381(6) ?
  C22 C23 . 1.396(7) ?
  C22 H22 . 0.9300 ?
  C23 C24 . 1.373(7) ?
  C23 H23 . 0.9300 ?
  C24 C25 . 1.358(7) ?
  C25 C26 . 1.370(7) ?
  C25 H25 . 0.9300 ?
  C26 H26 . 0.9300 ?
  C27 H27A . 0.9600 ?
  C27 H27B . 0.9600 ?
  C27 H27C . 0.9600 ?
  C31 C32 . 1.379(7) ?
  C31 C36 . 1.384(6) ?
  C32 C33 . 1.401(7) ?
  C32 H32 . 0.9300 ?
  C33 C34 . 1.376(7) ?
  C33 H33 . 0.9300 ?
  C34 C35 . 1.386(6) ?
  C35 C36 . 1.381(7) ?
  C35 H35 . 0.9300 ?
  C36 H36 . 0.9300 ?
  C37 H37A . 0.9600 ?
  C37 H37B . 0.9600 ?
  C37 H37C . 0.9600 ?
  Sn1 O22 3_577 3.498(4) y