#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202615.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_2202615
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m931
_journal_page_last  m933
_publ_section_title
;
Dicarbonyl(\h^5^-methylcyclopentadienyl){\h^2^-[tricarbonyl(\h^6^-
styrene)chromium(0)]}manganese(I)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Crocock, Barry'
  'Long, Conor'
  'Lyons, Michael'
  'Howie, R. Alan'
_chemical_formula_moiety  'C19 H15 Cr Mn O5'
_chemical_formula_sum  'C19 H15 Cr Mn O5'
_chemical_formula_structural  'Cr, Mn, C6 H7, C8 H8, 5(C O)'
_chemical_formula_iupac  '[Cr Mn (C6 H7) (C8 H8) (C O)5]'
_chemical_formula_weight  430.25
_symmetry_cell_setting  monoclinic
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  7.281(4)
_cell_length_b  23.637(14)
_cell_length_c  10.502(5)
_cell_angle_alpha  90.00
_cell_angle_beta  99.19(4)
_cell_angle_gamma  90.00
_cell_volume  1784.2(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.602
_exptl_crystal_density_meas  1.60(10)
_diffrn_ambient_temperature  298(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
  Mn1 0.41417(8) 0.65083(2) 0.37087(5) 0.03650(18) Uani d . 1 . . Mn
  Cr1 0.07064(8) 0.61195(2) -0.10955(5) 0.03312(17) Uani d . 1 . . Cr
  O1 0.5076(5) 0.77140(16) 0.3732(4) 0.0875(12) Uani d . 1 . . O
  C1 0.4715(6) 0.7236(2) 0.3713(4) 0.0533(11) Uani d . 1 . . C
  O2 0.0251(4) 0.68604(14) 0.3471(3) 0.0628(9) Uani d . 1 . . O
  C2 0.1754(6) 0.67129(18) 0.3524(4) 0.0441(10) Uani d . 1 . . C
  O3 -0.1118(5) 0.53327(13) -0.3125(3) 0.0664(9) Uani d . 1 . . O
  C3 -0.0422(6) 0.56394(17) -0.2339(3) 0.0420(10) Uani d . 1 . . C
  O4 0.4310(5) 0.55519(17) -0.1299(3) 0.0774(10) Uani d . 1 . . O
  C4 0.2917(6) 0.57775(18) -0.1233(4) 0.0477(10) Uani d . 1 . . C
  O5 0.1165(5) 0.69356(14) -0.3195(3) 0.0722(10) Uani d . 1 . . O
  C5 0.1015(6) 0.66206(17) -0.2387(4) 0.0463(10) Uani d . 1 . . C
  C6 0.4419(6) 0.56500(19) 0.4431(4) 0.0536(12) Uani d . 1 . . C
  H6 0.3827 0.5340 0.4003 0.064 Uiso calc R 1 . . H
  C7 0.3680(7) 0.5998(2) 0.5297(4) 0.0617(13) Uani d . 1 . . C
  H7 0.2516 0.5960 0.5545 0.074 Uiso calc R 1 . . H
  C8 0.4997(7) 0.6413(2) 0.5724(4) 0.0620(13) Uani d . 1 . . C
  H8 0.4869 0.6699 0.6313 0.074 Uiso calc R 1 . . H
  C9 0.6558(6) 0.63248(19) 0.5107(4) 0.0533(12) Uani d . 1 . . C
  H9 0.7627 0.6546 0.5211 0.064 Uiso calc R 1 . . H
  C10 0.6234(6) 0.58498(18) 0.4314(4) 0.0464(10) Uani d . 1 . . C
  C11 0.7572(7) 0.5574(2) 0.3571(4) 0.0685(14) Uani d . 1 . . C
  H11A 0.8413 0.5853 0.3332 0.103 Uiso calc R 1 . . H
  H11B 0.6901 0.5403 0.2807 0.103 Uiso calc R 1 . . H
  H11C 0.8264 0.5289 0.4095 0.103 Uiso calc R 1 . . H
  C12 0.1130(5) 0.67769(16) 0.0450(3) 0.0396(9) Uani d . 1 . . C
  H12 0.1900 0.7093 0.0511 0.047 Uiso calc R 1 . . H
  C13 -0.0688(6) 0.68131(17) -0.0216(4) 0.0435(10) Uani d . 1 . . C
  H13 -0.1117 0.7155 -0.0588 0.052 Uiso calc R 1 . . H
  C14 -0.1865(6) 0.63480(19) -0.0333(4) 0.0486(10) Uani d . 1 . . C
  H14 -0.3081 0.6379 -0.0761 0.058 Uiso calc R 1 . . H
  C15 -0.1191(6) 0.58277(18) 0.0206(4) 0.0469(10) Uani d . 1 . . C
  H15 -0.1955 0.5510 0.0117 0.056 Uiso calc R 1 . . H
  C16 0.0606(6) 0.57894(17) 0.0868(3) 0.0448(10) Uani d . 1 . . C
  H16 0.1040 0.5444 0.1217 0.054 Uiso calc R 1 . . H
  C17 0.1797(6) 0.62670(16) 0.1025(3) 0.0384(9) Uani d . 1 . . C
  C18 0.3702(6) 0.62001(18) 0.1744(3) 0.0464(11) Uani d . 1 . . C
  H18 0.4006 0.5853 0.2138 0.056 Uiso calc R 1 . . H
  C19 0.5081(6) 0.6616(2) 0.1880(4) 0.0609(14) Uani d . 1 . . C
  H19A 0.4832 0.6969 0.1500 0.073 Uiso calc R 1 . . H
  H19B 0.6249 0.6540 0.2350 0.073 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 0.0395(4) 0.0415(3) 0.0278(3) -0.0017(3) 0.0034(2) -0.0011(3)
  Cr1 0.0380(4) 0.0327(3) 0.0280(3) -0.0022(3) 0.0033(2) -0.0004(3)
  O1 0.083(3) 0.053(2) 0.120(3) -0.026(2) -0.005(2) 0.000(2)
  C1 0.041(3) 0.056(3) 0.059(3) -0.001(2) -0.004(2) -0.004(2)
  O2 0.045(2) 0.080(2) 0.065(2) 0.0105(17) 0.0125(16) -0.0043(17)
  C2 0.050(3) 0.047(2) 0.037(2) -0.006(2) 0.0090(19) -0.0068(18)
  O3 0.085(3) 0.055(2) 0.0498(17) -0.0095(17) -0.0170(17) -0.0106(15)
  C3 0.044(2) 0.044(2) 0.036(2) -0.0029(19) -0.0014(18) 0.0018(19)
  O4 0.048(2) 0.101(3) 0.082(2) 0.015(2) 0.0060(18) -0.019(2)
  C4 0.047(3) 0.055(3) 0.038(2) -0.006(2) -0.003(2) -0.0079(19)
  O5 0.107(3) 0.060(2) 0.0543(18) -0.0025(19) 0.0273(19) 0.0192(17)
  C5 0.059(3) 0.042(2) 0.039(2) -0.002(2) 0.012(2) -0.0018(19)
  C6 0.065(3) 0.045(3) 0.048(2) 0.001(2) 0.002(2) 0.010(2)
  C7 0.070(3) 0.070(3) 0.051(3) 0.010(3) 0.026(2) 0.019(2)
  C8 0.083(4) 0.074(4) 0.028(2) 0.019(3) 0.003(2) 0.000(2)
  C9 0.051(3) 0.062(3) 0.040(2) 0.008(2) -0.012(2) -0.002(2)
  C10 0.054(3) 0.050(2) 0.034(2) 0.011(2) 0.0031(19) 0.0027(19)
  C11 0.070(4) 0.072(3) 0.065(3) 0.021(3) 0.013(3) 0.003(3)
  C12 0.043(2) 0.037(2) 0.038(2) -0.0021(18) 0.0043(18) -0.0089(17)
  C13 0.047(3) 0.041(2) 0.043(2) 0.011(2) 0.0083(19) -0.0002(18)
  C14 0.037(2) 0.059(3) 0.052(2) 0.001(2) 0.0132(19) -0.001(2)
  C15 0.052(3) 0.049(3) 0.043(2) -0.012(2) 0.018(2) -0.002(2)
  C16 0.065(3) 0.040(2) 0.0313(18) 0.001(2) 0.013(2) 0.0032(17)
  C17 0.049(2) 0.043(2) 0.0235(17) 0.0040(19) 0.0051(17) -0.0071(16)
  C18 0.057(3) 0.056(3) 0.0244(18) 0.014(2) 0.0019(18) -0.0012(18)
  C19 0.047(3) 0.103(4) 0.032(2) -0.003(3) 0.0028(19) 0.012(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
  Mn1 C1 . 1.770(5) ?
  Mn1 C2 . 1.785(5) ?
  Mn1 C8 . 2.121(4) ?
  Mn1 C7 . 2.128(4) ?
  Mn1 C9 . 2.148(4) ?
  Mn1 C19 . 2.155(4) ?
  Mn1 C18 . 2.163(4) ?
  Mn1 C6 . 2.164(4) ?
  Mn1 C10 . 2.199(4) ?
  Cr1 C3 . 1.823(4) ?
  Cr1 C4 . 1.827(5) ?
  Cr1 C5 . 1.841(4) ?
  Cr1 C15 . 2.204(4) ?
  Cr1 C13 . 2.207(4) ?
  Cr1 C16 . 2.217(4) ?
  Cr1 C14 . 2.217(4) ?
  Cr1 C12 . 2.232(4) ?
  Cr1 C17 . 2.269(4) ?
  O1 C1 . 1.160(5) ?
  O2 C2 . 1.142(5) ?
  O3 C3 . 1.154(4) ?
  O4 C4 . 1.158(5) ?
  O5 C5 . 1.147(4) ?
  C6 C7 . 1.396(6) ?
  C6 C10 . 1.427(6) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.395(7) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.411(6) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.395(6) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.492(6) ?
  C11 H11A . 0.9600 ?
  C11 H11B . 0.9600 ?
  C11 H11C . 0.9600 ?
  C12 C13 . 1.397(5) ?
  C12 C17 . 1.400(5) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.387(6) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.409(6) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.383(6) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.417(6) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.477(6) ?
  C18 C19 . 1.397(6) ?
  C18 H18 . 0.9300 ?
  C19 H19A . 0.9300 ?
  C19 H19B . 0.9300 ?