#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008277.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_2008277
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  361
_journal_page_last  363
_publ_section_title
;
(\h^6^-Arylhimachalene)tricarbonylchromium(0)
;
loop_
_publ_author_name
  'Bahija Abouhamza'
  'Larbi El Firdoussi'
  'Sma\"il Allaoud'
  'Abdellah Karim'
  'Alejandro F. Barrero'
  'Miguel Quir\'os'
_chemical_formula_sum  'C18 H22 Cr O3'
_chemical_formula_iupac  '[Cr (C15 H22) (CO)3]'
_chemical_formula_weight  338.36
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  9.3138(8)
_cell_length_b  10.1641(8)
_cell_length_c  18.0633(15)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1710.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.314
_diffrn_ambient_temperature  293(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_type_symbol
  Cr 0.68125(10) 0.62087(9) 0.42642(5) 0.0460(2) Uani Cr
  C1C 0.6985(8) 0.7905(6) 0.4611(4) 0.067(2) Uani C
  O1C 0.7093(6) 0.8974(4) 0.4820(3) 0.097(2) Uani O
  C2C 0.5029(7) 0.6635(6) 0.3907(3) 0.053(2) Uani C
  O2C 0.3897(5) 0.6893(5) 0.3686(3) 0.077(2) Uani O
  C3C 0.7556(7) 0.6737(7) 0.3382(4) 0.071(2) Uani C
  O3C 0.8001(6) 0.7033(6) 0.2805(3) 0.122(2) Uani O
  C1 0.6374(6) 0.4027(5) 0.4210(3) 0.0446(14) Uani C
  C2 0.5812(7) 0.4591(5) 0.4873(3) 0.051(2) Uani C
  H2 0.4839(7) 0.4470(5) 0.4967(3) 0.061 Uiso H
  C3 0.6600(7) 0.5305(5) 0.5393(3) 0.051(2) Uani C
  C4 0.8058(8) 0.5496(5) 0.5232(3) 0.056(2) Uani C
  H4 0.8631(8) 0.5962(5) 0.5562(3) 0.067 Uiso H
  C5 0.8659(7) 0.4997(6) 0.4591(3) 0.057(2) Uani C
  H5 0.9625(7) 0.5155(6) 0.4497(3) 0.069 Uiso H
  C6 0.7867(6) 0.4259(5) 0.4069(3) 0.047(2) Uani C
  C7 0.8652(7) 0.3688(7) 0.3396(3) 0.063(2) Uani C
  H7 0.8080(7) 0.3911(7) 0.2959(3) 0.075 Uiso H
  C8 0.8708(8) 0.2183(7) 0.3438(4) 0.079(2) Uani C
  H81 0.8959(8) 0.1933(7) 0.3940(4) 0.095 Uiso H
  H82 0.9473(8) 0.1879(7) 0.3116(4) 0.095 Uiso H
  C9 0.7343(9) 0.1487(7) 0.3221(4) 0.087(3) Uani C
  H91 0.7527(9) 0.0548(7) 0.3233(4) 0.104 Uiso H
  H92 0.7118(9) 0.1717(7) 0.2713(4) 0.104 Uiso H
  C10 0.6013(9) 0.1756(6) 0.3690(4) 0.075(2) Uani C
  H101 0.5251(9) 0.1181(6) 0.3518(4) 0.090 Uiso H
  H102 0.6234(9) 0.1500(6) 0.4194(4) 0.090 Uiso H
  C11 0.5400(8) 0.3171(6) 0.3715(4) 0.059(2) Uani C
  C12 0.3887(7) 0.3047(7) 0.4043(4) 0.081(2) Uani C
  H121 0.3302(14) 0.252(3)  0.3723(12) 0.097 Uiso H
  H122 0.3463(18) 0.3903(8) 0.410(2)  0.097 Uiso H
  H123 0.3951(8) 0.264(4)  0.4521(11) 0.097 Uiso H
  C13 0.5178(7) 0.3728(7) 0.2938(3) 0.071(2) Uani C
  H131 0.468(4)  0.3095(19) 0.2639(7) 0.085 Uiso H
  H132 0.6093(7) 0.392(4)  0.2719(9) 0.085 Uiso H
  H133 0.462(4)  0.452(2)  0.2967(4) 0.085 Uiso H
  C14 0.5947(8) 0.5849(6) 0.6092(3) 0.073(2) Uani C
  H141 0.611(4)  0.524(2)  0.6492(6) 0.088 Uiso H
  H142 0.4934(11) 0.597(4)  0.6023(8) 0.088 Uiso H
  H143 0.638(3)  0.668(2)  0.6208(13) 0.088 Uiso H
  C15 1.0169(7) 0.4252(8) 0.3281(4) 0.097(3) Uani C
  H151 1.0116(10) 0.5195(8) 0.328(3)  0.116 Uiso H
  H152 1.054(2)  0.395(4)  0.2816(14) 0.116 Uiso H
  H153 1.0794(15) 0.397(4)  0.3673(16) 0.116 Uiso 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
  Cr 0.0458(5) 0.0414(4) 0.0508(5) 0.0019(5) 0.0034(6) 0.0051(5)
  C1C 0.061(4) 0.049(4) 0.091(5) 0.006(4) -0.005(5) 0.010(4)
  O1C 0.110(4) 0.043(3) 0.137(4) 0.004(3) -0.025(4) -0.009(3)
  C2C 0.064(4) 0.045(4) 0.051(4) 0.006(3) 0.004(4) 0.002(3)
  O2C 0.067(3) 0.088(4) 0.075(3) 0.026(3) -0.017(3) -0.007(3)
  C3C 0.054(4) 0.071(5) 0.088(5) 0.004(4) 0.017(4) 0.023(4)
  O3C 0.106(5) 0.156(5) 0.104(4) 0.028(5) 0.052(4) 0.070(4)
  C1 0.053(3) 0.034(3) 0.046(3) 0.005(3) -0.005(3) 0.004(3)
  C2 0.061(4) 0.047(3) 0.045(3) 0.001(3) 0.005(3) 0.005(3)
  C3 0.068(5) 0.043(3) 0.044(3) -0.001(4) 0.000(4) 0.001(3)
  C4 0.068(4) 0.049(3) 0.051(4) 0.001(4) -0.016(4) -0.004(3)
  C5 0.051(4) 0.052(4) 0.069(4) 0.004(3) -0.008(3) 0.006(4)
  C6 0.049(4) 0.041(3) 0.051(4) 0.013(3) -0.006(3) 0.006(3)
  C7 0.062(5) 0.066(4) 0.060(4) 0.023(4) 0.002(3) -0.006(4)
  C8 0.099(6) 0.069(5) 0.068(5) 0.039(5) -0.007(5) -0.011(4)
  C9 0.129(7) 0.050(4) 0.082(5) 0.022(5) -0.024(5) -0.020(4)
  C10 0.107(6) 0.047(4) 0.072(5) -0.005(4) -0.022(5) -0.006(4)
  C11 0.067(5) 0.051(4) 0.058(4) -0.002(4) -0.012(4) -0.003(3)
  C12 0.071(5) 0.083(5) 0.089(6) -0.026(4) -0.010(4) -0.008(5)
  C13 0.078(5) 0.075(4) 0.059(4) -0.001(5) -0.026(4) -0.012(5)
  C14 0.098(6) 0.068(5) 0.054(4) -0.019(4) 0.014(4) -0.010(3)
  C15 0.065(5) 0.123(8) 0.103(6) 0.027(5) 0.020(5) -0.017(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Cr C3C 1.819(7) yes
  Cr C2C 1.834(7) yes
  Cr C1C 1.841(7) yes
  Cr C2 2.187(6) yes
  Cr C5 2.196(6) yes
  Cr C4 2.220(6) yes
  Cr C6 2.240(5) yes
  Cr C3 2.245(6) yes
  Cr C1 2.257(5) yes
  C1C O1C 1.155(7) yes
  C2C O2C 1.158(7) yes
  C3C O3C 1.161(7) yes
  C1 C2 1.427(7) no
  C1 C6 1.433(8) no
  C1 C11 1.542(8) no
  C2 C3 1.395(8) no
  C3 C4 1.402(9) no
  C3 C14 1.507(7) no
  C4 C5 1.383(8) no
  C5 C6 1.413(7) no
  C6 C7 1.531(8) no
  C7 C8 1.533(9) no
  C7 C15 1.539(9) no
  C8 C9 1.507(9) no
  C9 C10 1.526(9) no
  C10 C11 1.548(8) no
  C11 C13 1.528(8) no
  C11 C12 1.535(9) no