#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202597.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_2202597
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1078
_journal_page_last  m1079
_publ_section_title
;
Tricarbonyl(\h^6^-1,3,5-trimethoxybenzene)chromium(0)
;
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 c'
loop_
_publ_author_name
  'Zeller, Matthias'
  'Hunter, Allen D.'
_chemical_name_common
;
1,3,5-Trimethoxybenzene chromium tricarbonyl
;
_chemical_formula_moiety  'C12 H12 Cr O6'
_chemical_formula_sum  'C12 H12 Cr O6'
_chemical_formula_iupac  '[Cr (C9 H12 O3) (C1 O1)3]'
_chemical_formula_weight  304.22
_symmetry_cell_setting  trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-y, -x, z+1/2'
  '-x+y, y, z+1/2'
  'x, x-y, z+1/2'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  '-y+2/3, -x+1/3, z+5/6'
  '-x+y+2/3, y+1/3, z+5/6'
  'x+2/3, x-y+1/3, z+5/6'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  '-y+1/3, -x+2/3, z+7/6'
  '-x+y+1/3, y+2/3, z+7/6'
  'x+1/3, x-y+2/3, z+7/6'
_cell_length_a  12.6892(9)
_cell_length_b  12.6892(9)
_cell_length_c  13.3798(19)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1865.7(3)
_cell_formula_units_Z  6
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.625
_diffrn_ambient_temperature  100(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
  Cr1 0.0000 0.0000 -0.03180(7) 0.00963(13) Uani d S 1 . . Cr
  C1 0.07085(12) 0.12933(16) 0.09836(15) 0.0116(3) Uani d . 1 . . C
  C2 0.12818(17) 0.05848(12) 0.10119(14) 0.0120(3) Uani d . 1 . . C
  C3 0.32426(11) 0.23496(10) 0.10977(10) 0.0166(2) Uani d . 1 . . C
  H3A 0.2990 0.2653 0.1670 0.025 Uiso calc R 1 . . H
  H3B 0.3153 0.2715 0.0481 0.025 Uiso calc R 1 . . H
  H3C 0.4096 0.2568 0.1180 0.025 Uiso calc R 1 . . H
  C4 -0.08832(15) -0.13608(15) -0.11035(11) 0.0147(2) Uani d . 1 . . C
  O2 -0.14375(11) -0.22219(10) -0.15796(8) 0.0218(2) Uani d . 1 . . O
  O1 0.24923(10) 0.10457(10) 0.10416(8) 0.0145(2) Uani d . 1 . . O
  H1 0.1199(19) 0.217(3) 0.091(2) 0.015(6) Uiso d . 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
  Cr1 0.00922(15) 0.00922(15) 0.01047(19) 0.00461(7) 0.000 0.000
  C1 0.0117(6) 0.0101(7) 0.0129(7) 0.0053(4) -0.0013(4) -0.0024(6)
  C2 0.0104(7) 0.0122(6) 0.0123(7) 0.0049(4) -0.0008(5) -0.0001(4)
  C3 0.0116(5) 0.0118(5) 0.0224(5) 0.0028(5) -0.0003(4) -0.0014(4)
  C4 0.0137(6) 0.0153(6) 0.0152(5) 0.0074(6) 0.0008(5) -0.0006(4)
  O2 0.0191(5) 0.0193(5) 0.0226(5) 0.0062(5) -0.0038(4) -0.0079(4)
  O1 0.0086(4) 0.0127(4) 0.0202(5) 0.0038(4) -0.0020(3) -0.0010(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
  Cr1 C4 . 1.8459(17) yes
  Cr1 C4 2 1.8459(17) no
  Cr1 C4 3 1.8459(17) no
  Cr1 C1 . 2.2491(18) yes
  Cr1 C1 3 2.2491(18) no
  Cr1 C1 2 2.2491(18) no
  Cr1 C2 . 2.2705(18) yes
  Cr1 C2 2 2.2705(18) no
  Cr1 C2 3 2.2705(18) no
  C1 C2 . 1.4118(18) yes
  C1 C2 2 1.4231(18) no
  C1 H1 . 0.97(3) yes
  C2 O1 . 1.343(2) yes
  C2 C1 3 1.4231(18) no
  C3 O1 . 1.4402(15) yes
  C3 H3A . 0.9800 no
  C3 H3B . 0.9800 no
  C3 H3C . 0.9800 no
  C4 O2 . 1.1515(19) yes
_cod_database_code 2202597