#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008982.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_2008982
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1475
_journal_page_last  1479
_publ_section_title
;
Tricarbonylchromium complexes of four methyl
4,6-O-[(\h^6^-phenyl)-alkylidene]-\a-D-glucopyranosides.
;
loop_
_publ_author_name
  'Rickard, Clifton E. F.'
  'Singh, Yogendra'
  'Woodgate, Paul D.'
  'Zhao, Zhongde'
_chemical_formula_sum  'C22 H30 Cr O9 Si'
_chemical_formula_iupac  '[Cr (C19 H30 O6 Si) (C O)3]'
_chemical_formula_weight  518.55
_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  7.7051(2)
_cell_length_b  14.8671(3)
_cell_length_c  22.2079(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2543.97(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.354
_diffrn_ambient_temperature  203(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
  Cr 0.89507(6) 0.62551(3) 0.82329(2) 0.02863(12) Uani d . 1 . . Cr
  Si 0.83617(14) 0.83131(7) 0.91460(4) 0.0394(2) Uani d . 1 . . Si
  O1 1.6166(3) 0.68332(15) 0.59532(9) 0.0388(5) Uani d . 1 . . O
  O2 1.6801(3) 0.86127(17) 0.61967(11) 0.0490(7) Uani d . 1 . . O
  O3 1.3986(3) 0.89950(13) 0.69705(10) 0.0390(5) Uani d . 1 . . O
  O4 1.1412(3) 0.75728(14) 0.70398(9) 0.0317(5) Uani d . 1 . . O
  O5 1.3396(3) 0.71514(16) 0.55738(9) 0.0382(6) Uani d . 1 . . O
  O6 0.9892(3) 0.64178(15) 0.65580(9) 0.0362(5) Uani d . 1 . . O
  O7 1.0456(5) 0.4663(2) 0.75849(14) 0.0778(11) Uani d . 1 . . O
  O8 0.8115(4) 0.5074(2) 0.92861(13) 0.0649(8) Uani d . 1 . . O
  O9 1.2495(4) 0.6573(2) 0.87359(13) 0.0621(8) Uani d . 1 . . O
  C1 1.5114(4) 0.7476(2) 0.56765(15) 0.0388(8) Uani d . 1 . . C
  H1A 1.5635 0.7632 0.5283 0.047 Uiso calc R 1 . . H
  C2 1.5093(4) 0.8320(2) 0.60673(15) 0.0383(8) Uani d . 1 . . C
  H2A 1.4487 0.8803 0.5844 0.046 Uiso calc R 1 . . H
  C3 1.4136(4) 0.8162(2) 0.66634(13) 0.0324(7) Uani d . 1 . . C
  H3A 1.4783 0.7725 0.6914 0.039 Uiso calc R 1 . . H
  C4 1.2371(4) 0.7792(2) 0.65086(14) 0.0302(7) Uani d . 1 . . C
  H4A 1.1720 0.8249 0.6276 0.036 Uiso calc R 1 . . H
  C5 1.2542(4) 0.6941(2) 0.61313(14) 0.0322(8) Uani d . 1 . . C
  H5A 1.3234 0.6490 0.6355 0.039 Uiso calc R 1 . . H
  C6 1.0765(4) 0.6560(3) 0.59972(14) 0.0396(8) Uani d . 1 . . C
  H6A 1.0104 0.6980 0.5747 0.048 Uiso calc R 1 . . H
  H6B 1.0875 0.5990 0.5779 0.048 Uiso calc R 1 . . H
  C7 0.9757(4) 0.7243(2) 0.68724(14) 0.0314(7) Uani d . 1 . . C
  H7A 0.9188 0.7691 0.6608 0.038 Uiso calc R 1 . . H
  C8 1.6549(5) 0.6090(2) 0.55658(17) 0.0510(10) Uani d . 1 . . C
  H8A 1.7225 0.5647 0.5785 0.077 Uiso calc R 1 . . H
  H8B 1.7209 0.6300 0.5221 0.077 Uiso calc R 1 . . H
  H8C 1.5475 0.5819 0.5429 0.077 Uiso calc R 1 . . H
  C9 1.7447(7) 0.9262(4) 0.5822(3) 0.0944(19) Uani d . 1 . . C
  H9A 1.8556 0.9470 0.5975 0.142 Uiso calc R 1 . . H
  H9B 1.6641 0.9763 0.5805 0.142 Uiso calc R 1 . . H
  H9C 1.7600 0.9014 0.5422 0.142 Uiso calc R 1 . . H
  C10 1.4410(7) 0.8964(3) 0.75815(18) 0.0729(15) Uani d . 1 . . C
  H10A 1.4169 0.9543 0.7764 0.109 Uiso calc R 1 . . H
  H10B 1.5632 0.8824 0.7626 0.109 Uiso calc R 1 . . H
  H10C 1.3721 0.8504 0.7778 0.109 Uiso calc R 1 . . H
  C11 0.8670(4) 0.7121(2) 0.74279(13) 0.0303(7) Uani d . 1 . . C
  C12 0.7281(4) 0.6492(2) 0.74362(15) 0.0349(8) Uani d . 1 . . C
  H12A 0.7206 0.6027 0.7118 0.042 Uiso calc R 1 . . H
  C13 0.6221(4) 0.6426(2) 0.79432(14) 0.0366(8) Uani d . 1 . . C
  H13A 0.5408 0.5914 0.7979 0.044 Uiso calc R 1 . . H
  C14 0.6539(4) 0.6973(2) 0.84503(15) 0.0350(8) Uani d . 1 . . C
  H14A 0.5938 0.6830 0.8833 0.042 Uiso calc R 1 . . H
  C15 0.7909(4) 0.7610(2) 0.84598(14) 0.0307(7) Uani d . 1 . . C
  C16 0.8949(5) 0.76672(19) 0.79301(13) 0.0318(7) Uani d . 1 . . C
  H16A 1.0052 0.8008 0.7953 0.038 Uiso calc R 1 . . H
  C17 0.9853(5) 0.5276(3) 0.78321(17) 0.0472(10) Uani d . 1 . . C
  C18 0.8450(5) 0.5526(2) 0.88738(17) 0.0402(9) Uani d . 1 . . C
  C19 1.1114(5) 0.6453(2) 0.85416(15) 0.0382(8) Uani d . 1 . . C
  C20 0.6584(6) 0.9150(3) 0.9217(2) 0.0669(13) Uani d . 1 . . C
  H20A 0.6605 0.9552 0.8874 0.100 Uiso calc R 1 . . H
  H20B 0.6741 0.9495 0.9584 0.100 Uiso calc R 1 . . H
  H20C 0.5476 0.8840 0.9232 0.100 Uiso calc R 1 . . H
  C21 1.0486(5) 0.8893(3) 0.90494(17) 0.0526(10) Uani d . 1 . . C
  H21A 1.0406 0.9319 0.8720 0.079 Uiso calc R 1 . . H
  H21B 1.1378 0.8452 0.8961 0.079 Uiso calc R 1 . . H
  H21C 1.0781 0.9209 0.9417 0.079 Uiso calc R 1 . . H
  C22 0.8405(6) 0.7560(3) 0.98132(15) 0.0541(11) Uani d . 1 . . C
  H22A 0.9346 0.7132 0.9772 0.081 Uiso calc R 1 . . H
  H22B 0.7311 0.7240 0.9842 0.081 Uiso calc R 1 . . H
  H22C 0.8579 0.7916 1.0174 0.081 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
  Cr 0.0285(2) 0.0244(2) 0.0330(2) -0.0004(2) 0.0018(2) 0.0017(2)
  Si 0.0441(6) 0.0359(5) 0.0383(5) 0.0029(4) 0.0045(4) -0.0056(4)
  O1 0.0340(13) 0.0442(13) 0.0382(12) 0.0039(12) 0.0011(11) -0.0042(10)
  O2 0.0292(12) 0.0492(16) 0.0687(17) -0.0122(12) 0.0052(12) 0.0133(14)
  O3 0.0416(13) 0.0287(12) 0.0467(13) 0.0014(11) -0.0054(12) 0.0005(9)
  O4 0.0302(13) 0.0349(12) 0.0299(11) -0.0034(10) 0.0025(9) 0.0028(9)
  O5 0.0285(12) 0.0590(15) 0.0272(11) -0.0043(11) 0.0010(10) 0.0026(11)
  O6 0.0358(13) 0.0405(14) 0.0325(11) -0.0056(11) 0.0046(10) -0.0024(10)
  O7 0.104(3) 0.0512(18) 0.079(2) 0.0295(18) -0.009(2) -0.0255(16)
  O8 0.073(2) 0.0604(18) 0.0619(17) -0.0020(16) 0.0047(16) 0.0316(16)
  O9 0.0314(15) 0.080(2) 0.0752(19) -0.0002(14) -0.0110(14) -0.0128(17)
  C1 0.0315(19) 0.052(2) 0.0331(18) -0.0008(17) 0.0026(15) 0.0044(16)
  C2 0.0308(19) 0.0397(19) 0.0443(19) -0.0005(16) 0.0018(16) 0.0111(17)
  C3 0.0327(18) 0.0295(16) 0.0350(18) 0.0029(14) -0.0026(15) 0.0055(13)
  C4 0.0280(17) 0.0319(17) 0.0305(16) 0.0025(14) 0.0016(14) 0.0049(15)
  C5 0.0276(17) 0.041(2) 0.0281(17) -0.0010(15) 0.0019(14) 0.0009(15)
  C6 0.037(2) 0.051(2) 0.0309(16) -0.0073(16) 0.0067(15) -0.0019(15)
  C7 0.0302(17) 0.0319(17) 0.0321(17) 0.0020(14) 0.0003(14) 0.0028(14)
  C8 0.039(2) 0.052(2) 0.062(2) -0.0060(18) 0.0051(18) -0.017(2)
  C9 0.083(4) 0.093(4) 0.107(4) -0.052(3) -0.022(3) 0.030(4)
  C10 0.111(4) 0.055(3) 0.053(2) 0.020(3) -0.018(3) -0.016(2)
  C11 0.0289(19) 0.0285(16) 0.0335(16) 0.0027(14) -0.0017(14) 0.0056(13)
  C12 0.0296(18) 0.037(2) 0.0380(18) 0.0011(14) -0.0018(14) 0.0002(15)
  C13 0.0276(17) 0.041(2) 0.0410(17) -0.0053(16) -0.0005(15) 0.0046(15)
  C14 0.0300(19) 0.0391(19) 0.0358(17) 0.0046(15) 0.0038(14) 0.0042(15)
  C15 0.0285(18) 0.0279(17) 0.0356(16) 0.0031(14) 0.0036(14) 0.0015(14)
  C16 0.0318(17) 0.0252(15) 0.0385(16) 0.0018(15) 0.0025(16) 0.0054(13)
  C17 0.060(3) 0.037(2) 0.045(2) 0.006(2) -0.0059(19) -0.0021(17)
  C18 0.036(2) 0.0360(19) 0.048(2) 0.0027(16) 0.0000(17) 0.0081(16)
  C19 0.0354(19) 0.0343(18) 0.0450(18) 0.0034(17) 0.0040(18) -0.0019(14)
  C20 0.072(3) 0.056(3) 0.073(3) 0.017(2) 0.001(2) -0.019(2)
  C21 0.059(3) 0.049(2) 0.050(2) -0.0117(19) 0.0002(19) -0.0061(19)
  C22 0.060(3) 0.063(3) 0.040(2) -0.003(2) 0.0069(19) 0.000(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
  Cr C19 . 1.826(4) ?
  Cr C18 . 1.830(4) ?
  Cr C17 . 1.843(4) ?
  Cr C14 . 2.197(3) ?
  Cr C16 . 2.204(3) ?
  Cr C13 . 2.214(3) ?
  Cr C12 . 2.216(3) ?
  Cr C11 . 2.213(3) ?
  Cr C15 . 2.226(3) ?
  Si C20 . 1.857(4) ?
  Si C22 . 1.857(4) ?
  Si C21 . 1.862(4) ?
  Si C15 . 1.881(3) ?
  O1 C1 . 1.396(4) ?
  O1 C8 . 1.431(4) ?
  O2 C9 . 1.368(5) ?
  O2 C2 . 1.416(4) ?
  O3 C10 . 1.396(4) ?
  O3 C3 . 1.418(4) ?
  O4 C7 . 1.416(4) ?
  O4 C4 . 1.430(4) ?
  O5 C1 . 1.427(4) ?
  O5 C5 . 1.437(4) ?
  O6 C7 . 1.416(4) ?
  O6 C6 . 1.431(4) ?
  O7 C17 . 1.161(4) ?
  O8 C18 . 1.165(4) ?
  O9 C19 . 1.163(4) ?
  C1 C2 . 1.526(5) ?
  C2 C3 . 1.534(4) ?
  C3 C4 . 1.506(4) ?
  C4 C5 . 1.524(4) ?
  C5 C6 . 1.511(4) ?
  C7 C11 . 1.502(4) ?
  C11 C16 . 1.396(4) ?
  C11 C12 . 1.421(4) ?
  C12 C13 . 1.394(5) ?
  C13 C14 . 1.411(4) ?
  C14 C15 . 1.418(4) ?
  C15 C16 . 1.426(4) ?