#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008985.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_2008985
loop_
_publ_author_name
'Rickard, Clifton E. F.'
'Singh, Yogendra'
'Woodgate, Paul D.'
'Zhao, Zhongde'
_publ_section_title
;
Tricarbonylchromium complexes of four methyl
4,6-O-[(\h^6^-phenyl)-alkylidene]-\a-D-glucopyranosides.
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1475
_journal_page_last               1479
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cr (C17 H24 O6) (C O)3]'
_chemical_formula_sum            'C20 H24 Cr O9'
_chemical_formula_weight         460.39
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.08
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.64880(10)
_cell_length_b                   13.3096(3)
_cell_length_c                   11.1206(2)
_cell_measurement_temperature    203(2)
_cell_volume                     1114.64(4)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.372
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.73088(5) 0.16978(3) 0.31651(3) 0.04227(11) Uani d . 1 . . Cr
O1 0.2455(2) 0.21354(18) 0.94523(17) 0.0641(5) Uani d . 1 . . O
O2 0.3418(3) 0.01474(17) 0.95019(17) 0.0602(5) Uani d . 1 . . O
O3 0.5552(2) 0.00343(11) 0.76928(15) 0.0423(3) Uani d . 1 . . O
O4 0.61385(17) 0.20233(10) 0.67049(13) 0.0327(3) Uani d . 1 . . O
O5 0.16108(19) 0.21527(15) 0.73260(15) 0.0488(4) Uani d . 1 . . O
O6 0.4768(2) 0.35135(11) 0.58360(17) 0.0451(4) Uani d . 1 . . O
O7 0.9951(4) 0.3352(2) 0.3168(3) 0.1055(11) Uani d . 1 . . O
O8 1.0184(4) 0.06125(19) 0.4852(3) 0.0932(9) Uani d . 1 . . O
O9 0.8701(6) 0.0781(6) 0.1075(4) 0.194(3) Uani d . 1 . . O
C1 0.1792(3) 0.1568(3) 0.8422(2) 0.0531(6) Uani d . 1 . . C
H1A 0.0602 0.1317 0.8509 0.064 Uiso calc R 1 . . H
C2 0.3000(3) 0.0666(2) 0.8365(2) 0.0437(5) Uani d . 1 . . C
H2A 0.2379 0.0192 0.7749 0.052 Uiso calc R 1 . . H
C3 0.4775(3) 0.09464(16) 0.79967(19) 0.0341(4) Uani d . 1 . . C
H3A 0.5556 0.1273 0.8691 0.041 Uiso calc R 1 . . H
C4 0.4450(2) 0.16525(18) 0.69136(16) 0.0325(4) Uani d . 1 . . C
H4A 0.3872 0.1276 0.6184 0.039 Uiso calc R 1 . . H
C5 0.3281(3) 0.25243(18) 0.7125(2) 0.0408(5) Uani d . 1 . . C
H5A 0.3855 0.2923 0.7838 0.049 Uiso calc R 1 . . H
C6 0.3026(3) 0.31637(18) 0.5982(2) 0.0473(5) Uani d . 1 . . C
H6A 0.2488 0.2766 0.5272 0.057 Uiso calc R 1 . . H
H6B 0.2248 0.3735 0.6066 0.057 Uiso calc R 1 . . H
C7 0.6038(3) 0.27397(15) 0.5744(2) 0.0350(4) Uani d . 1 . . C
C8 0.1212(6) 0.2866(4) 0.9699(4) 0.1042(17) Uani d . 1 . . C
H8A 0.1621 0.3161 1.0495 0.156 Uiso calc R 1 . . H
H8B 0.0067 0.2549 0.9689 0.156 Uiso calc R 1 . . H
H8C 0.1097 0.3387 0.9080 0.156 Uiso calc R 1 . . H
C9 0.2190(6) -0.0544(3) 0.9757(4) 0.0878(11) Uani d . 1 . . C
H9A 0.2699 -0.0932 1.0471 0.132 Uiso calc R 1 . . H
H9B 0.1867 -0.0991 0.9065 0.132 Uiso calc R 1 . . H
H9C 0.1140 -0.0195 0.9915 0.132 Uiso calc R 1 . . H
C10 0.7439(3) 0.0027(2) 0.7890(3) 0.0544(6) Uani d . 1 . . C
H10A 0.7854 -0.0645 0.7750 0.082 Uiso calc R 1 . . H
H10B 0.7898 0.0227 0.8725 0.082 Uiso calc R 1 . . H
H10C 0.7854 0.0493 0.7331 0.082 Uiso calc R 1 . . H
C11 0.5579(3) 0.22341(15) 0.4485(2) 0.0341(4) Uani d . 1 . . C
C12 0.5303(3) 0.28480(17) 0.3438(2) 0.0440(5) Uani d . 1 . . C
H12A 0.5672 0.3561 0.3521 0.053 Uiso calc R 1 . . H
C13 0.4811(4) 0.2444(2) 0.2264(2) 0.0532(6) Uani d . 1 . . C
H13A 0.4819 0.2875 0.1540 0.064 Uiso calc R 1 . . H
C14 0.4613(4) 0.13971(19) 0.2122(2) 0.0520(6) Uani d . 1 . . C
H14A 0.4482 0.1100 0.1295 0.062 Uiso calc R 1 . . H
C15 0.4885(4) 0.07658(17) 0.3144(2) 0.0438(5) Uani d . 1 . . C
H15A 0.4949 0.0030 0.3029 0.053 Uiso calc R 1 . . H
C16 0.5426(3) 0.11788(16) 0.4317(2) 0.0366(5) Uani d . 1 . . C
H16A 0.5848 0.0727 0.5014 0.044 Uiso calc R 1 . . H
C17 0.8925(4) 0.2716(3) 0.3163(3) 0.0672(8) Uani d . 1 . . C
C18 0.9069(4) 0.1025(2) 0.4207(3) 0.0563(6) Uani d . 1 . . C
C19 0.8155(6) 0.1121(5) 0.1889(4) 0.1075(17) Uani d . 1 . . C
C20 0.7827(3) 0.32675(18) 0.5954(2) 0.0446(5) Uani d . 1 . . C
H20A 0.7986 0.3625 0.6726 0.067 Uiso calc R 1 . . H
H20B 0.7871 0.3740 0.5297 0.067 Uiso calc R 1 . . H
H20C 0.8765 0.2774 0.5975 0.067 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 0.0524(2) 0.04156(18) 0.03351(16) -0.00323(17) 0.00935(12) 0.00326(16)
O1 0.0531(10) 0.0924(14) 0.0450(10) 0.0245(10) 0.0035(8) -0.0246(10)
O2 0.0655(11) 0.0721(12) 0.0452(9) -0.0260(10) 0.0154(8) -0.0006(9)
O3 0.0483(8) 0.0305(7) 0.0491(9) -0.0012(6) 0.0110(7) -0.0073(7)
O4 0.0281(6) 0.0315(7) 0.0382(7) 0.0003(5) 0.0053(5) -0.0003(5)
O5 0.0265(7) 0.0729(11) 0.0460(9) 0.0021(7) 0.0037(6) -0.0134(8)
O6 0.0432(8) 0.0254(7) 0.0648(11) 0.0064(6) 0.0045(7) -0.0051(7)
O7 0.0859(18) 0.113(2) 0.113(2) -0.0464(17) 0.0036(15) 0.0509(19)
O8 0.0797(16) 0.0673(14) 0.121(2) 0.0268(13) -0.0151(15) 0.0049(15)
O9 0.137(3) 0.347(8) 0.111(3) -0.021(4) 0.061(2) -0.116(4)
C1 0.0324(9) 0.084(2) 0.0439(11) -0.0040(12) 0.0108(8) -0.0119(14)
C2 0.0390(11) 0.0546(13) 0.0384(11) -0.0154(10) 0.0089(8) -0.0101(10)
C3 0.0341(9) 0.0342(9) 0.0349(10) -0.0059(8) 0.0083(8) -0.0110(8)
C4 0.0271(8) 0.0352(9) 0.0346(8) -0.0020(9) 0.0035(6) -0.0095(10)
C5 0.0294(10) 0.0448(12) 0.0466(12) 0.0046(8) 0.0027(8) -0.0119(10)
C6 0.0370(11) 0.0415(11) 0.0615(14) 0.0136(9) 0.0033(10) -0.0043(11)
C7 0.0357(10) 0.0234(8) 0.0449(11) 0.0030(8) 0.0046(8) 0.0003(8)
C8 0.096(3) 0.142(4) 0.071(2) 0.066(3) 0.0026(18) -0.044(2)
C9 0.100(3) 0.081(2) 0.080(2) -0.037(2) 0.0102(19) 0.0117(19)
C10 0.0535(14) 0.0413(12) 0.0691(16) 0.0103(11) 0.0131(12) 0.0047(12)
C11 0.0360(10) 0.0248(9) 0.0400(11) -0.0002(8) 0.0027(9) 0.0045(8)
C12 0.0487(12) 0.0282(10) 0.0505(13) -0.0019(9) -0.0040(10) 0.0090(9)
C13 0.0643(16) 0.0444(13) 0.0443(14) -0.0030(11) -0.0085(11) 0.0162(11)
C14 0.0647(15) 0.0486(13) 0.0394(12) -0.0095(11) -0.0002(10) -0.0002(10)
C15 0.0611(14) 0.0303(11) 0.0390(12) -0.0060(10) 0.0057(10) -0.0005(9)
C16 0.0451(12) 0.0256(9) 0.0398(12) 0.0007(8) 0.0091(9) 0.0059(8)
C17 0.0569(16) 0.080(2) 0.0653(17) -0.0127(15) 0.0118(13) 0.0310(16)
C18 0.0582(15) 0.0422(12) 0.0681(17) 0.0043(11) 0.0100(13) -0.0032(12)
C19 0.084(2) 0.176(5) 0.067(2) -0.016(3) 0.0273(18) -0.050(3)
C20 0.0423(12) 0.0378(10) 0.0521(13) -0.0093(9) 0.0036(9) -0.0016(10)
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 . 1.828(4) ?
Cr C17 . 1.834(3) ?
Cr C18 . 1.847(3) ?
Cr C16 . 2.199(2) ?
Cr C14 . 2.218(3) ?
Cr C13 . 2.229(3) ?
Cr C12 . 2.225(3) ?
Cr C15 . 2.228(3) ?
Cr C11 . 2.257(2) ?
O1 C1 . 1.391(3) ?
O1 C8 . 1.420(4) ?
O2 C9 . 1.380(4) ?
O2 C2 . 1.427(3) ?
O3 C3 . 1.418(3) ?
O3 C10 . 1.422(3) ?
O4 C7 . 1.424(3) ?
O4 C4 . 1.439(2) ?
O5 C5 . 1.423(3) ?
O5 C1 . 1.432(3) ?
O6 C7 . 1.432(2) ?
O6 C6 . 1.447(3) ?
O7 C17 . 1.154(4) ?
O8 C18 . 1.153(4) ?
O9 C19 . 1.154(5) ?
C1 C2 . 1.523(4) ?
C2 C3 . 1.531(3) ?
C3 C4 . 1.514(3) ?
C4 C5 . 1.508(3) ?
C5 C6 . 1.514(4) ?
C7 C20 . 1.519(3) ?
C7 C11 . 1.537(3) ?
C11 C12 . 1.408(3) ?
C11 C16 . 1.419(3) ?
C12 C13 . 1.401(4) ?
C13 C14 . 1.408(4) ?
C14 C15 . 1.400(3) ?
C15 C16 . 1.409(3) ?