#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008984.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_2008984
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 H22 O6) (C O)3]'
_chemical_formula_sum            'C20 H22 Cr O9'
_chemical_formula_weight         458.38
_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                 101.65
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.75930(10)
_cell_length_b                   27.9746(3)
_cell_length_c                   10.20640(10)
_cell_measurement_temperature    203(2)
_cell_volume                     2169.78(4)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.403
_[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               2008984
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
Cr1 0.89411(6) 0.941793(15) 0.93644(5) 0.04280(13) Uani d . 1 . . Cr
O1 0.6432(3) 1.14520(8) 1.5011(2) 0.0625(6) Uani d . 1 . . O
O2 0.3034(3) 1.10221(9) 1.5125(2) 0.0592(6) Uani d . 1 . . O
O3 0.3260(3) 1.02814(8) 1.4087(2) 0.0511(5) Uani d . 1 . . O
O4 0.5829(3) 1.01528(7) 1.2124(2) 0.0417(5) Uani d . 1 . . O
O5 0.5577(3) 1.14660(7) 1.2626(2) 0.0496(5) Uani d . 1 . . O
O6 0.7624(3) 1.05443(7) 1.0847(2) 0.0514(5) Uani d . 1 . . O
O7 1.1810(4) 1.01576(12) 0.9957(4) 0.0967(10) Uani d . 1 . . O
O8 0.7828(4) 0.98914(12) 0.6660(3) 0.0902(9) Uani d . 1 . . O
O9 1.1917(8) 0.8854(2) 0.8537(6) 0.0677(15) Uiso d P 0.50 . . O
O9A 1.1236(10) 0.8797(3) 0.7996(8) 0.099(2) Uiso d P 0.50 . . O
C1 0.5025(5) 1.14961(11) 1.3916(3) 0.0521(8) Uani d . 1 . . C
H1 0.4421 1.1805 1.3974 0.063 Uiso calc R 1 . . H
C2 0.3733(4) 1.10897(12) 1.3927(3) 0.0474(7) Uani d . 1 . . C
H2 0.2736 1.1131 1.3159 0.057 Uiso calc R 1 . . H
C3 0.4584(4) 1.06020(10) 1.3800(3) 0.0402(6) Uani d . 1 . . C
H3 0.5679 1.0569 1.4487 0.048 Uiso calc R 1 . . H
C4 0.5001(4) 1.05927(10) 1.2411(3) 0.0400(6) Uani d . 1 . . C
H4 0.3920 1.0651 1.1727 0.048 Uiso calc R 1 . . H
C5 0.6330(4) 1.10047(10) 1.2404(3) 0.0428(7) Uani d . 1 . . C
H5 0.7374 1.0947 1.3122 0.051 Uiso calc R 1 . . H
C6 0.6913(5) 1.10157(12) 1.1057(4) 0.0531(8) Uani d . 1 . . C
H6A 0.5909 1.1089 1.0335 0.064 Uiso calc R 1 . . H
H6B 0.7814 1.1262 1.1067 0.064 Uiso calc R 1 . . H
C7 0.6332(4) 1.01842(11) 1.0838(3) 0.0419(6) Uani d . 1 . . C
H7 0.5283 1.0257 1.0138 0.050 Uiso calc R 1 . . H
C8 0.7590(7) 1.18593(18) 1.5186(5) 0.1037(17) Uani d . 1 . . C
H8A 0.8302 1.1855 1.4507 0.124 Uiso calc R 1 . . H
H8B 0.8350 1.1847 1.6066 0.124 Uiso calc R 1 . . H
H8C 0.6898 1.2151 1.5104 0.124 Uiso calc R 1 . . H
C9 0.2491(4) 1.05219(13) 1.5117(3) 0.0498(8) Uani d . 1 . . C
C10 0.3208(6) 1.03178(16) 1.6503(4) 0.0719(11) Uani d . 1 . . C
H10A 0.2826 0.9989 1.6538 0.086 Uiso calc R 1 . . H
H10B 0.2772 1.0505 1.7167 0.086 Uiso calc R 1 . . H
H10C 0.4484 1.0330 1.6686 0.086 Uiso calc R 1 . . H
C11 0.0505(5) 1.04809(17) 1.4676(4) 0.0741(11) Uani d . 1 . . C
H11A 0.0161 1.0148 1.4691 0.089 Uiso calc R 1 . . H
H11B 0.0146 1.0606 1.3775 0.089 Uiso calc R 1 . . H
H11C -0.0059 1.0663 1.5280 0.089 Uiso calc R 1 . . H
C12 0.7024(4) 0.96907(11) 1.0592(3) 0.0445(7) Uani d . 1 . . C
C13 0.6104(5) 0.94059(15) 0.9544(4) 0.0625(9) Uani d . 1 . . C
H13 0.5114 0.9529 0.8954 0.075 Uiso calc R 1 . . H
C14 0.6690(7) 0.89227(17) 0.9381(5) 0.0872(16) Uani d . 1 . . C
H14 0.6081 0.8727 0.8691 0.105 Uiso calc R 1 . . H
C15 0.8182(8) 0.87501(14) 1.0269(6) 0.0929(17) Uani d . 1 . . C
H15 0.8580 0.8438 1.0156 0.112 Uiso calc R 1 . . H
C16 0.9074(7) 0.90264(14) 1.1301(4) 0.0811(14) Uani d . 1 . . C
H16 1.0046 0.8899 1.1899 0.097 Uiso calc R 1 . . H
C17 0.8534(5) 0.95036(12) 1.1465(3) 0.0574(9) Uani d . 1 . . C
H17 0.9174 0.9696 1.2150 0.069 Uiso calc R 1 . . H
C18 1.0689(5) 0.98760(13) 0.9741(4) 0.0581(9) Uani d . 1 . . C
C19 0.8250(4) 0.97055(13) 0.7697(4) 0.0551(8) Uani d . 1 . . C
C20 1.0541(6) 0.90564(14) 0.8701(5) 0.0775(13) Uani d . 1 . . C
Cr2 1.60859(6) 1.354939(16) 0.57794(5) 0.04230(12) Uani d . 1 . . Cr
O1' 0.9512(3) 1.14792(7) 0.8828(2) 0.0511(5) Uani d . 1 . . O
O2' 1.0329(3) 1.18929(8) 1.1560(2) 0.0542(6) Uani d . 1 . . O
O3' 1.1277(3) 1.26486(8) 1.1025(2) 0.0487(6) Uani d . 1 . . O
O4' 1.3039(3) 1.27987(7) 0.8564(2) 0.0429(5) Uani d . 1 . . O
O5' 1.2600(3) 1.14790(7) 0.8884(2) 0.0520(5) Uani d . 1 . . O
O6' 1.4255(3) 1.24179(8) 0.6891(2) 0.0580(6) Uani d . 1 . . O
O7' 1.5448(5) 1.30298(15) 0.3130(3) 0.1052(12) Uani d . 1 . . O
O8' 1.8858(5) 1.41690(12) 0.4903(4) 0.1126(12) Uani d . 1 . . O
O9' 1.9013(4) 1.28491(11) 0.6784(4) 0.0965(10) Uani d . 1 . . O
C1' 1.1203(4) 1.14390(11) 0.9629(3) 0.0477(7) Uani d . 1 . . C
H1' 1.1306 1.1129 1.0105 0.057 Uiso calc R 1 . . H
C2' 1.1513(4) 1.18460(11) 1.0658(3) 0.0431(7) Uani d . 1 . . C
H2' 1.2722 1.1813 1.1195 0.052 Uiso calc R 1 . . H
C3' 1.1381(4) 1.23278(10) 0.9943(3) 0.0381(6) Uani d . 1 . . C
H3' 1.0280 1.2343 0.9257 0.046 Uiso calc R 1 . . H
C4' 1.2954(4) 1.23576(10) 0.9284(3) 0.0409(6) Uani d . 1 . . C
H4' 1.4054 1.2310 0.9955 0.049 Uiso calc R 1 . . H
C5' 1.2694(4) 1.19430(10) 0.8244(3) 0.0438(7) Uani d . 1 . . C
H5' 1.1583 1.1997 0.7590 0.053 Uiso calc R 1 . . H
C6' 1.4218(5) 1.19457(12) 0.7502(4) 0.0617(9) Uani d . 1 . . C
H6'1 1.5331 1.1884 0.8127 0.074 Uiso calc R 1 . . H
H6'2 1.4045 1.1697 0.6812 0.074 Uiso calc R 1 . . H
C7' 1.4466(4) 1.27864(11) 0.7868(3) 0.0454(7) Uani d . 1 . . C
H7' 1.5587 1.2739 0.8517 0.055 Uiso calc R 1 . . H
C8' 0.8934(6) 1.10552(13) 0.8056(4) 0.0684(10) Uani d . 1 . . C
H8'1 0.7780 1.1111 0.7503 0.082 Uiso calc R 1 . . H
H8'2 0.8872 1.0790 0.8657 0.082 Uiso calc R 1 . . H
H8'3 0.9763 1.0980 0.7491 0.082 Uiso calc R 1 . . H
C9' 1.0144(4) 1.24069(12) 1.1795(3) 0.0505(8) Uani d . 1 . . C
C10' 0.8216(5) 1.25339(15) 1.1284(4) 0.0715(11) Uani d . 1 . . C
H10D 0.8033 1.2870 1.1452 0.086 Uiso calc R 1 . . H
H10E 0.7486 1.2341 1.1744 0.086 Uiso calc R 1 . . H
H10F 0.7901 1.2472 1.0330 0.086 Uiso calc R 1 . . H
C11' 1.0828(6) 1.25313(16) 1.3264(4) 0.0787(13) Uani d . 1 . . C
H11D 1.0638 1.2869 1.3405 0.094 Uiso calc R 1 . . H
H11E 1.2077 1.2461 1.3504 0.094 Uiso calc R 1 . . H
H11F 1.0205 1.2343 1.3818 0.094 Uiso calc R 1 . . H
C12' 1.4477(4) 1.32728(11) 0.7201(3) 0.0419(7) Uani d . 1 . . C
C13' 1.5607(4) 1.36428(11) 0.7850(3) 0.0499(8) Uani d . 1 . . C
H13' 1.6365 1.3582 0.8675 0.060 Uiso calc R 1 . . H
C14' 1.5587(5) 1.40987(12) 0.7254(4) 0.0563(9) Uani d . 1 . . C
H14' 1.6332 1.4341 0.7682 0.068 Uiso calc R 1 . . H
C15' 1.4445(5) 1.41908(13) 0.6013(4) 0.0604(9) Uani d . 1 . . C
H15' 1.4446 1.4494 0.5616 0.072 Uiso calc R 1 . . H
C16' 1.3319(5) 1.38361(13) 0.5373(4) 0.0590(9) Uani d . 1 . . C
H16' 1.2551 1.3901 0.4556 0.071 Uiso calc R 1 . . H
C17' 1.3343(4) 1.33727(11) 0.5970(3) 0.0493(8) Uani d . 1 . . C
H17' 1.2593 1.3132 0.5536 0.059 Uiso calc R 1 . . H
C18' 1.5704(5) 1.32322(15) 0.4146(4) 0.0629(9) Uani d . 1 . . C
C19' 1.7769(5) 1.39370(14) 0.5218(4) 0.0676(10) Uani d . 1 . . C
C20' 1.7887(5) 1.31179(12) 0.6397(4) 0.0553(8) Uani d . 1 . . C
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 0.0528(3) 0.0320(2) 0.0498(3) -0.0028(2) 0.0250(2) -0.0050(2)
O1 0.0835(17) 0.0418(13) 0.0582(14) -0.0136(12) 0.0050(13) -0.0038(10)
O2 0.0787(16) 0.0485(13) 0.0594(14) 0.0055(12) 0.0356(12) -0.0088(11)
O3 0.0583(13) 0.0452(13) 0.0586(13) -0.0008(11) 0.0325(10) -0.0072(10)
O4 0.0505(12) 0.0313(10) 0.0494(11) 0.0046(9) 0.0245(9) -0.0025(9)
O5 0.0679(14) 0.0315(11) 0.0514(12) 0.0115(10) 0.0173(11) 0.0037(9)
O6 0.0554(13) 0.0364(11) 0.0715(15) 0.0018(10) 0.0348(11) 0.0002(10)
O7 0.0712(18) 0.086(2) 0.125(3) -0.0340(17) 0.0017(17) -0.0057(19)
O8 0.095(2) 0.112(3) 0.0601(17) -0.0020(18) 0.0070(15) 0.0116(16)
C1 0.071(2) 0.0323(16) 0.0550(19) 0.0089(15) 0.0182(16) -0.0014(13)
C2 0.0571(19) 0.0420(17) 0.0451(16) 0.0135(15) 0.0149(14) -0.0030(13)
C3 0.0439(15) 0.0337(15) 0.0444(15) 0.0046(12) 0.0124(13) -0.0005(12)
C4 0.0427(15) 0.0354(15) 0.0445(16) 0.0084(12) 0.0147(12) 0.0008(12)
C5 0.0468(16) 0.0324(15) 0.0509(17) 0.0078(12) 0.0135(13) 0.0037(12)
C6 0.060(2) 0.0366(17) 0.070(2) 0.0020(15) 0.0298(17) 0.0040(15)
C7 0.0452(16) 0.0417(16) 0.0429(16) 0.0024(13) 0.0182(13) 0.0004(12)
C8 0.126(4) 0.084(3) 0.092(3) -0.047(3) 0.001(3) 0.007(3)
C9 0.0546(19) 0.056(2) 0.0435(17) 0.0055(16) 0.0222(14) -0.0036(14)
C10 0.086(3) 0.076(3) 0.057(2) 0.013(2) 0.022(2) 0.0030(19)
C11 0.059(2) 0.094(3) 0.075(3) 0.012(2) 0.0257(19) -0.017(2)
C12 0.0549(19) 0.0385(16) 0.0479(17) -0.0023(14) 0.0286(14) -0.0021(13)
C13 0.0539(19) 0.067(2) 0.075(2) -0.0226(18) 0.0321(17) -0.020(2)
C14 0.097(3) 0.066(3) 0.121(4) -0.048(3) 0.074(3) -0.051(3)
C15 0.139(4) 0.033(2) 0.140(4) 0.000(2) 0.107(4) 0.006(2)
C16 0.133(4) 0.051(2) 0.075(3) 0.034(2) 0.059(3) 0.018(2)
C17 0.077(2) 0.053(2) 0.0486(18) 0.0190(17) 0.0273(16) 0.0035(14)
C18 0.0525(19) 0.060(2) 0.061(2) -0.0046(17) 0.0094(16) 0.0020(16)
C19 0.056(2) 0.057(2) 0.055(2) -0.0084(16) 0.0167(16) -0.0090(16)
C20 0.101(3) 0.046(2) 0.107(3) 0.021(2) 0.073(3) 0.010(2)
Cr2 0.0476(3) 0.0364(3) 0.0466(3) -0.0006(2) 0.0184(2) 0.0008(2)
O1' 0.0606(13) 0.0389(12) 0.0525(12) -0.0074(10) 0.0083(11) -0.0021(10)
O2' 0.0702(15) 0.0452(13) 0.0535(13) -0.0093(11) 0.0272(11) 0.0017(10)
O3' 0.0652(14) 0.0378(12) 0.0508(12) -0.0122(10) 0.0300(11) -0.0094(9)
O4' 0.0521(12) 0.0329(10) 0.0484(12) -0.0039(9) 0.0209(10) -0.0025(9)
O5' 0.0651(14) 0.0333(11) 0.0638(14) 0.0046(10) 0.0277(11) 0.0021(10)
O6' 0.0860(16) 0.0412(12) 0.0573(14) -0.0037(12) 0.0392(12) -0.0035(10)
O7' 0.105(2) 0.148(3) 0.0644(19) 0.007(2) 0.0212(17) -0.041(2)
O8' 0.106(2) 0.085(2) 0.171(3) -0.0264(19) 0.084(2) 0.021(2)
O9' 0.0684(18) 0.077(2) 0.131(3) 0.0206(16) -0.0115(18) 0.0024(19)
C1' 0.0616(19) 0.0305(15) 0.0531(17) 0.0006(14) 0.0162(15) 0.0047(12)
C2' 0.0511(17) 0.0374(16) 0.0411(16) -0.0040(14) 0.0097(13) 0.0052(12)
C3' 0.0459(16) 0.0328(15) 0.0373(15) -0.0032(12) 0.0124(12) -0.0028(11)
C4' 0.0461(16) 0.0352(15) 0.0429(16) -0.0025(13) 0.0124(13) 0.0000(12)
C5' 0.0560(18) 0.0291(14) 0.0497(17) 0.0021(13) 0.0186(14) -0.0022(12)
C6' 0.089(3) 0.0379(18) 0.069(2) 0.0019(18) 0.044(2) -0.0055(15)
C7' 0.0495(17) 0.0443(17) 0.0450(16) -0.0025(14) 0.0154(13) -0.0025(13)
C8' 0.097(3) 0.049(2) 0.059(2) -0.018(2) 0.014(2) -0.0129(17)
C9' 0.059(2) 0.0485(19) 0.0496(18) -0.0148(15) 0.0233(15) -0.0045(14)
C10' 0.063(2) 0.066(3) 0.091(3) -0.0016(19) 0.028(2) 0.004(2)
C11' 0.101(3) 0.090(3) 0.049(2) -0.033(3) 0.026(2) -0.0159(19)
C12' 0.0436(16) 0.0447(17) 0.0408(15) -0.0017(13) 0.0168(13) -0.0016(12)
C13' 0.0608(18) 0.049(2) 0.0438(16) -0.0032(15) 0.0199(14) -0.0083(13)
C14' 0.067(2) 0.0409(19) 0.068(2) -0.0081(16) 0.0315(18) -0.0158(15)
C15' 0.076(2) 0.0391(18) 0.074(2) 0.0098(17) 0.0337(19) 0.0042(16)
C16' 0.056(2) 0.059(2) 0.062(2) 0.0108(17) 0.0115(17) 0.0097(17)
C17' 0.0435(16) 0.0497(19) 0.0573(19) -0.0035(13) 0.0162(14) -0.0038(14)
C18' 0.061(2) 0.077(3) 0.053(2) 0.0111(19) 0.0177(17) -0.0055(18)
C19' 0.075(3) 0.050(2) 0.085(3) 0.0016(19) 0.034(2) 0.0067(19)
C20' 0.054(2) 0.048(2) 0.063(2) -0.0041(16) 0.0119(16) -0.0061(16)
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 C20 . 1.833(4) ?
Cr1 C18 . 1.849(4) ?
Cr1 C19 . 1.861(4) ?
Cr1 C15 . 2.216(4) ?
Cr1 C14 . 2.232(4) ?
Cr1 C17 . 2.242(3) ?
Cr1 C16 . 2.243(4) ?
Cr1 C13 . 2.246(3) ?
Cr1 C12 . 2.262(3) ?
O1 C1 . 1.401(4) ?
O1 C8 . 1.440(5) ?
O2 C2 . 1.447(4) ?
O2 C9 . 1.461(4) ?
O3 C3 . 1.437(4) ?
O3 C9 . 1.472(4) ?
O4 C7 . 1.445(3) ?
O4 C4 . 1.445(3) ?
O5 C5 . 1.453(3) ?
O5 C1 . 1.467(4) ?
O6 C7 . 1.420(4) ?
O6 C6 . 1.462(4) ?
O7 C18 . 1.161(4) ?
O8 C19 . 1.165(4) ?
O9 O9A . 0.701(8) ?
O9 C20 . 1.249(7) ?
O9A C20 . 1.222(8) ?
C1 C2 . 1.518(5) ?
C2 C3 . 1.533(4) ?
C3 C4 . 1.518(4) ?
C4 C5 . 1.547(4) ?
C5 C6 . 1.531(4) ?
C7 C12 . 1.521(4) ?
C9 C11 . 1.520(5) ?
C9 C10 . 1.523(5) ?
C12 C13 . 1.407(5) ?
C12 C17 . 1.421(5) ?
C13 C14 . 1.446(6) ?
C14 C15 . 1.404(7) ?
C15 C16 . 1.375(7) ?
C16 C17 . 1.419(5) ?
Cr2 C20' . 1.858(4) ?
Cr2 C18' . 1.859(4) ?
Cr2 C19' . 1.874(4) ?
Cr2 C17' . 2.231(3) ?
Cr2 C13' . 2.234(3) ?
Cr2 C12' . 2.235(3) ?
Cr2 C14' . 2.239(3) ?
Cr2 C15' . 2.240(3) ?
Cr2 C16' . 2.250(4) ?
O1' C1' . 1.403(4) ?
O1' C8' . 1.444(4) ?
O2' C2' . 1.433(4) ?
O2' C9' . 1.470(4) ?
O3' C3' . 1.438(3) ?
O3' C9' . 1.459(4) ?
O4' C7' . 1.432(4) ?
O4' C4' . 1.444(3) ?
O5' C1' . 1.449(4) ?
O5' C5' . 1.462(4) ?
O6' C7' . 1.420(4) ?
O6' C6' . 1.463(4) ?
O7' C18' . 1.162(4) ?
O8' C19' . 1.161(5) ?
O9' C20' . 1.160(4) ?
C1' C2' . 1.534(4) ?
C2' C3' . 1.526(4) ?
C3' C4' . 1.510(4) ?
C4' C5' . 1.557(4) ?
C5' C6' . 1.527(4) ?
C7' C12' . 1.522(4) ?
C9' C10' . 1.523(5) ?
C9' C11' . 1.526(5) ?
C12' C17' . 1.409(4) ?
C12' C13' . 1.429(4) ?
C13' C14' . 1.412(5) ?
C14' C15' . 1.415(5) ?
C15' C16' . 1.394(5) ?
C16' C17' . 1.431(5) ?