#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004857.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_2004857
_publ_section_title
;
Chiral \a-Hydroxy Acids: Racemic 2-Hydroxy-2,3,3-trimethylbutanoic Acid and
2-Hydroxy-2-trimethylsilylpropanoic Acid
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1282
_journal_page_last               1285
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H14 O3 Si'
_chemical_formula_sum            'C6 H14 O3 Si'
_chemical_formula_weight         162.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.141(3)
_cell_length_b                   13.741(3)
_cell_length_c                   11.551(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1928.9(7)
_exptl_crystal_density_diffrn    1.118
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2004857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si3 1 .05596(9) .61716(9) .24884(9) .0525(3)
Si3' 1 .41369(11) .06744(9) .22692(13) .0660(4)
O1 1 .3110(2) .7365(2) .2643(2) .0618(8)
O2 1 .1502(2) .7739(3) .1150(3) .0669(9)
H2 1 .188(5) .771(4) .074(5) .092(18)
O3 1 .2256(2) .7029(2) .4337(2) .0472(6)
H3 1 .289(3) .713(3) .443(4) .047(11)
O1' 1 .5460(2) .2677(3) .4319(2) .0701(9)
O2' 1 .3938(3) .2080(2) .4454(3) .0691(9)
H2' 1 .433(4) .221(3) .531(5) .078(14)
O3' 1 .4678(2) .2527(2) .1849(2) .0498(6)
H3' 1 .535(3) .249(3) .229(4) .043(10)
C1 1 .2130(3) .7471(2) .2284(3) .0418(7)
C2 1 .1497(3) .7287(2) .3107(3) .0381(7)
C4 1 -.0691(4) .6505(6) .1109(4) .104(2)
H4A 1 -.0494(9) .6709(10) .048(3) .156
H4B 1 -0.1053(16) .699(2) .1321(9) .156
H4C 1 -0.1133(19) .598(2) .0854(12) .156
C5 1 .1371(5) .5233(4) .2050(6) .094(2)
H5A 1 .1555(8) .5464(9) .141(2) .141
H5B 1 .0956(15) .468(2) .1794(10) .141
H5C 1 .200(2) .5094(6) .273(2) .141
C6 1 .0160(4) .5752(4) .3779(4) .0758(14)
H6A 1 .0782(19) .5587(7) .446(2) .114
H6B 1 -.0291(14) .5216(17) .3520(8) .114
H6C 1 -.0209(12) .6242(15) .3998(8) .114
C7 1 .0863(4) .8198(3) .3192(4) .0698(13)
H7A 1 .0455(13) .8067(5) .3732(16) .105
H7B 1 .0345(16) .8379(7) .235(3) .105
H7C 1 .1382(15) .8735(16) .3547(11) .105
C1' 1 .4572(3) .2323(3) .3840(3) .0453(8)
C2' 1 .4051(3) .2055(2) .2479(3) .0391(7)
C4' 1 .3711(10) .0454(5) .0572(6) .172(5)
H4'A 1 .298(4) .0639(11) .016(2) .259
H4'B 1 .3787(10) -.021(4) .0432(10) .259
H4'C 1 .415(3) .082(2) .0266(19) .259
C5' 1 .3218(6) .0020(4) .2895(7) .121(3)
H5'A 1 .251(3) .0209(10) .247(2) .182
H5'B 1 .3417(10) .0162(8) .372(4) .182
H5'C 1 .3276(6) -.063(3) .2801(8) .182
C6' 1 .5583(6) .0315(5) .3102(8) .146(4)
H6'A 1 .5776(13) .0422(8) .391(5) .218
H6'B 1 .600(3) .066(2) .2821(19) .218
H6'C 1 .5659(8) -.031(4) .2977(11) .218
C7' 1 .2886(3) .2453(4) .1883(4) .0655(11)
H7'A 1 .2574(10) .2269(6) .101(3) .098
H7'B 1 .2903(3) .315(2) .1951(4) .098
H7'C 1 .2441(13) .2188(8) .2308(12) .098