#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012128.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_2012128
loop_
_publ_author_name
'Yufit, Dmitrii S.'
'Howard, Judith A.K.'
'Kozhushkov, Sergei I.'
'Kostikov, Rafael R.'
'de Meijere, Armin'
_publ_section_title
;
trans-1,1',1''-Cyclopropane-1,2,3-triyltris(cyclopropanol)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              968
_journal_page_last               969
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H18 O3'
_chemical_formula_sum            'C12 H18 O3'
_chemical_formula_weight         210.26
_chemical_melting_point          129.5(5)
_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                 96.5780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6464(3)
_cell_length_b                   8.4615(2)
_cell_length_c                   10.4323(2)
_cell_measurement_temperature    120.0(2)
_cell_volume                     1108.99(4)
_diffrn_ambient_temperature      120.0(2)
_exptl_crystal_density_diffrn    1.259
_[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 

The following automatic conversions were performed:

'_chemical_melting_point' value '129-130' was changed to '129.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012128
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_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
O1 .84923(7) .45925(10) .06654(9) .01897(19) Uani d . 1 . . O
O2 .70894(8) .31988(10) .21164(8) .0206(2) Uani d . 1 . . O
O3 .75775(7) 1.02880(10) .31831(9) .01879(19) Uani d . 1 . . O
C1 .76243(9) .67846(13) .16650(11) .0135(2) Uani d . 1 . . C
C2 .68786(9) .59524(13) .24978(11) .0141(2) Uani d . 1 . . C
C3 .74427(9) .74430(13) .29710(11) .0139(2) Uani d . 1 . . C
C4 .86449(9) .60215(13) .13911(11) .0149(2) Uani d . 1 . . C
C5 .96650(10) .61334(16) .22856(13) .0208(3) Uani d . 1 . . C
C6 .95383(10) .70138(15) .10029(12) .0191(2) Uani d . 1 . . C
C7 .71554(9) .43754(13) .30985(11) .0153(2) Uani d . 1 . . C
C8 .79725(11) .41681(15) .42510(13) .0224(3) Uani d . 1 . . C
C9 .67936(11) .39635(15) .43774(12) .0214(3) Uani d . 1 . . C
C10 .68713(9) .89786(13) .30778(11) .0148(2) Uani d . 1 . . C
C11 .58054(10) .93183(15) .23469(13) .0212(3) Uani d . 1 . . C
C12 .59075(10) .90901(15) .38025(13) .0216(3) Uani d . 1 . . C
H1O .8107(16) .403(2) .1049(19) .041(5) Uiso d . 1 . . H
H2O .7258(14) .231(2) .2480(18) .037(5) Uiso d . 1 . . H
H3O .7909(17) 1.028(2) .398(2) .050(6) Uiso d . 1 . . H
H1 .7263(11) .7376(17) .0932(14) .014(3) Uiso d . 1 . . H
H2 .6123(12) .6036(17) .2184(14) .017(4) Uiso d . 1 . . H
H3 .8033(12) .7290(18) .3652(14) .019(4) Uiso d . 1 . . H
H51 .9672(12) .6761(19) .3075(16) .025(4) Uiso d . 1 . . H
H52 1.0128(14) .519(2) .2335(17) .030(4) Uiso d . 1 . . H
H61 .9916(12) .6614(18) .0339(15) .021(4) Uiso d . 1 . . H
H62 .9447(12) .8155(19) .1030(15) .021(4) Uiso d . 1 . . H
H81 .8405(13) .322(2) .4267(15) .027(4) Uiso d . 1 . . H
H82 .8334(14) .509(2) .4654(16) .029(4) Uiso d . 1 . . H
H91 .6547(12) .288(2) .4510(15) .024(4) Uiso d . 1 . . H
H92 .6434(13) .478(2) .4803(16) .029(4) Uiso d . 1 . . H
H111 .5435(13) .848(2) .1792(16) .027(4) Uiso d . 1 . . H
H112 .5685(13) 1.0399(19) .2041(16) .024(4) Uiso d . 1 . . H
H121 .5853(13) 1.003(2) .4353(16) .029(4) Uiso d . 1 . . H
H122 .5631(13) .809(2) .4128(16) .031(4) 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
O1 .0249(4) .0132(4) .0200(4) .0005(3) .0076(3) -.0031(3)
O2 .0334(5) .0102(4) .0185(4) -.0005(3) .0048(4) -.0013(3)
O3 .0247(5) .0112(4) .0210(4) -.0015(3) .0047(4) .0007(3)
C1 .0160(5) .0120(5) .0127(5) .0014(4) .0027(4) .0009(4)
C2 .0149(5) .0114(5) .0162(5) .0001(4) .0025(4) .0003(4)
C3 .0157(5) .0109(5) .0155(5) .0010(4) .0034(4) -.0003(4)
C4 .0177(5) .0123(5) .0150(5) .0017(4) .0036(4) -.0007(4)
C5 .0183(6) .0238(6) .0203(6) .0040(5) .0019(4) -.0001(5)
C6 .0182(6) .0184(6) .0216(6) -.0003(4) .0060(4) .0001(5)
C7 .0192(5) .0112(5) .0161(5) .0000(4) .0040(4) -.0004(4)
C8 .0260(6) .0156(5) .0242(6) .0011(5) -.0035(5) .0038(5)
C9 .0296(7) .0170(5) .0186(6) .0010(5) .0074(5) .0028(5)
C10 .0173(5) .0116(5) .0161(5) .0016(4) .0046(4) .0002(4)
C11 .0192(6) .0201(6) .0244(6) .0066(5) .0031(5) .0031(5)
C12 .0223(6) .0209(6) .0233(6) .0045(5) .0101(5) .0012(5)
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
O1 C4 . 1.4280(10) yes
O2 C7 . 1.4240(10) yes
O3 C10 . 1.4190(10) yes
C1 C4 . 1.500(2) yes
C1 C3 . 1.514(2) yes
C1 C2 . 1.526(2) yes
C2 C7 . 1.499(2) yes
C2 C3 . 1.504(2) yes
C3 C10 . 1.497(2) yes
C4 C6 . 1.500(2) yes
C4 C5 . 1.506(2) yes
C5 C6 . 1.524(2) yes
C7 C9 . 1.500(2) yes
C7 C8 . 1.503(2) yes
C8 C9 . 1.522(2) yes
C10 C11 . 1.499(2) yes
C10 C12 . 1.509(2) yes
C11 C12 . 1.522(2) yes
O1 H1O . .82(2) ?
O2 H2O . .86(2) ?
O3 H3O . .89(2) ?
C1 H1 . .980(10) ?
C2 H2 . .98(2) ?
C3 H3 . .98(2) ?
C5 H51 . .98(2) ?
C5 H52 . .99(2) ?
C6 H61 . .95(2) ?
C6 H62 . .97(2) ?
C8 H81 . .97(2) ?
C8 H82 . .98(2) ?
C9 H91 . .98(2) ?
C9 H92 . .96(2) ?
C11 H111 . 1.00(2) ?
C11 H112 . .98(2) ?
C12 H121 . .99(2) ?
C12 H122 . .99(2) ?