#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012506.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_2012506
loop_
_publ_author_name
'Ziyat, Hossni'
'Ait Itto, My Youssef'
'Ait Ali, Mustapha'
'Karim, Abdellah'
'Riahi, Abdelkhalek'
'Daran, Jean-Claude'
_publ_section_title
;
Stereochemistry of two new polyfunctionalized gem-dihalocyclopropanes
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o90
_journal_page_last               o93
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C11 H16 Cl2 O3'
_chemical_formula_structural     'C11 H16 Cl2 O3'
_chemical_formula_sum            'C11 H16 Cl2 O3'
_chemical_formula_weight         267.14
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2419(5)
_cell_length_b                   9.7619(8)
_cell_length_c                   17.7469(16)
_cell_measurement_temperature    180(2)
_cell_volume                     1254.61(18)
_exptl_crystal_density_diffrn    1.414
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
Cl1 .35355(6) .88785(5) .40672(3) .03284(12) Uani d . 1 . . Cl
Cl2 .29567(7) .85649(5) .24692(3) .04162(14) Uani d . 1 . . Cl
O1 .75687(18) .50736(11) .43588(7) .0284(3) Uani d . 1 . . O
O2 1.02114(19) .46852(12) .37546(8) .0309(3) Uani d . 1 . . O
H2 1.0003 .3893 .3883 .046 Uiso calc R 1 . . H
O3 .9563(2) 1.20229(11) .39783(7) .0312(3) Uani d . 1 . . O
C1 .7519(2) .78833(14) .38088(9) .0193(3) Uani d . 1 . . C
H1 .6851 .7735 .4282 .023 Uiso calc R 1 . . H
C2 .6208(2) .75365(15) .31616(9) .0209(3) Uani d . 1 . . C
C3 .4663(3) .65102(17) .33088(9) .0253(4) Uani d . 1 . . C
H3A .4289 .5920 .2896 .030 Uiso calc R 1 . . H
H3B .4601 .6092 .3804 .030 Uiso calc R 1 . . H
C4 .4233(3) .79866(17) .32490(9) .0244(4) Uani d . 1 . . C
C11 .8099(2) .94040(15) .37805(9) .0205(3) Uani d . 1 . . C
H11A .9147 .9503 .3444 .025 Uiso calc R 1 . . H
H11B .7090 .9943 .3577 .025 Uiso calc R 1 . . H
C12 .8612(3) .99546(16) .45525(9) .0230(3) Uani d . 1 . . C
H12A .7561 .9843 .4886 .028 Uiso calc R 1 . . H
H12B .9614 .9405 .4753 .028 Uiso calc R 1 . . H
C13 .9190(2) 1.14322(16) .45630(9) .0215(3) Uani d . 1 . . C
C14 .9290(3) 1.21279(17) .53099(10) .0289(4) Uani d . 1 . . C
H14A .9508 1.3089 .5237 .043 Uiso calc R 1 . . H
H14B 1.0281 1.1741 .5600 .043 Uiso calc R 1 . . H
H14C .8146 1.2001 .5574 .043 Uiso calc R 1 . . H
C16 .9230(3) .69706(15) .38193(10) .0250(4) Uani d . 1 . . C
H16A .9818 .7018 .3329 .030 Uiso calc R 1 . . H
H16B 1.0094 .7336 .4185 .030 Uiso calc R 1 . . H
C17 .8874(2) .54926(15) .40043(9) .0211(3) Uani d . 1 . . C
C21 .7050(3) .7567(2) .23829(10) .0353(4) Uani d . 1 . . C
H21A .8064 .6934 .2361 .053 Uiso calc R 1 . . H
H21B .7488 .8474 .2275 .053 Uiso calc R 1 . . H
H21C .6135 .7312 .2018 .053 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
Cl1 .0219(2) .0366(2) .0401(2) .00046(18) .00227(18) -.01009(19)
Cl2 .0409(3) .0428(3) .0411(3) -.0065(2) -.0194(2) .0139(2)
O1 .0276(8) .0197(5) .0379(7) -.0034(5) .0046(5) .0052(5)
O2 .0324(8) .0154(5) .0450(7) .0020(5) .0078(6) .0020(5)
O3 .0442(8) .0163(5) .0332(7) -.0041(5) .0025(6) .0000(5)
C1 .0196(9) .0158(7) .0224(7) -.0032(6) .0010(6) .0018(6)
C2 .0238(10) .0154(7) .0234(8) -.0038(6) .0006(7) -.0003(6)
C3 .0281(11) .0215(8) .0262(8) -.0074(7) -.0027(7) .0003(7)
C4 .0251(10) .0238(8) .0244(8) -.0043(7) -.0042(7) .0009(6)
C11 .0211(9) .0143(6) .0259(7) -.0018(6) -.0008(7) .0009(6)
C12 .0257(10) .0172(7) .0260(8) -.0018(7) .0005(7) .0011(6)
C13 .0167(9) .0188(8) .0292(8) .0034(6) -.0009(6) -.0007(6)
C14 .0299(10) .0227(8) .0341(9) .0020(7) -.0046(8) -.0053(7)
C16 .0204(9) .0157(7) .0389(9) -.0027(7) .0021(7) .0030(7)
C17 .0235(10) .0151(7) .0246(8) -.0017(6) -.0060(7) -.0004(6)
C21 .0426(12) .0364(9) .0270(9) -.0079(8) .0089(9) -.0041(7)
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
Cl1 C4 . 1.7668(17) yes
Cl2 C4 . 1.7572(17) yes
O1 C17 . 1.207(2) yes
O2 C17 . 1.325(2) yes
O2 H2 . .8200 ?
O3 C13 . 1.2175(19) yes
C1 C16 . 1.526(2) no
C1 C2 . 1.528(2) yes
C1 C11 . 1.5436(19) no
C1 H1 . .9800 ?
C2 C4 . 1.505(3) yes
C2 C21 . 1.511(2) yes
C2 C3 . 1.524(2) yes
C3 C4 . 1.478(2) yes
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C11 C12 . 1.518(2) no
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.502(2) no
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C14 . 1.491(2) no
C14 H14A . .9600 ?
C14 H14B . .9600 ?
C14 H14C . .9600 ?
C16 C17 . 1.502(2) no
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?