#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011574.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_2011574
loop_
_publ_author_name
'Bolte, Michael'
'Degen, Alexander'
'Egert, Ernst'
_publ_section_title
;
Diels-Alder adducts of maleic anhydride and dienes:
new compounds by crystallization
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1338
_journal_page_last               1342
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C11 H8 Cl6 O4 , H2 O'
_chemical_formula_sum            'C11 H10 Cl6 O5'
_chemical_formula_weight         434.89
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.53(2)
_cell_angle_beta                 94.00(2)
_cell_angle_gamma                95.06(2)
_cell_formula_units_Z            2
_cell_length_a                   8.616(3)
_cell_length_b                   9.281(2)
_cell_length_c                   10.460(4)
_cell_measurement_temperature    173(2)
_cell_volume                     816.0(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.770
_[local]_cod_chemical_formula_sum_orig 'C11 H8 Cl6 O4 , H2 O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2011574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 .7769(6) .6312(5) .6060(5) .0200(12) Uani d . 1 . . C
H1 .7816 .5234 .5745 .024 Uiso calc R 1 . . H
C11 .8086(6) .7067(6) .4925(5) .0226(13) Uani d . 1 . . C
O11 .9144(4) .8017(4) .4920(4) .0329(10) Uani d . 1 . . O
O12 .7029(4) .6499(4) .3930(3) .0247(9) Uani d . 1 . . O
C12 .7169(7) .7031(6) .2712(6) .0393(16) Uani d . 1 . . C
H12A .6750 .6237 .1970 .047 Uiso calc R 1 . . H
H12B .8287 .7289 .2610 .047 Uiso calc R 1 . . H
C13 .6282(6) .8380(6) .2681(6) .0333(15) Uani d . 1 . . C
H13A .6398 .8710 .1852 .050 Uiso calc R 1 . . H
H13B .6707 .9173 .3405 .050 Uiso calc R 1 . . H
H13C .5171 .8122 .2766 .050 Uiso calc R 1 . . H
C2 .6151(6) .6492(5) .6608(5) .0195(12) Uani d . 1 . . C
H2 .5517 .5511 .6465 .023 Uiso calc R 1 . . H
C21 .5231(6) .7582(6) .6025(5) .0217(13) Uani d . 1 . . C
O21 .5761(4) .8813(4) .5974(4) .0286(9) Uani d . 1 . . O
O22 .3798(4) .7006(4) .5563(4) .0297(10) Uani d . 1 . . O
H22 .321(8) .765(7) .514(7) .07(2) Uiso d . 1 . . H
C3 .6633(6) .7046(6) .8105(5) .0238(13) Uani d . 1 . . C
Cl3 .50826(17) .68412(17) .90810(14) .0354(4) Uani d . 1 . . Cl
C4 .7522(6) .8567(6) .8313(5) .0231(13) Uani d . 1 . . C
Cl4 .68432(18) 1.01342(15) .90645(15) .0387(4) Uani d . 1 . . Cl
C5 .8900(6) .8423(6) .7829(5) .0250(13) Uani d . 1 . . C
Cl5 1.03712(18) .97470(16) .78113(16) .0413(4) Uani d . 1 . . Cl
C6 .8944(6) .6787(6) .7277(5) .0226(13) Uani d . 1 . . C
Cl6 1.08154(16) .62094(17) .70714(15) .0377(4) Uani d . 1 . . Cl
C7 .8036(6) .6148(6) .8307(5) .0255(13) Uani d . 1 . . C
Cl71 .89901(17) .66000(16) .98949(14) .0346(4) Uani d . 1 . . Cl
Cl72 .75705(18) .42083(15) .79200(15) .0351(4) Uani d . 1 . . Cl
O1W 1.2286(6) .8679(5) .4347(5) .0345(11) Uani d . 1 . . O
H1W 1.125(8) .884(7) .452(7) .07(3) Uiso d . 1 . . H
H2W 1.267(7) .941(7) .431(6) .04(2) 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
C1 .014(3) .024(3) .020(3) .003(2) .004(2) -.001(2)
C11 .022(3) .026(3) .022(3) .011(3) .003(3) .006(3)
O11 .020(2) .042(2) .037(3) -.006(2) .0017(19) .014(2)
O12 .024(2) .031(2) .019(2) -.0013(17) .0002(17) .0045(17)
C12 .044(4) .043(4) .029(4) -.002(3) .004(3) .006(3)
C13 .021(3) .045(4) .032(4) .002(3) .001(3) .005(3)
C2 .009(3) .022(3) .025(3) -.001(2) -.002(2) .002(2)
C21 .025(3) .027(3) .012(3) .002(3) .003(2) -.001(2)
O21 .020(2) .022(2) .044(3) .0001(17) -.0060(19) .0114(18)
O22 .015(2) .027(2) .046(3) -.0007(18) -.0080(19) .0076(19)
C3 .015(3) .029(3) .027(3) .005(2) .008(3) .000(3)
Cl3 .0259(9) .0499(9) .0311(9) .0034(7) .0086(7) .0078(7)
C4 .021(3) .026(3) .022(3) .010(3) .000(3) .000(2)
Cl4 .0431(10) .0302(8) .0392(10) .0161(7) -.0023(8) -.0063(7)
C5 .023(3) .024(3) .025(3) -.002(3) -.005(3) .003(2)
Cl5 .0269(9) .0368(9) .0552(11) -.0123(7) -.0058(8) .0069(8)
C6 .011(3) .028(3) .029(3) .007(2) .003(2) .003(3)
Cl6 .0191(8) .0492(10) .0444(10) .0150(7) -.0003(7) .0036(8)
C7 .023(3) .026(3) .025(3) .006(3) -.008(3) .000(2)
Cl71 .0383(10) .0380(9) .0262(9) .0109(7) -.0096(7) .0045(7)
Cl72 .0451(10) .0217(7) .0381(9) .0055(7) -.0064(7) .0072(7)
O1W .021(3) .027(3) .057(3) .004(2) .000(2) .013(2)
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
C1 C11 . 1.513(7) ?
C1 C6 . 1.542(7) ?
C1 C2 . 1.555(7) ?
C1 H1 . 1.0000 ?
C11 O11 . 1.212(6) ?
C11 O12 . 1.332(6) ?
O12 C12 . 1.457(6) ?
C12 C13 . 1.528(8) ?
C12 H12A . .9900 ?
C12 H12B . .9900 ?
C13 H13A . .9800 ?
C13 H13B . .9800 ?
C13 H13C . .9800 ?
C2 C21 . 1.524(7) ?
C2 C3 . 1.571(7) ?
C2 H2 . 1.0000 ?
C21 O21 . 1.204(6) ?
C21 O22 . 1.323(6) ?
O22 H22 . .96(7) ?
C3 C4 . 1.517(7) ?
C3 C7 . 1.551(7) ?
C3 Cl3 . 1.754(5) ?
C4 C5 . 1.331(7) ?
C4 Cl4 . 1.695(5) ?
C5 C6 . 1.528(7) ?
C5 Cl5 . 1.689(5) ?
C6 C7 . 1.547(7) ?
C6 Cl6 . 1.758(5) ?
C7 Cl71 . 1.762(5) ?
C7 Cl72 . 1.775(5) ?
O1W H1W . .94(7) ?
O1W H2W . .74(6) ?