#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011572.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_2011572
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         'C9 H4 Cl6 O4'
_chemical_formula_sum            'C9 H4 Cl6 O4'
_chemical_formula_weight         388.82
_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
_cell_angle_beta                 101.650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4990(10)
_cell_length_b                   7.924(2)
_cell_length_c                   11.873(2)
_cell_measurement_temperature    173(2)
_cell_volume                     691.0(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.869
_[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               2011572
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
C1 .69443(18) .56656(19) .66518(12) .0136(3) Uani d . 1 . . C
H1 .5763 .5043 .6443 .016 Uiso calc R 1 . . H
C11 .8403(2) .45674(19) .62955(13) .0157(3) Uani d . 1 . . C
O11 .99048(15) .42735(15) .68550(9) .0197(2) Uani d . 1 . . O
O12 .77577(16) .39949(16) .52437(10) .0242(3) Uani d . 1 . . O
H12 .854(3) .356(3) .500(2) .034(6) Uiso d . 1 . . H
C2 .66776(19) .74293(18) .60301(12) .0147(3) Uani d . 1 . . C
H2 .5418 .7502 .5554 .018 Uiso calc R 1 . . H
C21 .8045(2) .78274(19) .52874(14) .0164(3) Uani d . 1 . . C
O21 .96690(15) .75069(17) .55919(11) .0253(3) Uani d . 1 . . O
O22 .73263(16) .85559(18) .43038(10) .0252(3) Uani d . 1 . . O
H22 .815(4) .866(4) .394(2) .055(8) Uiso d . 1 . . H
C3 .6853(2) .86596(19) .70806(13) .0169(3) Uani d . 1 . . C
Cl3 .59753(6) 1.06861(5) .67095(4) .02737(9) Uani d . 1 . . Cl
C4 .8791(2) .8599(2) .77924(13) .0179(3) Uani d . 1 . . C
Cl4 1.03082(6) 1.02032(5) .78540(4) .02851(10) Uani d . 1 . . Cl
C5 .90148(19) .7098(2) .83183(12) .0177(3) Uani d . 1 . . C
Cl5 1.08377(5) .63452(6) .92641(3) .02633(9) Uani d . 1 . . Cl
C6 .7233(2) .61224(19) .79471(13) .0163(3) Uani d . 1 . . C
Cl6 .68870(6) .44331(5) .88242(4) .02736(9) Uani d . 1 . . Cl
C7 .5867(2) .7625(2) .78891(13) .0181(3) Uani d . 1 . . C
Cl71 .35827(5) .70969(5) .72692(3) .02249(9) Uani d . 1 . . Cl
Cl72 .58781(6) .86019(6) .92252(4) .02939(10) Uani d . 1 . . Cl
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 .0126(6) .0134(6) .0160(6) -.0002(5) .0055(5) -.0003(5)
C11 .0181(7) .0121(6) .0189(7) -.0018(5) .0083(6) -.0005(6)
O11 .0187(5) .0206(5) .0202(5) .0040(5) .0049(4) .0004(5)
O12 .0159(5) .0322(7) .0244(6) .0045(5) .0039(5) -.0116(5)
C2 .0140(6) .0144(7) .0166(7) .0002(5) .0048(5) .0006(5)
C21 .0174(7) .0144(6) .0180(7) -.0009(5) .0052(5) .0022(5)
O21 .0151(5) .0350(7) .0268(6) .0003(5) .0068(4) .0113(5)
O22 .0192(5) .0369(7) .0204(6) .0022(5) .0059(5) .0131(5)
C3 .0169(7) .0130(6) .0212(7) .0006(5) .0049(6) -.0010(6)
Cl3 .0289(2) .01399(17) .0380(2) .00485(15) .00408(17) -.00003(16)
C4 .0159(7) .0182(7) .0201(7) -.0022(6) .0046(5) -.0040(6)
Cl4 .02409(19) .02241(18) .0388(2) -.00978(15) .00585(16) -.00508(17)
C5 .0169(7) .0217(7) .0152(6) .0001(6) .0045(5) -.0015(6)
Cl5 .02127(17) .0369(2) .01900(18) .00374(17) -.00037(14) .00260(16)
C6 .0181(7) .0160(7) .0164(6) -.0005(6) .0075(5) .0015(5)
Cl6 .0347(2) .02510(19) .0254(2) -.00138(17) .01352(16) .00918(17)
C7 .0173(7) .0201(7) .0184(7) -.0006(6) .0073(6) -.0042(6)
Cl71 .01438(15) .02752(19) .02752(19) -.00098(14) .00888(13) -.00406(16)
Cl72 .0298(2) .0371(2) .0242(2) -.00039(18) .01248(16) -.01302(18)
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 . 1.523(2) ?
C1 C6 . 1.552(2) ?
C1 C2 . 1.574(2) ?
C1 H1 . 1.0000 ?
C11 O11 . 1.2087(19) ?
C11 O12 . 1.3250(19) ?
O12 H12 . .79(2) ?
C2 C21 . 1.515(2) ?
C2 C3 . 1.568(2) ?
C2 H2 . 1.0000 ?
C21 O21 . 1.2249(19) ?
C21 O22 . 1.3165(19) ?
O22 H22 . .83(3) ?
C3 C4 . 1.527(2) ?
C3 C7 . 1.558(2) ?
C3 Cl3 . 1.7576(16) ?
C4 C5 . 1.338(2) ?
C4 Cl4 . 1.6978(16) ?
C5 C6 . 1.530(2) ?
C5 Cl5 . 1.6928(15) ?
C6 C7 . 1.563(2) ?
C6 Cl6 . 1.7471(16) ?
C7 Cl72 . 1.7635(16) ?
C7 Cl71 . 1.7725(16) ?