#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/16/2011608.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_2011608
loop_
_publ_author_name
'Coquerel, Yoann'
'Blanc, Aurélien'
'Deprés, Jean-Pierre'
'Greene, Andrew E.'
'Averbuch, Marie-Thérèse'
'Philouze, Christian'
'Durif, André'
_publ_section_title
;
(1R,2S,3S,6R,9S)-5,5,10,10-Tetrachloro-2-methyltricyclo[7,2,0,0^3,6^]
undec-7-ene-4,11-dione
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1480
_journal_page_last               1481
_journal_paper_doi               10.1107/S0108270100012361
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 H10 Cl4 O2'
_chemical_formula_sum            'C12 H10 Cl4 O2'
_chemical_formula_weight         328.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.80(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.320(8)
_cell_length_b                   12.390(4)
_cell_length_c                   11.219(2)
_cell_measurement_temperature    293
_cell_volume                     1380.0(10)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.578
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011608
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2-x,1/2+y,  -z'
'  -x,  -y,  -z'
'1/2+x,1/2-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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Cl1 .34437(5) -.03290(3) .23420(5) .06390(10) Uani d ? . 1.000
Cl2 .08634(4) -.10110(4) .07649(4) .06370(10) Uani d ? . 1.000
Cl3 .40776(5) -.70156(4) .27110(5) .07560(10) Uani d ? . 1.000
Cl4 .14139(6) -.67599(4) .10548(5) .07990(10) Uani d ? . 1.000
O1 .10300(10) -.13495(9) .36720(10) .0619(3) Uani d ? . 1.000
O2 .14240(10) -.62212(9) .38940(10) .0613(3) Uani d ? . 1.000
C1 .28760(10) -.47230(10) .34530(10) .0384(3) Uani d ? . 1.000
C2 .20570(10) -.37470(10) .36470(10) .0403(3) Uani d ? . 1.000
C3 .27150(10) -.27160(10) .33580(10) .0369(3) Uani d ? . 1.000
C4 .18410(10) -.17010(10) .31980(10) .0420(3) Uani d ? . 1.000
C5 .22270(10) -.13780(10) .20130(10) .0424(3) Uani d ? . 1.000
C6 .28660(10) -.25210(10) .20130(10) .0393(3) Uani d ? . 1.000
C7 .2116(2) -.32730(10) .10270(10) .0516(4) Uani d ? . 1.000
C8 .2200(2) -.43420(10) .10890(10) .0522(4) Uani d ? . 1.000
C9 .30680(10) -.49630(10) .21410(10) .0399(3) Uani d ? . 1.000
C10 .26610(10) -.61550(10) .22640(10) .0463(4) Uani d ? . 1.000
C11 .21830(10) -.58200(10) .33940(10) .0428(3) Uani d ? . 1.000
C12 .1891(2) -.37310(10) .4957(2) .0693(5) Uani d ? . 1.000
H1 .3680(10) -.4720(10) .4040(10) .045(4) Uiso d ? . 1.000
H2 .121(2) -.3830(10) .314(2) .048(4) Uiso d ? . 1.000
H3 .350(2) -.2580(10) .3940(10) .050(4) Uiso d ? . 1.000
H4 .3810(10) -.2490(10) .1930(10) .051(4) Uiso d ? . 1.000
H5 .165(2) -.2970(10) .031(2) .060(5) Uiso d ? . 1.000
H6 .178(2) -.4770(10) .043(2) .062(5) Uiso d ? . 1.000
H7 .404(2) -.4890(10) .2100(10) .049(4) Uiso d ? . 1.000
H8 .147(2) -.441(2) .511(2) .084(6) Uiso d ? . 1.000
H9 .272(2) -.374(2) .550(2) .098(8) Uiso d ? . 1.000
H10 .145(2) -.308(2) .504(2) .083(6) Uiso d ? . 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . . 1.189(2) no
O2 C11 . . 1.189(2) no
C1 C2 . . 1.525(2) no
C1 C9 . . 1.566(2) no
C1 C11 . . 1.530(2) no
C2 C3 . . 1.523(2) no
C2 C12 . . 1.526(2) no
C3 C4 . . 1.530(2) no
C3 C6 . . 1.577(2) no
C4 C5 . . 1.541(2) no
C5 C6 . . 1.562(2) no
C6 C7 . . 1.492(2) no
C7 C8 . . 1.328(2) no
C8 C9 . . 1.487(2) no
C9 C10 . . 1.552(2) no
C10 C11 . . 1.538(2) no
C1 H1 . . .91(5) no
C2 H2 . . .91(5) no
C6 H4 . . 1.00(4) no
C3 H3 . . .91(4) no
C7 H5 . . .90(5) no
C8 H6 . . .91(4) no
C9 H7 . . 1.02(5) no
C12 H8 . . .99(3) no
C12 H9 . . .90(5) no
C12 H10 . . .95(3) no
_cod_duplicate_entry 2000072
