#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008504.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_2008504
loop_
_publ_author_name
'Umehara, Misao'
'Hosomi, Hiroyuki'
'Ohba, Shigeru'
_publ_section_title
;
cis-4,4-Dimethyltricyclo[6.3.0.0^1,7^]undecane-2,6-dione
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C13 H18 O2'
_chemical_formula_sum            'C13 H18 O2'
_chemical_formula_weight         206.29
_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                90.00000
_cell_angle_beta                 117.150(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.337(2)
_cell_length_b                   9.960(2)
_cell_length_c                   11.423(2)
_cell_measurement_temperature    297
_cell_volume                     1147.7(4)
_exptl_crystal_density_diffrn    1.194
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 15 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2008504
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
-x+1/2,+y+1/2,-z
+x+1/2,-y+1/2,+z
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 .111(2) .086(2) .0470(10) -.0170(10) .0090(10) -.0050(10)
O2 .097(2) .100(2) .089(2) .0180(10) .0680(10) .0220(10)
C3 .065(2) .064(2) .040(2) -.022(2) .0180(10) .001(2)
C4 .074(2) .056(2) .051(2) -.011(2) .034(2) -.010(2)
C5 .052(2) .055(2) .051(2) -.0070(10) .0250(10) .0000(10)
C6 .052(2) .065(2) .047(2) .001(2) .0220(10) .005(2)
C7 .058(2) .070(2) .0460(10) -.002(2) .0300(10) -.002(2)
C8 .050(2) .063(2) .056(2) .008(2) .0270(10) .000(2)
C9 .048(2) .054(2) .054(2) .0010(10) .0210(10) -.0010(10)
C10 .071(2) .062(2) .074(2) -.004(2) .033(2) -.001(2)
C11 .081(2) .068(2) .095(3) .018(2) .046(2) .025(2)
C12 .050(2) .086(2) .070(2) .003(2) .0200(10) .019(2)
C13 .0400(10) .060(2) .045(2) -.0050(10) .0140(10) .003(2)
C14 .072(2) .074(2) .068(2) -.028(2) .025(2) -.001(2)
C15 .086(2) .058(2) .082(2) .005(2) .047(2) .005(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_thermal_displace_type
_atom_site_occupancy
O1 -.1042(2) .7161(2) .4954(2) .0970(10) Uani 1.000
O2 -.0770(2) .7297(2) .9423(2) .1030(10) Uani 1.000
C3 -.0234(3) .7354(3) .6094(3) .0650(10) Uani 1.000
C4 .0825(3) .6323(3) .6806(3) .0750(10) Uani 1.000
C5 .0698(3) .5514(3) .7896(3) .0620(10) Uani 1.000
C6 .0988(3) .6394(3) .9107(3) .0610(10) Uani 1.000
C7 -.0040(3) .7438(3) .8913(2) .0680(10) Uani 1.000
C8 -.0194(3) .8646(3) .8126(3) .0660(10) Uani 1.000
C9 .0881(3) .9260(3) .7859(3) .0620(10) Uani 1.000
C10 .0805(3) 1.0749(3) .7648(3) .082(2) Uani 1.000
C11 -.0622(3) 1.1045(3) .6664(3) .087(2) Uani 1.000
C12 -.1157(3) .9752(3) .5867(3) .072(2) Uani 1.000
C13 -.0291(2) .8622(3) .6732(2) .0550(10) Uani 1.000
C14 -.0695(3) .4896(3) .7354(3) .084(2) Uani 1.000
C15 .1736(3) .4391(3) .8353(3) .088(2) Uani 1.000
H4A .08310 .57010 .61670 .07 Uiso 1.000
H4B .16580 .67880 .72050 .07 Uiso 1.000
H6A .10880 .58220 .98240 .07 Uiso 1.000
H6B .18080 .68570 .93410 .07 Uiso 1.000
H8 -.07450 .93210 .82280 .07 Uiso 1.000
H9 .17260 .88170 .82160 .07 Uiso 1.000
H10A .10430 1.12130 .84610 .07 Uiso 1.000
H10B .13890 1.10260 .72940 .07 Uiso 1.000
H11A -.11290 1.12550 .71210 .07 Uiso 1.000
H11B -.06830 1.17810 .60960 .07 Uiso 1.000
H12A -.20700 .96010 .56510 .07 Uiso 1.000
H12B -.10740 .97950 .50680 .07 Uiso 1.000
H14A -.07920 .43980 .80250 .10 Uiso 1.000
H14B -.13440 .56000 .70370 .10 Uiso 1.000
H14C -.08330 .43070 .66370 .10 Uiso 1.000
H15A .16390 .38930 .90230 .10 Uiso 1.000
H15B .15980 .38120 .76290 .10 Uiso 1.000
H15C .26100 .47690 .87020 .10 Uiso 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 C3 . . 1.218(4) yes
O2 C7 . . 1.218(4) yes
C3 C4 . . 1.505(5) yes
C3 C13 . . 1.474(5) yes
C4 C5 . . 1.544(5) yes
C5 C6 . . 1.541(5) yes
C5 C14 . . 1.537(5) yes
C5 C15 . . 1.532(5) yes
C6 C7 . . 1.501(5) yes
C7 C8 . . 1.464(5) yes
C8 C9 . . 1.514(5) yes
C8 C13 . . 1.545(4) yes
C9 C10 . . 1.499(5) yes
C9 C13 . . 1.505(4) yes
C10 C11 . . 1.519(5) yes
C11 C12 . . 1.533(5) yes
C12 C13 . . 1.524(4) yes
C4 H4A . . .960 no
C4 H4B . . .960 no
C6 H6A . . .961 no
C6 H6B . . .960 no
C8 H8 . . .960 no
C9 H9 . . .960 no
C10 H10A . . .959 no
C10 H10B . . .960 no
C11 H11A . . .959 no
C11 H11B . . .960 no
C12 H12A . . .960 no
C12 H12B . . .960 no
C14 H14A . . .960 no
C14 H14B . . .960 no
C14 H14C . . .960 no
C15 H15A . . .960 no
C15 H15B . . .961 no
C15 H15C . . .960 no