#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008505.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_2008505
loop_
_publ_author_name
'Umehara, Misao'
'Hosomi, Hiroyuki'
'Ohba, Shigeru'
_publ_section_title
;
3-Bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (I),
5-bromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (II),
3,5-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (III), and
1,7-dibromo-4-methylbicyclo[6.3.0]undecane-2,6-dione, (IV)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H17 Br1 O2'
_chemical_formula_sum            'C12 H17 Br O2'
_chemical_formula_weight         273.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.994(2)
_cell_length_b                   6.718(2)
_cell_length_c                   16.824(2)
_cell_measurement_temperature    297
_cell_volume                     1212.7(5)
_exptl_crystal_density_diffrn    1.496
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C12 H17 Br1 O2'
_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 

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               2008505
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
-x+1/2,+y+1/2,-z+1/2
+x+1/2,-y+1/2,+z+1/2
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
Br1 .0673(4) .0905(5) .0784(4) .0287(3) .0283(3) -.0035(4)
O2 .072(2) .113(3) .070(2) .020(2) .037(2) .014(2)
O3 .065(2) .066(2) .061(2) -.019(2) .023(2) .006(2)
C4 .048(3) .060(3) .035(3) .009(2) .019(2) .005(2)
C5 .050(3) .061(3) .032(2) -.007(2) .009(2) -.003(2)
C6 .075(3) .054(3) .047(3) -.003(3) .020(3) -.005(3)
C7 .072(4) .052(3) .057(3) .009(3) .026(3) .000(3)
C8 .066(3) .055(3) .058(3) .015(3) .020(3) .015(3)
C9 .040(2) .073(4) .044(3) -.001(2) .011(2) .007(3)
C10 .049(3) .105(5) .053(3) .000(3) .006(2) .017(3)
C11 .083(4) .113(5) .044(3) -.035(4) .004(3) .006(4)
C12 .071(4) .084(4) .053(3) -.012(4) .009(3) -.011(3)
C13 .042(2) .057(3) .040(3) -.008(2) .013(2) -.003(2)
C14 .049(3) .044(3) .043(3) -.005(2) .019(2) -.010(2)
C15 .062(4) .102(5) .058(4) -.015(4) .005(3) -.001(4)
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
Br1 .73790(5) .31480(10) .65150(4) .0817(3) Uani 1.000
O2 1.1213(3) -.1893(6) .5871(2) .085(2) Uani 1.000
O3 1.0545(3) .2850(5) .6473(2) .0650(10) Uani 1.000
C4 .8539(4) .1437(7) .6073(3) .048(2) Uani 1.000
C5 .8074(4) -.0707(8) .5975(3) .050(2) Uani 1.000
C6 .9010(5) -.1994(8) .5653(3) .062(2) Uani 1.000
C7 1.0315(5) -.2173(7) .6166(3) .062(2) Uani 1.000
C8 1.0491(5) -.2653(8) .7065(3) .059(2) Uani 1.000
C9 1.0921(4) -.0847(8) .7588(3) .053(2) Uani 1.000
C10 1.1238(5) -.1250(10) .8505(3) .068(2) Uani 1.000
C11 1.1036(6) .0710(10) .8912(3) .081(3) Uani 1.000
C12 1.0543(5) .2188(9) .8224(3) .073(2) Uani 1.000
C13 .9986(4) .0856(7) .7501(3) .048(2) Uani 1.000
C14 .9772(4) .1825(7) .6678(3) .049(2) Uani 1.000
C15 .6821(5) -.0850(10) .5380(3) .076(3) Uani 1.000
H4 .85870 .18480 .55350 .050(10) Uiso 1.000
H5 .80290 -.11920 .65050 .030(10) Uiso 1.000
H6A .90740 -.14270 .51400 .060(10) Uiso 1.000
H6B .86650 -.33090 .55620 .07(2) Uiso 1.000
H8A .97250 -.31100 .71870 .060(10) Uiso 1.000
H8B 1.11060 -.36850 .71980 .07(2) Uiso 1.000
H9 1.16400 -.03370 .74190 .050(10) Uiso 1.000
H10A 1.20830 -.16960 .86840 .09(2) Uiso 1.000
H10B 1.06860 -.22500 .86310 .040(10) Uiso 1.000
H11A 1.04390 .05470 .92470 .10(2) Uiso 1.000
H11B 1.18080 .11670 .92430 .12(2) Uiso 1.000
H12A .99230 .30530 .83600 .08(2) Uiso 1.000
H12B 1.12050 .29820 .81020 .08(2) Uiso 1.000
H13 .92120 .03110 .75760 .030(10) Uiso 1.000
H15A .65250 -.21960 .53390 .06(2) Uiso 1.000
H15B .69160 -.04010 .48550 .050(10) Uiso 1.000
H15C .62260 -.00110 .55600 .11(2) 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
Br1 C4 . . 1.978(5) yes
O2 C7 . . 1.212(7) yes
O3 C14 . . 1.201(6) yes
C4 C5 . . 1.525(8) yes
C4 C14 . . 1.530(7) yes
C5 C6 . . 1.531(8) yes
C5 C15 . . 1.519(7) yes
C6 C7 . . 1.509(8) yes
C7 C8 . . 1.517(7) yes
C8 C9 . . 1.513(8) yes
C9 C10 . . 1.530(8) yes
C9 C13 . . 1.524(7) yes
C10 C11 . . 1.523(9) yes
C11 C12 . . 1.532(8) yes
C12 C13 . . 1.527(8) yes
C13 C14 . . 1.501(7) yes
C4 H4 . . .959 no
C5 H5 . . .961 no
C6 H6A . . .960 no
C6 H6B . . .960 no
C8 H8A . . .960 no
C8 H8B . . .960 no
C9 H9 . . .960 no
C10 H10A . . .960 no
C10 H10B . . .959 no
C11 H11A . . .960 no
C11 H11B . . .958 no
C12 H12A . . .961 no
C12 H12B . . .960 no
C13 H13 . . .960 no
C15 H15A . . .958 no
C15 H15B . . .960 no
C15 H15C . . .961 no