#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011261.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_2011261
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e356
_journal_page_last  e356
_publ_section_title
;
(5S*,6R*)-1,7-Dioxadispiro[4.0.4.4]tetradecane-2,8-dione
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Roggenbuck, Rafael'
  'Sch\"urmann, Markus'
  'Preut, Hans'
  'Eilbracht, Peter'
_chemical_formula_sum  'C12 H16 O4'
_chemical_formula_weight  224.25
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.8821(2)
_cell_length_b  13.4754(4)
_cell_length_c  12.0807(4)
_cell_angle_alpha  90.00
_cell_angle_beta  100.3383(19)
_cell_angle_gamma  90.00
_cell_volume  1102.16(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  291.0(10)
_exptl_crystal_density_diffrn  1.351
_diffrn_ambient_temperature  291.0(10)
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
  O1  -.10929(13)  .25692(6)  .66256(8)  .0509(3) Uani d . 1 . . O
  O2  -.31510(15)  .20079(7)  .51315(9)  .0689(3) Uani d . 1 . . O
  O3  .19961(12)  .24056(6)  .83872(7)  .0446(3) Uani d . 1 . . O
  O4  .33557(14)  .09793(6)  .90372(9)  .0620(3) Uani d . 1 . . O
  C1  .00572(16)  .34628(8)  .69944(10)  .0384(3) Uani d . 1 . . C
  C2  -.0937(2)  .39840(11)  .78622(13)  .0516(4) Uani d . 1 . . C
  H2A  -.224(2)  .4212(10)  .7474(12)  .059(4) Uiso d . 1 . . H
  H2B  -.1144(19)  .3491(11)  .8424(12)  .060(4) Uiso d . 1 . . H
  C3  .0278(2)  .48509(12)  .84106(14)  .0617(4) Uani d . 1 . . C
  H3A  .031(2)  .5369(12)  .7847(14)  .070(4) Uiso d . 1 . . H
  H3B  -.039(2)  .5153(12)  .8983(15)  .084(5) Uiso d . 1 . . H
  C4  .2356(3)  .45213(12)  .89227(13)  .0629(4) Uani d . 1 . . C
  H4A  .315(2)  .5066(12)  .9262(14)  .074(5) Uiso d . 1 . . H
  H4B  .224(2)  .4045(10)  .9567(13)  .062(4) Uiso d . 1 . . H
  C5  .3339(2)  .40130(10)  .80545(13)  .0511(4) Uani d . 1 . . C
  H5A  .3528(19)  .4472(9)  .7453(12)  .052(4) Uiso d . 1 . . H
  H5B  .468(2)  .3776(9)  .8385(12)  .061(4) Uiso d . 1 . . H
  C6  .21556(16)  .31332(8)  .74988(10)  .0389(3) Uani d . 1 . . C
  C7  -.20784(19)  .26578(9)  .55622(12)  .0480(3) Uani d . 1 . . C
  C8  -.1633(2)  .36326(12)  .50787(14)  .0581(4) Uani d . 1 . . C
  H8A  -.284(3)  .4032(12)  .4994(14)  .087(5) Uiso d . 1 . . H
  H8B  -.132(2)  .3510(13)  .4375(16)  .082(5) Uiso d . 1 . . H
  C9  -.0009(2)  .40806(10)  .59203(11)  .0420(3) Uani d . 1 . . C
  H9A  -.0224(19)  .4732(11)  .6083(12)  .057(4) Uiso d . 1 . . H
  H9B  .121(2)  .4062(9)  .5663(12)  .058(4) Uiso d . 1 . . H
  C10  .32307(17)  .16367(9)  .83560(11)  .0457(3) Uani d . 1 . . C
  C11  .4316(2)  .17563(12)  .73980(15)  .0608(4) Uani d . 1 . . C
  H11A  .437(3)  .1136(14)  .7016(16)  .091(6) Uiso d . 1 . . H
  H11B  .564(3)  .1968(12)  .7728(16)  .089(6) Uiso d . 1 . . H
  C12  .3215(2)  .25662(11)  .66823(13)  .0535(4) Uani d . 1 . . C
  H12A  .400(2)  .2985(11)  .6353(12)  .060(4) Uiso d . 1 . . H
  H12B  .228(3)  .2252(11)  .6070(15)  .074(5) 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
  O1  .0522(5)  .0446(5)  .0527(6)  -.0111(4)  .0009(4)  .0083(4)
  O2  .0677(7)  .0631(6)  .0724(7)  -.0175(5)  .0026(5)  -.0156(5)
  O3  .0476(5)  .0467(5)  .0408(5)  .0057(4)  .0115(4)  .0123(4)
  O4  .0637(6)  .0494(6)  .0707(7)  .0016(4)  .0065(5)  .0220(5)
  C1  .0389(6)  .0360(6)  .0405(7)  -.0040(5)  .0079(5)  .0042(5)
  C2  .0484(8)  .0589(9)  .0509(9)  .0108(6)  .0183(7)  .0106(7)
  C3  .0805(11)  .0570(9)  .0484(9)  .0164(8)  .0136(8)  -.0062(8)
  C4  .0807(11)  .0529(9)  .0501(10)  -.0041(8)  -.0015(8)  -.0057(8)
  C5  .0463(8)  .0513(8)  .0526(9)  -.0045(6)  .0010(7)  .0093(7)
  C6  .0408(7)  .0400(6)  .0373(7)  .0017(5)  .0111(5)  .0086(5)
  C7  .0443(7)  .0509(8)  .0482(8)  -.0006(6)  .0068(6)  -.0052(7)
  C8  .0643(10)  .0604(9)  .0462(9)  -.0094(7)  .0008(7)  .0070(7)
  C9  .0449(7)  .0408(8)  .0399(8)  .0015(6)  .0067(6)  .0066(6)
  C10  .0424(7)  .0415(7)  .0512(8)  -.0005(5)  .0025(6)  .0066(7)
  C11  .0604(10)  .0585(9)  .0673(10)  .0176(7)  .0219(8)  .0116(8)
  C12  .0551(8)  .0572(8)  .0520(9)  .0133(7)  .0202(7)  .0086(7)
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
  O1 C7 . 1.3461(17) ?
  O1 C1 . 1.4657(14) ?
  O2 C7 . 1.2020(15) ?
  O3 C10 . 1.3447(15) ?
  O3 C6 . 1.4723(13) ?
  O4 C10 . 1.2016(14) ?
  C1 C2 . 1.5222(18) ?
  C1 C6 . 1.5291(16) ?
  C1 C9 . 1.5355(17) ?
  C2 C3 . 1.518(2) ?
  C2 H2A .  .986(14) ?
  C2 H2B .  .978(15) ?
  C3 C4 . 1.519(2) ?
  C3 H3A .  .979(17) ?
  C3 H3B .  .985(19) ?
  C4 C5 . 1.510(2) ?
  C4 H4A .  .961(16) ?
  C4 H4B . 1.023(15) ?
  C5 C6 . 1.5240(17) ?
  C5 H5A .  .980(14) ?
  C5 H5B .  .992(15) ?
  C6 C12 . 1.5319(17) ?
  C7 C8 . 1.492(2) ?
  C8 C9 . 1.496(2) ?
  C8 H8A .  .982(18) ?
  C8 H8B .  .929(18) ?
  C9 H9A .  .917(15) ?
  C9 H9B .  .943(15) ?
  C10 C11 . 1.4945(19) ?
  C11 C12 . 1.509(2) ?
  C11 H11A .  .959(19) ?
  C11 H11B .  .967(19) ?
  C12 H12A .  .921(15) ?
  C12 H12B .  .983(18) ?
_cod_database_code 2011261