#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013963.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_2013963
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o315
_journal_page_last  o317
_publ_section_title
;
5,5-Dimethoxy-2-phenoxy-1,3,2-dioxaphosphorinan-2-one
;
loop_
_publ_author_name
  '\'Slepokura, Katarzyna'
  'Lis, Tadeusz'
_chemical_formula_moiety  'C11 H15 O6 P'
_chemical_formula_sum  'C11 H15 O6 P'
_chemical_formula_iupac  'C11 H15 O6 P'
_chemical_formula_weight  274.20
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P  2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.024(2)
_cell_length_b  10.371(3)
_cell_length_c  9.917(3)
_cell_angle_alpha  90.00
_cell_angle_beta  97.53(3)
_cell_angle_gamma  90.00
_cell_volume  614.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.483
_diffrn_ambient_temperature  100(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_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
  P2 0.51729(6) 0.53328(4) 0.66739(4) 0.01414(11) Uani d . 1 . . P
  O1 0.5564(2) 0.40371(12) 0.59181(13) 0.0174(3) Uani d . 1 . . O
  O3 0.5935(2) 0.64523(12) 0.57673(13) 0.0159(3) Uani d . 1 . . O
  O21 0.28971(19) 0.55228(14) 0.69860(12) 0.0216(3) Uani d . 1 . . O
  O22 0.70499(17) 0.52286(14) 0.79674(11) 0.0166(2) Uani d . 1 . . O
  O51 0.62017(17) 0.51433(12) 0.32757(11) 0.0159(3) Uani d . 1 . . O
  O52 1.0020(2) 0.47564(15) 0.39276(13) 0.0238(3) Uani d . 1 . . O
  C4 0.7970(3) 0.63125(18) 0.51241(18) 0.0161(3) Uani d . 1 . . C
  H4A 0.9272 0.6349 0.5812 0.019 Uiso calc R 1 . . H
  H4B 0.8073 0.7016 0.4491 0.019 Uiso calc R 1 . . H
  C5 0.7940(3) 0.50255(16) 0.43666(17) 0.0157(4) Uani d . 1 . . C
  C6 0.7632(3) 0.38991(18) 0.53223(17) 0.0181(4) Uani d . 1 . . C
  H6A 0.7600 0.3096 0.4820 0.022 Uiso calc R 1 . . H
  H6B 0.8889 0.3868 0.6040 0.022 Uiso calc R 1 . . H
  C11 0.7387(3) 0.62442(17) 0.89147(16) 0.0150(3) Uani d . 1 . . C
  C12 0.9383(3) 0.69368(19) 0.89847(18) 0.0184(3) Uani d . 1 . . C
  H12 1.0433 0.6743 0.8406 0.022 Uiso calc R 1 . . H
  C13 0.9771(3) 0.7920(2) 0.9933(2) 0.0219(4) Uani d . 1 . . C
  H13 1.1094 0.8390 0.9991 0.026 Uiso calc R 1 . . H
  C14 0.8192(3) 0.82122(19) 1.08054(19) 0.0213(4) Uani d . 1 . . C
  H14 0.8456 0.8881 1.1430 0.026 Uiso calc R 1 . . H
  C15 0.6222(3) 0.74957(19) 1.07324(18) 0.0207(4) Uani d . 1 . . C
  H15 0.5180 0.7678 1.1320 0.025 Uiso calc R 1 . . H
  C16 0.5811(3) 0.65069(18) 0.97815(17) 0.0179(3) Uani d . 1 . . C
  H16 0.4496 0.6029 0.9728 0.022 Uiso calc R 1 . . H
  C51 0.5767(3) 0.40107(19) 0.24595(18) 0.0238(4) Uani d . 1 . . C
  H51A 0.7157 0.3597 0.2350 0.036 Uiso calc R 1 . . H
  H51B 0.5002 0.4246 0.1583 0.036 Uiso calc R 1 . . H
  H51C 0.4848 0.3429 0.2898 0.036 Uiso calc R 1 . . H
  C52 1.0692(3) 0.5636(2) 0.2934(2) 0.0261(5) Uani d . 1 . . C
  H52A 1.2296 0.5671 0.3019 0.039 Uiso calc PR 0.50 . . H
  H52B 1.0115 0.6480 0.3082 0.039 Uiso calc PR 0.50 . . H
  H52C 1.0112 0.5345 0.2038 0.039 Uiso calc PR 0.50 . . H
  H52D 0.9385 0.5993 0.2407 0.039 Uiso calc PR 0.50 . . H
  H52E 1.1567 0.5184 0.2344 0.039 Uiso calc PR 0.50 . . H
  H52F 1.1570 0.6319 0.3388 0.039 Uiso calc PR 0.50 . . 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
  P2 0.01357(18) 0.0145(2) 0.01400(17) -0.00016(17) 0.00066(12) -0.00024(18)
  O1 0.0223(6) 0.0116(6) 0.0183(6) -0.0015(5) 0.0029(5) -0.0013(5)
  O3 0.0187(6) 0.0128(6) 0.0166(6) 0.0028(5) 0.0042(5) 0.0017(5)
  O21 0.0141(5) 0.0317(9) 0.0190(5) 0.0004(5) 0.0023(4) -0.0017(6)
  O22 0.0181(5) 0.0146(6) 0.0160(5) 0.0013(5) -0.0018(4) -0.0024(5)
  O51 0.0153(5) 0.0162(7) 0.0152(5) 0.0021(5) -0.0014(4) -0.0021(5)
  O52 0.0157(6) 0.0360(8) 0.0205(6) 0.0100(5) 0.0046(5) 0.0027(6)
  C4 0.0136(7) 0.0156(8) 0.0195(8) -0.0024(6) 0.0030(6) 0.0004(7)
  C5 0.0118(6) 0.0201(10) 0.0150(7) 0.0037(6) 0.0012(5) -0.0007(6)
  C6 0.0216(8) 0.0161(9) 0.0160(8) 0.0058(7) 0.0006(6) -0.0009(7)
  C11 0.0172(7) 0.0127(8) 0.0143(7) 0.0020(6) -0.0012(6) -0.0001(6)
  C12 0.0154(7) 0.0216(9) 0.0185(7) 0.0014(6) 0.0029(6) 0.0008(7)
  C13 0.0209(9) 0.0218(10) 0.0221(8) -0.0029(7) -0.0007(7) -0.0018(7)
  C14 0.0252(8) 0.0197(10) 0.0176(8) 0.0055(7) -0.0027(7) -0.0035(7)
  C15 0.0210(8) 0.0256(10) 0.0154(7) 0.0076(7) 0.0019(6) 0.0005(7)
  C16 0.0170(7) 0.0207(9) 0.0156(7) 0.0009(6) 0.0004(6) 0.0020(7)
  C51 0.0319(9) 0.0184(9) 0.0193(8) -0.0013(7) -0.0032(7) -0.0034(7)
  C52 0.0174(8) 0.0362(13) 0.0263(9) -0.0012(7) 0.0083(7) -0.0056(8)
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
  P2 O1 . 1.5713(14) y
  P2 O3 . 1.5733(14) y
  P2 O21 . 1.4579(13) y
  P2 O22 . 1.5986(12) y
  O1 C6 . 1.454(2) y
  O3 C4 . 1.462(2) y
  O22 C11 . 1.408(2) y
  O51 C5 . 1.409(2) y
  O51 C51 . 1.431(2) y
  O52 C5 . 1.407(2) y
  O52 C52 . 1.440(2) y
  C4 C5 . 1.530(2) y
  C4 H4A . 0.97 n
  C4 H4B . 0.97 n
  C5 C6 . 1.531(2) y
  C6 H6A . 0.97 n
  C6 H6B . 0.97 n
  C11 C16 . 1.389(3) n
  C11 C12 . 1.394(2) n
  C12 C13 . 1.386(3) n
  C12 H12 . 0.93 n
  C13 C14 . 1.401(3) n
  C13 H13 . 0.93 n
  C14 C15 . 1.394(3) n
  C14 H14 . 0.93 n
  C15 C16 . 1.393(3) n
  C15 H15 . 0.93 n
  C16 H16 . 0.93 n
  C51 H51A . 0.96 n
  C51 H51B . 0.96 n
  C51 H51C . 0.96 n
  C52 H52A . 0.96 n
  C52 H52B . 0.96 n
  C52 H52C . 0.96 n
  C52 H52D . 0.96 n
  C52 H52E . 0.96 n
  C52 H52F . 0.96 n