#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010443.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_2010443
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  251
_journal_page_last  253
_publ_section_title
;
cis-6-Methoxycarbonyl-2,10-dioxa-1-phosphabicyclo[4.4.0]decane
1-Oxide
;
loop_
_publ_author_name
  'Lane, Thomas M.'
  'Rodriguez, Oscar P.'
  'Sommese, Anthony G.'
  'Cremer, Sheldon E.'
  'Bennett, Dennis W.'
_chemical_formula_moiety  'C9 H15 O5 P'
_chemical_formula_sum  'C9 H15 O5 P'
_chemical_formula_weight  234.12
_chemical_melting_point  .124E-122
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_cell_length_a  26.377(4)
_cell_length_b  8.297(2)
_cell_length_c  9.994(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2187.2(8)
_cell_formula_units_z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.422
_refine_ls_R_factor_obs  0.034
_refine_ls_wR_factor_obs  0.055
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
  P1 0.16207(3) 0.43031(10) 0.16173(9) 0.0410(10)
  Uani
  O1 0.17235(9) 0.5013(3) 0.2921(2) 0.0570(10)
  Uani
  O2 0.13699(7) 0.2596(2) 0.1722(2) 0.0480(10)
  Uani
  O3 0.20979(7) 0.3968(3) 0.0715(2) 0.0540(10)
  Uani
  O4 0.07147(10) 0.7729(3) 0.1417(3) 0.082(2) Uani
  O5 0.05538(9) 0.52581(9) 0.2121(2) 0.058(2) Uani
  C1 0.12217(12) 0.5540(4) 0.0553(3) 0.038(2) Uani
  C2 0.09790(10)
  0.4501(4) -0.0567(3) 0.054(2) Uani
  C3 0.07810(10)
  0.2851(4) -0.0141(3) 0.060(2) Uani
  C4 0.11810(10)
  0.1829(4) 0.0515(4) 0.060(2) Uani
  C5 0.15520(10)
  0.6890(4) -0.0064(3) 0.055(2) Uani
  C6 0.20370(10)
  0.6279(4) -0.0740(3) 0.065(2) Uani
  C7 0.23710(10)
  0.5378(4) 0.0206(3) 0.066(2) Uani
  C8 0.08090(10)
  0.6332(4) 0.1394(3) 0.045(2) Uani
  C9 0.01800(10)
  0.5882(4) 0.3036(3) 0.062(2) Uani
  H21 0.07007 0.5105 -0.0955 0.082 Uiso
  H22 0.1230 0.4345 -0.1265 0.082 Uiso
  H31 0.0501 0.2996 0.0476 0.090 Uiso
  H32 0.0652 0.2290 -0.0922 0.090 Uiso
  H51 0.1552 0.7645 0.0635 0.083 Uiso
  H52 0.1351 0.7470 -0.0720 0.083 Uiso
  H91 -0.0036 0.5022 0.3329 0.094 Uiso
  H92 -0.0019 0.6690 0.2594 0.094 Uiso
  H93 0.0347 0.6350 0.3796 0.094 Uiso
  H41 0.1039 0.0784 0.0737 0.090 Uiso
  H42 0.1459 0.1661 -0.0104 0.090 Uiso
  H71 0.2677 0.5036 -0.0249 0.100 Uiso
  H72 0.2467 0.6072 0.0944 0.100 Uiso
  H61 0.1947 0.5578 -0.1480 0.097 Uiso
  H62 0.2223 0.7189 -0.1102 0.097 Uiso
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
  P1 0.0479(6) 0.0378(6) 0.0396(6) 0.0018(5) 0.0045(5) 0.0000(5)
  O2 0.0652(17) 0.0339(14) 0.0460(15) -0.0035(13) 0.0097(14) 0.0031(13)
  O5 0.0599(18) 0.0507(18) 0.0650(18) 0.0061(15) 0.0251(14) -0.0003(15)
  O1 0.072(2) 0.0606(18) 0.0396(14) 0.0028(15) -0.0085(14) -0.0074(13)
  O3 0.0484(16) 0.0481(17) 0.0674(17) 0.0074(14) 0.0171(14) 0.0009(14)
  C8 0.051(2) 0.043(2) 0.044(2) -0.002(2)  0.0014(19) 0.004(2)
  C1 0.046(2) 0.035(2) 0.034(2) -0.0030(19) 0.0029(17) -0.0011(18)
  O4 0.094(2) 0.042(2) 0.109(3) 0.0174(17) 0.038(2) 0.0089(18)
  C2 0.066(3) 0.056(3) 0.043(2) -0.003(2) -0.002(2)  0.000(2)
  C3 0.065(3) 0.058(3) 0.057(3) -0.018(2) 0.002(2) -0.014(2)
  C5 0.067(3) 0.042(2)  0.057(2) -0.003(2) 0.011(2) 0.008(2)
  C9 0.051(3) 0.072(3) 0.065(3) 0.008(2) 0.0192(12) -0.004(2)
  C4 0.078(3) 0.041(3)  0.062(3) -0.010(2) 0.012(2) -0.008(2)
  C7 0.055(3) 0.054(3) 0.092(3) -0.012(2) 0.027(2) 0.000(3)
  C6 0.076(3) 0.051(3) 0.069(3) -0.009(2) 0.029(2) 0.006(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 O2 1.567(2) yes
  C8 C1 1.523(5) yes
  P1 O1 1.455(2) yes
  C8 O4 1.186(5) yes
  P1 O3 1.573(2) yes
  C1 C2 1.551(5) yes
  P1 C1 1.814(3) yes
  C1 C5 1.548(5) yes
  O2 C4 1.454(4) yes
  C2 C3 1.527(5) yes
  O5 C8 1.334(4) yes
  C3 C4 1.504(5) yes
  O5 C9 1.441(4) yes
  C5 C6 1.535(5) yes
  O3 C7 1.465(4) yes
  C7 C6 1.492(5) yes