#------------------------------------------------------------------------------
#$Date: 2017-09-12 14:02:29 +0100 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003193.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_2003193
loop_
_publ_author_name
'Lane, Thomas M.'
'Rodriguez, Oscar P.'
'Sommese, Anthony G.'
'Cremer, Sheldon E.'
'Bennett, Dennis W.'
_publ_section_title
;
 cis-6-Methoxycarbonyl-2,10-dioxa-1-phosphabicyclo[4.4.0]decane 1-Oxide
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              251
_journal_page_last               253
_journal_paper_doi               10.1107/S0108270194008607
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H15 O5 P'
_chemical_formula_sum            'C9 H15 O5 P'
_chemical_formula_weight         234.12
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source
;International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2B
and 2.3.1)

The data globally sorted and collected using PCXTL data
collection software (Weinrach & Bennett, 1991)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.377(4)
_cell_length_b                   8.297(2)
_cell_length_c                   9.994(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_measurement_theta_max      7.91
_cell_measurement_theta_min      3.09
_cell_volume                     2187.2(8)
_diffrn_measurement_device       'Picker diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1690
_diffrn_reflns_theta_max         23.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         -0.260
_refine_diff_density_min         0.220
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]'
_refine_ls_goodness_of_fit_obs   2.55
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1021
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.304
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1021
_reflns_number_total             1426
_reflns_observed_criterion       I>2.0\s(I)
_cod_database_code               2003193
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.0479(6) 0.0018(5) 0.0045(5) 0.0378(6) 0.0000(5) 0.0396(6)
O2 0.0652(17) -0.0035(13) 0.0097(14) 0.0339(14) 0.0031(13) 0.0460(15)
O5 0.0599(18) 0.0061(15) 0.0251(14) 0.0507(18) -0.0003(15) 0.0650(18)
O1 0.072(2) 0.0028(15) -0.0085(14) 0.0606(18) -0.0074(13) 0.0396(14)
O3 0.0484(16) 0.0074(14) 0.0171(14) 0.0481(17) 0.0009(14) 0.0674(17)
C8 0.051(2) -0.0021(22) 0.0014(19) 0.043(2) 0.004(2) 0.044(2)
C1 0.046(2) -0.0030(19) 0.0029(17) 0.035(2) -0.0011(18) 0.034(2)
O4 0.094(2) 0.0174(17) 0.038(2) 0.042(2) 0.0089(18) 0.109(3)
C2 0.066(3) -0.003(2) -0.002(2) 0.056(3) -0.000(2) 0.043(2)
C3 0.065(3) -0.018(2) 0.002(2) 0.058(3) -0.014(2) 0.057(3)
C5 0.067(3) -0.003(2) 0.011(2) 0.0419(24) 0.008(2) 0.057(2)
C9 0.051(3) 0.008(2) 0.0192(12) 0.072(3) -0.004(2) 0.065(3)
C4 0.078(3) -0.010(2) 0.012(2) 0.0405(25) -0.008(2) 0.062(3)
C7 0.055(3) -0.012(2) 0.027(2) 0.054(3) 0.000(3) 0.092(3)
C6 0.076(3) -0.009(2) 0.029(2) 0.051(3) 0.006(2) 0.069(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P1 0.16207(3) 0.43031(10) 0.16173(9) 0.041(1)
O1 0.17235(9) 0.5013(3) 0.2921(2) 0.057(1)
O2 0.13699(7) 0.2596(2) 0.1722(2) 0.048(1)
O3 0.20979(7) 0.3968(3) 0.0715(2) 0.054(1)
O4 0.07147(10) 0.7729(3) 0.1417(3) 0.082(2)
O5 0.05538(9) 0.52581(9) 0.2121(2) 0.058(2)
C1 0.12217(12) 0.5540(4) 0.0553(3) 0.038(2)
C2 0.0979(1) 0.4501(4) -0.0567(3) 0.054(2)
C3 0.0781(1) 0.2851(4) -0.0141(3) 0.060(2)
C4 0.1181(1) 0.1829(4) 0.0515(4) 0.060(2)
C5 0.1552(1) 0.6890(4) -0.0064(3) 0.055(2)
C6 0.2037(1) 0.6279(4) -0.0740(3) 0.065(2)
C7 0.2371(1) 0.5378(4) 0.0206(3) 0.066(2)
C8 0.0809(1) 0.6332(4) 0.1394(3) 0.045(2)
C9 0.0180(1) 0.5882(4) 0.3036(3) 0.062(2)
H21 0.07007 0.5105 -0.0955 0.082
H22 0.1230 0.4345 -0.1265 0.082
H31 0.0501 0.2996 0.0476 0.090
H32 0.0652 0.2290 -0.0922 0.090
H51 0.1552 0.7645 0.0635 0.083
H52 0.1351 0.7470 -0.0720 0.083
H91 -0.0036 0.5022 0.3329 0.094
H92 -0.0019 0.6690 0.2594 0.094
H93 0.0347 0.6350 0.3796 0.094
H41 0.1039 0.0784 0.0737 0.090
H42 0.1459 0.1661 -0.0104 0.090
H71 0.2677 0.5036 -0.0249 0.100
H72 0.2467 0.6072 0.0944 0.100
H61 0.1947 0.5578 -0.1480 0.097
H62 0.2223 0.7189 -0.1102 0.097