#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006108.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_2006108
loop_
_publ_author_name
'Jones, Peter G.'
'Weinkauf, Andreas'
_publ_section_title
;
trans-3,5-Diphenyl-1,4,2,6-oxathiadiphosphorinane-3,5-dione
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              615
_journal_page_last               616
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C14 H14 O3 P2 S'
_chemical_formula_weight         324.25
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.07(3)
_cell_angle_beta                 94.14(3)
_cell_angle_gamma                115.15(3)
_cell_formula_units_Z            2
_cell_length_a                   9.142(4)
_cell_length_b                   9.687(4)
_cell_length_c                   10.449(5)
_cell_measurement_temperature    178(2)
_cell_volume                     738.3(6)
_diffrn_ambient_temperature      178(2)
_exptl_crystal_density_diffrn    1.459
_refine_ls_R_factor_obs          .0301
_refine_ls_wR_factor_obs         .0776
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 .0282(3) .0339(3) .0435(3) .0166(2) .0139(2) .0232(2)
C2 .0407(11) .0371(10) .0301(9) .0256(9) .0153(8) .0196(8)
P3 .0278(3) .0258(2) .0221(2) .0149(2) .00477(19) .00879(19)
O4 .0268(6) .0223(6) .0235(6) .0112(5) .0063(5) .0085(5)
P5 .0262(2) .0232(2) .0210(2) .0108(2) .00238(18) .00866(19)
C6 .0261(9) .0245(9) .0274(9) .0119(8) .0044(7) .0110(7)
O2 .0365(8) .0333(7) .0278(7) .0173(6) -.0013(6) .0048(6)
O3 .0371(8) .0352(7) .0292(7) .0148(6) -.0028(6) .0139(6)
C7 .0309(10) .0303(10) .0337(10) .0185(8) .0144(8) .0185(8)
C8 .0350(10) .0356(10) .0394(11) .0205(9) .0113(9) .0220(9)
C9 .0409(12) .0504(13) .0538(13) .0291(11) .0178(10) .0357(11)
C10 .0519(14) .0529(13) .0690(15) .0393(12) .0346(12) .0459(13)
C11 .0619(15) .0353(11) .0644(15) .0333(11) .0333(13) .0262(11)
C12 .0444(12) .0336(11) .0437(12) .0232(10) .0183(10) .0166(9)
C13 .0352(10) .0209(8) .0274(9) .0113(8) .0107(8) .0077(7)
C14 .0611(15) .0404(12) .0354(11) .0222(11) .0220(11) .0195(10)
C15 .089(2) .0447(14) .0537(15) .0292(14) .0510(15) .0245(12)
C16 .0637(17) .0388(13) .087(2) .0298(13) .0511(16) .0279(13)
C17 .0380(12) .0373(12) .0705(16) .0198(10) .0232(11) .0198(11)
C18 .0328(10) .0320(10) .0371(11) .0153(9) .0103(9) .0107(9)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 .03883(6) .19509(6) .30509(6) .03258(14) Uani d . 1 . S
C2 .2018(3) .3927(3) .4586(2) .0316(4) Uani d . 1 . C
H2A .1480 .4376 .5309 .038 Uiso calc R 1 . H
H2B .2769 .3654 .5047 .038 Uiso calc R 1 . H
P3 .32899(6) .56059(6) .41440(5) .02561(14) Uani d . 1 . P
O4 .35750(15) .46266(15) .26241(12) .0254(3) Uani d . 1 . O
P5 .25856(6) .27322(6) .12241(5) .02492(14) Uani d . 1 . P
C6 .1721(2) .1340(2) .20269(19) .0269(4) Uani d . 1 . C
H6A .2644 .1441 .2678 .032 Uiso calc R 1 . H
H6B .1051 .0126 .1258 .032 Uiso calc R 1 . H
O2 .49143(17) .69062(18) .52624(14) .0367(3) Uani d . 1 . O
O3 .13146(17) .25591(17) .01356(14) .0363(3) Uani d . 1 . O
C7 .2113(2) .6554(2) .3772(2) .0286(4) Uani d . 1 . C
C8 .0763(2) .5684(3) .2529(2) .0338(4) Uani d . 1 . C
H8 .0422 .4532 .1841 .041 Uiso calc R 1 . H
C9 -.0082(3) .6505(3) .2297(3) .0412(5) Uani d . 1 . C
H9 -.1009 .5910 .1457 .049 Uiso calc R 1 . H
C10 .0426(3) .8182(3) .3288(3) .0449(6) Uani d . 1 . C
H10 -.0157 .8737 .3127 .054 Uiso calc R 1 . H
C11 .1771(3) .9062(3) .4508(3) .0480(6) Uani d . 1 . C
H11 .2122 1.0225 .5175 .058 Uiso calc R 1 . H
C12 .2621(3) .8253(3) .4768(2) .0392(5) Uani d . 1 . C
H12 .3539 .8854 .5617 .047 Uiso calc R 1 . H
C13 .4258(2) .2488(2) .0570(2) .0301(4) Uani d . 1 . C
C14 .4323(3) .2343(3) -.0805(2) .0456(5) Uani d . 1 . C
H14 .3506 .2395 -.1371 .055 Uiso calc R 1 . H
C15 .5608(4) .2121(3) -.1333(3) .0617(8) Uani d . 1 . C
H15 .5675 .2037 -.2262 .074 Uiso calc R 1 . H
C16 .6776(4) .2024(3) -.0523(3) .0600(7) Uani d . 1 . C
H16 .7645 .1873 -.0896 .072 Uiso calc R 1 . H
C17 .6701(3) .2141(3) .0823(3) .0496(6) Uani d . 1 . C
H17 .7506 .2057 .1371 .060 Uiso calc R 1 . H
C18 .5447(3) .2382(3) .1379(2) .0362(5) Uani d . 1 . C
H18 .5400 .2475 .2313 .043 Uiso calc R 1 . H
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
S1 C2 . 1.811(3) y
S1 C6 . 1.812(2) y
C2 P3 . 1.808(2) y
P3 O2 . 1.471(2) y
P3 O4 . 1.6060(14) y
P3 C7 . 1.792(2) y
O4 P5 . 1.619(2) y
P5 O3 . 1.472(2) y
P5 C13 . 1.786(2) y
P5 C6 . 1.795(2) y
C7 C12 . 1.395(3) ?
C7 C8 . 1.396(3) ?
C8 C9 . 1.391(3) ?
C9 C10 . 1.378(3) ?
C10 C11 . 1.377(4) ?
C11 C12 . 1.396(3) ?
C13 C18 . 1.391(3) ?
C13 C14 . 1.397(3) ?
C14 C15 . 1.395(4) ?
C15 C16 . 1.372(4) ?
C16 C17 . 1.375(4) ?
C17 C18 . 1.387(3) ?