#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202223.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_2202223
loop_
_publ_author_name
'Sheng-Lou Deng'
'Ru-Yu Chen'
'Xue-Bing Leng'
'Lin-Hong Weng'
_publ_section_title
;
5-Ethyl-6-oxo-4-thioxo-1,3,2-
oxazaphospholidino[3,2-a][1,3,2]benzodiazaphosphorine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o285
_journal_page_last               o287
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C11 H13 N2 O2 P S'
_chemical_formula_moiety         'C11 H13 N2 O2 P S'
_chemical_formula_sum            'C11 H13 N2 O2 P S'
_chemical_formula_weight         268.26
_chemical_melting_point          384
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.633(2)
_cell_angle_beta                 78.828(2)
_cell_angle_gamma                83.139(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9347(7)
_cell_length_b                   9.9827(10)
_cell_length_c                   10.4868(11)
_cell_measurement_temperature    298(2)
_cell_volume                     626.38(11)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.422
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
P1 0.06801(8) 0.80308(6) 0.79721(6) 0.0400(2) Uani d . 1 . . P
S1 0.26105(11) 0.69681(8) 0.71926(8) 0.0618(2) Uani d . 1 . . S
N1 0.0079(2) 0.98408(19) 0.6938(2) 0.0389(4) Uani d . 1 . . N
N2 0.1231(3) 0.80694(19) 0.94467(19) 0.0370(4) Uani d . 1 . . N
O1 -0.1457(3) 0.73971(18) 0.8365(2) 0.0553(5) Uani d . 1 . . O
O2 0.2619(2) 0.92484(17) 1.04101(17) 0.0478(4) Uani d . 1 . . O
C1 0.1140(3) 1.1021(2) 0.6810(2) 0.0366(5) Uani d . 1 . . C
C2 0.1124(4) 1.2465(3) 0.5611(3) 0.0487(6) Uani d . 1 . . C
H2A 0.0372 1.2669 0.4891 0.058 Uiso calc R 1 . . H
C3 0.2226(4) 1.3591(3) 0.5493(3) 0.0561(6) Uani d . 1 . . C
H3A 0.2189 1.4560 0.4701 0.067 Uiso calc R 1 . . H
C4 0.3392(4) 1.3299(3) 0.6543(3) 0.0530(6) Uani d . 1 . . C
H4A 0.4175 1.4052 0.6433 0.064 Uiso calc R 1 . . H
C5 0.3374(3) 1.1884(3) 0.7744(3) 0.0430(5) Uani d . 1 . . C
H5A 0.4141 1.1690 0.8453 0.052 Uiso calc R 1 . . H
C6 0.2228(3) 1.0737(2) 0.7917(2) 0.0347(4) Uani d . 1 . . C
C7 0.2058(3) 0.9315(2) 0.9349(2) 0.0347(4) Uani d . 1 . . C
C8 -0.1996(3) 1.0010(3) 0.6726(3) 0.0468(6) Uani d . 1 . . C
H8A -0.2102 1.0033 0.5807 0.056 Uiso calc R 1 . . H
H8B -0.2600 1.0937 0.6728 0.056 Uiso calc R 1 . . H
C9 -0.2951(3) 0.8625(3) 0.8012(3) 0.0539(6) Uani d . 1 . . C
H9A -0.3404 0.8821 0.8845 0.065 Uiso calc R 1 . . H
H9B -0.4068 0.8356 0.7759 0.065 Uiso calc R 1 . . H
C10 0.1155(3) 0.6633(2) 1.0859(3) 0.0458(5) Uani d . 1 . . C
H10A 0.0252 0.5955 1.0870 0.055 Uiso calc R 1 . . H
H10B 0.0641 0.6869 1.1661 0.055 Uiso calc R 1 . . H
C11 0.3120(4) 0.5822(3) 1.1112(3) 0.0571(6) Uani d . 1 . . C
H11A 0.2974 0.4910 1.2034 0.086 Uiso calc R 1 . . H
H11B 0.4015 0.6475 1.1128 0.086 Uiso calc R 1 . . H
H11C 0.3626 0.5561 1.0336 0.086 Uiso calc R 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
P1 0.0423(3) 0.0377(3) 0.05(6) 0.0003(2) -0.0154(2) -0.0236(3)
S1 0.0722(5) 0.0643(4) 0.0704(5) 0.0241(3) -0.0284(4) -0.0482(4)
N1 0.0352(9) 0.0402(10) 0.0464(10) 0.0015(7) -0.0149(7) -0.0217(8)
N2 0.0393(9) 0.0336(9) 0.0401(9) -0.0027(7) -0.0090(7) -0.0173(8)
O1 0.0529(10) 0.0480(9) 0.0706(12) -0.0096(8) -0.0199(8) -0.0266(9)
O2 0.0617(10) 0.0467(9) 0.0433(9) -0.0040(7) -0.0186(7) -0.0232(7)
C1 0.0341(10) 0.0385(11) 0.0391(11) 0.0002(8) -0.0050(8) -0.0201(9)
C2 0.0542(14) 0.0473(13) 0.0404(12) -0.0027(11) -0.0120(10) -0.0150(10)
C3 0.0648(16) 0.0425(13) 0.0475(13) -0.0075(12) -0.0064(11) -0.0098(11)
C4 0.0525(14) 0.0456(13) 0.0576(15) -0.0166(11) -0.0006(11) -0.0208(11)
C5 0.0385(11) 0.0441(12) 0.0487(13) -0.0067(9) -0.0055(9) -0.0228(10)
C6 0.0308(10) 0.0369(11) 0.0378(11) 0.0000(8) -0.0039(8) -0.0193(9)
C7 0.0292(10) 0.0373(10) 0.0401(11) 0.0002(8) -0.0059(8) -0.0201(9)
C8 0.0357(11) 0.0575(14) 0.0539(13) 0.0035(10) -0.0168(10) -0.0287(12)
C9 0.0410(13) 0.0673(16) 0.0661(16) -0.0062(11) -0.0113(11) -0.0391(14)
C10 0.0522(13) 0.0377(11) 0.0439(12) -0.0063(10) -0.0063(10) -0.0154(10)
C11 0.0637(16) 0.0437(13) 0.0572(15) 0.0071(11) -0.0180(12) -0.0170(11)
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
P1 O1 . 1.5827(17) ?
P1 N1 . 1.6577(18) ?
P1 N2 . 1.6815(18) ?
P1 S1 . 1.9095(9) ?
N1 C1 . 1.402(3) ?
N1 C8 . 1.476(3) ?
N2 C7 . 1.383(3) ?
N2 C10 . 1.491(3) ?
O1 C9 . 1.459(3) ?
O2 C7 . 1.218(3) ?
C1 C2 . 1.393(3) ?
C1 C6 . 1.404(3) ?
C2 C3 . 1.378(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.390(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.374(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.393(3) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.493(3) ?
C8 C9 . 1.506(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.502(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?