#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012398.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_2012398
loop_
_publ_author_name
'Usman, Anwar'
'Razak, Ibrahim Abdul'
'Chantrapromma, Suchada'
'Fun, Hoong-Kun'
'Ray, Jayanta Kumar'
'Das Adhikari, Sujit'
'Datta, Bishnu Pada'
_publ_section_title
;
Diethyl 1-(p-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1441
_journal_page_last               1442
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H20 F N O5 S'
_chemical_formula_moiety         'C20 H20 F N O5 S'
_chemical_formula_sum            'C20 H20 F N O5 S'
_chemical_formula_weight         405.43
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.7040(10)
_cell_angle_beta                 92.6590(10)
_cell_angle_gamma                115.8560(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6560(2)
_cell_length_b                   10.11950(10)
_cell_length_c                   12.3126(2)
_cell_measurement_temperature    293(2)
_cell_volume                     983.58(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.369
_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               2012398
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
S1 .09020(9) .42654(8) .36062(7) .0538(3) Uani d . 1 A . S
F1 -.8995(3) -.6360(3) .0284(2) .1039(8) Uani d . 1 . . F
O1 -.4219(2) -.1151(2) .49515(18) .0609(6) Uani d . 1 . . O
O2 -.2608(2) .1873(2) .20841(17) .0499(5) Uani d . 1 . . O
O3 -.3428(3) -.0689(2) .08644(18) .0656(6) Uani d . 1 . . O
O4 -.0970(3) -.1343(3) .2981(2) .0696(7) Uani d . 1 . . O
O5 -.0139(2) .0271(2) .2020(2) .0623(6) Uani d . 1 . . O
N1 -.3565(2) -.0818(2) .32687(18) .0385(5) Uani d . 1 A . N
C1 -.4900(3) -.3678(3) .1864(3) .0541(7) Uani d . 1 . . C
H1A -.3951 -.3700 .1965 .065 Uiso calc R 1 . . H
C2 -.6275(4) -.5069(4) .1116(3) .0648(9) Uani d . 1 . . C
H2A -.6257 -.6025 .0698 .078 Uiso calc R 1 . . H
C3 -.7642(4) -.5000(4) .1010(3) .0640(9) Uani d . 1 . . C
C4 -.7720(4) -.3616(4) .1586(3) .0644(9) Uani d . 1 . . C
H4A -.8676 -.3607 .1488 .077 Uiso calc R 1 . . H
C5 -.6352(3) -.2232(4) .2317(3) .0518(7) Uani d . 1 . . C
H5A -.6376 -.1275 .2718 .062 Uiso calc R 1 . . H
C6 -.4948(3) -.2274(3) .2450(2) .0394(6) Uani d . 1 . . C
C7 -.3332(3) -.0375(3) .4479(2) .0440(6) Uani d . 1 . . C
C8 -.1802(3) .1185(3) .5078(2) .0470(7) Uani d . 1 . . C
H8A -.0966 .1000 .5338 .056 Uiso calc R 1 . . H
H8B -.1924 .1938 .5765 .056 Uiso calc R 1 . . H
C9 -.1432(3) .1832(3) .4114(2) .0357(6) Uani d . 1 A . C
H9A -.2019 .2419 .4128 .043 Uiso calc R 1 . . H
C10 -.2229(3) .0244(3) .2924(2) .0335(5) Uani d . 1 . . C
C11 -.2825(3) .0410(3) .1830(2) .0389(6) Uani d . 1 A . C
C12 -.3036(4) .2198(4) .1086(3) .0647(9) Uani d . 1 . . C
H12A -.2372 .2093 .0529 .078 Uiso calc R 1 . . H
H12B -.4133 .1433 .0664 .078 Uiso calc R 1 . . H
C13 -.2807(5) .3832(5) .1572(4) .0902(13) Uani d . 1 . . C
H13A -.3108 .4063 .0936 .135 Uiso calc R 1 . . H
H13B -.1712 .4582 .1967 .135 Uiso calc R 1 . . H
H13C -.3449 .3932 .2136 .135 Uiso calc R 1 . . H
C14 -.1066(3) -.0411(3) .2632(2) .0427(6) Uani d . 1 A . C
C15A .1305(14) .0007(14) .2144(19) .054(3) Uani d P .44(3) A 1 C
H15A .1762 .0315 .2970 .065 Uiso calc PR .44(3) A 1 H
H15B .1047 -.1100 .1665 .065 Uiso calc PR .44(3) A 1 H
C16A .236(2) .114(2) .166(3) .098(6) Uani d P .44(3) A 1 C
H16A .3345 .1124 .1679 .147 Uiso calc PR .44(3) A 1 H
H16B .2551 .2214 .2136 .147 Uiso calc PR .44(3) A 1 H
H16C .1853 .0811 .0849 .147 Uiso calc PR .44(3) A 1 H
C15B .1098(13) -.0059(12) .1538(18) .067(3) Uani d P .56(3) A 2 C
H15C .1019 -.0147 .0725 .081 Uiso calc PR .56(3) A 2 H
H15D .0958 -.1073 .1528 .081 Uiso calc PR .56(3) A 2 H
C16B .2680(12) .1277(14) .2299(15) .074(3) Uani d P .56(3) A 2 C
H16D .3492 .1086 .1970 .112 Uiso calc PR .56(3) A 2 H
H16E .2771 .1326 .3094 .112 Uiso calc PR .56(3) A 2 H
H16F .2800 .2281 .2325 .112 Uiso calc PR .56(3) A 2 H
C17 .0285(3) .2981(3) .4312(2) .0372(6) Uani d . 1 . . C
C18 .1550(3) .3283(4) .5096(3) .0515(7) Uani d . 1 A . C
H18A .1472 .2719 .5566 .062 Uiso calc R 1 . . H
C19 .2994(4) .4552(4) .5111(3) .0677(9) Uani d . 1 . . C
H19A .3964 .4906 .5594 .081 Uiso calc R 1 A . H
C20 .2827(4) .5190(4) .4363(3) .0632(9) Uani d . 1 A . C
H20B .3656 .6032 .4269 .076 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
S1 .0530(5) .0419(4) .0652(6) .0149(4) .0177(4) .0308(4)
F1 .0750(15) .0696(13) .0794(16) -.0152(11) -.0156(11) .0075(11)
O1 .0632(14) .0548(12) .0485(13) .0072(10) .0128(10) .0318(10)
O2 .0661(13) .0474(11) .0400(11) .0287(10) .0007(9) .0220(9)
O3 .0940(17) .0498(12) .0332(12) .0239(12) -.0073(11) .0131(10)
O4 .0700(15) .0665(14) .0853(18) .0407(13) .0032(12) .0374(13)
O5 .0516(13) .0469(12) .0833(17) .0234(10) .0317(11) .0202(11)
N1 .0390(12) .0329(11) .0310(12) .0063(9) .0032(9) .0149(9)
C1 .0515(18) .0394(16) .060(2) .0155(14) .0101(14) .0180(14)
C2 .073(2) .0368(16) .056(2) .0106(16) .0109(16) .0094(14)
C3 .054(2) .0513(19) .0424(18) -.0051(16) .0002(14) .0136(15)
C4 .0419(18) .065(2) .064(2) .0104(16) .0066(15) .0246(18)
C5 .0432(17) .0485(16) .0543(19) .0143(14) .0097(13) .0220(14)
C6 .0395(15) .0342(13) .0356(14) .0087(11) .0056(11) .0172(11)
C7 .0443(15) .0389(14) .0407(16) .0100(12) .0062(12) .0214(12)
C8 .0483(16) .0467(15) .0309(15) .0094(13) .0014(12) .0187(12)
C9 .0370(14) .0343(13) .0322(14) .0128(11) .0054(10) .0161(11)
C10 .0333(13) .0312(12) .0302(13) .0103(10) .0024(10) .0143(10)
C11 .0384(14) .0383(14) .0349(15) .0131(12) .0050(11) .0176(12)
C12 .090(3) .071(2) .0464(19) .045(2) .0019(17) .0341(17)
C13 .148(4) .089(3) .074(3) .076(3) .027(2) .050(2)
C14 .0399(15) .0361(14) .0423(16) .0143(12) -.0012(11) .0125(12)
C15A .049(5) .053(5) .059(8) .029(4) .020(6) .016(6)
C16A .069(11) .115(10) .128(15) .045(9) .059(11) .064(12)
C15B .054(5) .068(4) .073(8) .034(4) .025(6) .015(5)
C16B .050(5) .075(5) .093(8) .031(4) .011(5) .029(6)
C17 .0404(14) .0312(12) .0326(14) .0129(11) .0065(11) .0114(11)
C18 .0414(16) .0612(18) .0419(17) .0170(14) .0056(12) .0216(14)
C19 .0378(17) .084(2) .050(2) .0118(16) .0034(13) .0179(17)
C20 .0488(19) .0494(17) .061(2) .0047(14) .0198(15) .0151(15)
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 C20 . 1.704(3) yes
S1 C17 . 1.724(2) yes
F1 C3 . 1.361(3) yes
O1 C7 . 1.213(3) yes
O2 C11 . 1.315(3) yes
O2 C12 . 1.465(3) yes
O3 C11 . 1.194(3) yes
O4 C14 . 1.201(3) yes
O5 C14 . 1.318(3) yes
O5 C15B . 1.471(10) no
O5 C15A . 1.540(12) no
N1 C7 . 1.372(3) yes
N1 C6 . 1.442(3) yes
N1 C10 . 1.471(3) yes
C1 C6 . 1.370(4) ?
C1 C2 . 1.390(4) ?
C1 H1A . .9300 ?
C2 C3 . 1.354(5) ?
C2 H2A . .9300 ?
C3 C4 . 1.366(5) ?
C4 C5 . 1.379(4) ?
C4 H4A . .9300 ?
C5 C6 . 1.379(4) ?
C5 H5A . .9300 ?
C7 C8 . 1.503(4) yes
C8 C9 . 1.533(3) yes
C8 H8A . .9700 ?
C8 H8B . .9700 ?
C9 C17 . 1.497(3) yes
C9 C10 . 1.573(3) yes
C9 H9A . .9800 ?
C10 C11 . 1.531(3) yes
C10 C14 . 1.532(4) ?
C12 C13 . 1.453(5) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 H13A . .9600 ?
C13 H13B . .9600 ?
C13 H13C . .9600 ?
C15A C16A . 1.49(3) no
C15A H15A . .9700 ?
C15A H15B . .9700 ?
C16A H16A . .9600 ?
C16A H16B . .9600 ?
C16A H16C . .9600 ?
C15B C16B . 1.49(2) no
C15B H15C . .9700 ?
C15B H15D . .9700 ?
C16B H16D . .9600 ?
C16B H16E . .9600 ?
C16B H16F . .9600 ?
C17 C18 . 1.369(4) yes
C18 C19 . 1.419(4) yes
C18 H18A . .9300 ?
C19 C20 . 1.337(5) yes
C19 H19A . .9300 ?
C20 H20B . .9300 ?