#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101542.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_8101542
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year      1999
_publ_section_title
;
Crystal structure of 2'-fluorophenyl-2-ethylsulfonyl
acetate, C~10~H~11~FO~4~S
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Zukerman-Schpector, J.'
  'Olivato, Paulo R.'
  'Yreijo, Marcelo H.'
_chemical_formula_moiety  'C10 H11 F O4 S'
_chemical_formula_sum  'C10 H11 F O4 S'
_chemical_formula_weight  246.25
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
_cell_length_a  5.4166(5)
_cell_length_b  8.2886(8)
_cell_length_c  12.3390(10)
_cell_angle_alpha  90.00
_cell_angle_beta  92.180(10)
_cell_angle_gamma  90.00
_cell_volume  553.57(9)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.477
_diffrn_ambient_temperature  291(1)
_refine_ls_R_factor_obs  0.0375
_refine_ls_wR_factor_obs  0.0880
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S S -0.13875(17) 0.2462(2) 0.97406(8) 0.0331(3) Uani 1 2 d . . .
O1S O -0.2499(7) 0.3955(5) 0.9361(3) 0.0440(11) Uani 1 2 d . . .
O2S O -0.2614(7) 0.0990(5) 0.9424(3) 0.0461(11) Uani 1 2 d . . .
O1 O 0.2351(7) 0.3727(4) 0.7662(3) 0.0463(10) Uani 1 2 d . . .
O2 O 0.1202(11) 0.1170(6) 0.7571(3) 0.0779(17) Uani 1 2 d . . .
F1A F -0.1054(9) 0.5407(7) 0.6582(4) 0.0796(19) Uani 0.745(9) 2 d P A 1
F1B F 0.603(2) 0.244(3) 0.6636(9) 0.071(5) Uani 0.255(9) 2 d P A 2
C1 C 0.2431(9) 0.3831(6) 0.6538(4) 0.0426(12) Uani 1 2 d . A .
C2 C 0.0668(10) 0.4700(7) 0.5974(5) 0.0540(14) Uani 1 2 d . . .
H2 H -0.0621 0.5212 0.6346 0.073 Uiso 0.255 2 d P . .
C3 C 0.0701(12) 0.4865(9) 0.4876(5) 0.065(2) Uani 1 2 d . A .
H3 H -0.0512 0.5464 0.4505 0.078 Uiso 1 2 calc R . .
C4 C 0.2548(12) 0.4134(9) 0.4327(4) 0.0683(18) Uani 1 2 d . . .
H4 H 0.2586 0.4228 0.3577 0.082 Uiso 1 2 calc R A .
C5 C 0.4334(12) 0.3268(9) 0.4879(5) 0.0681(18) Uani 1 2 d . A .
H5 H 0.5586 0.2777 0.4503 0.082 Uiso 1 2 calc R . .
C6 C 0.4292(11) 0.3118(8) 0.5989(5) 0.0566(15) Uani 1 2 d . . .
H6 H 0.5546 0.2523 0.6366 0.072 Uiso 0.745 2 d P . .
C8 C 0.1701(8) 0.2323(9) 0.8094(3) 0.0395(11) Uani 1 2 d . . .
C9 C 0.1715(6) 0.2413(9) 0.9304(3) 0.0336(8) Uani 1 2 d . . .
H9A H 0.2585 0.3377 0.9551 0.040 Uiso 1 2 calc R . .
H9B H 0.2568 0.1483 0.9614 0.040 Uiso 1 2 calc R . .
C10 C -0.0980(7) 0.2518(10) 1.1169(3) 0.0414(10) Uani 1 2 d . . .
H10A H -0.0096 0.1562 1.1420 0.050 Uiso 1 2 calc R . .
H10B H -0.0008 0.3456 1.1383 0.050 Uiso 1 2 calc R . .
C11 C -0.3496(10) 0.2593(11) 1.1687(4) 0.0562(14) Uani 1 2 d . . .
H11A H -0.3265 0.2725 1.2457 0.084 Uiso 1 2 calc R . .
H11B H -0.4384 0.1611 1.1536 0.084 Uiso 1 2 calc R . .
H11C H -0.4419 0.3490 1.1392 0.084 Uiso 1 2 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S 0.0315(4) 0.0273(5) 0.0405(5) 0.0012(8) 0.0015(4) -0.0009(8)
O1S 0.042(2) 0.032(3) 0.057(3) 0.007(2) -0.005(2) 0.0071(19)
O2S 0.040(3) 0.036(3) 0.062(3) -0.005(2) 0.001(2) -0.011(2)
O1 0.067(2) 0.030(2) 0.043(2) 0.0025(17) 0.0043(17) -0.0133(19)
O2 0.142(5) 0.046(3) 0.047(2) -0.009(2) 0.014(3) -0.038(3)
F1A 0.076(3) 0.091(4) 0.072(3) -0.001(3) 0.009(2) 0.025(3)
F1B 0.069(8) 0.082(9) 0.063(8) 0.016(11) 0.011(6) 0.021(12)
C1 0.053(3) 0.038(3) 0.037(3) 0.002(2) 0.005(2) -0.010(3)
C2 0.058(3) 0.047(3) 0.058(3) 0.001(3) 0.003(3) -0.002(3)
C3 0.072(5) 0.066(4) 0.057(4) 0.016(3) -0.016(4) -0.006(4)
C4 0.093(5) 0.074(5) 0.038(3) 0.006(3) 0.012(3) -0.020(4)
C5 0.071(4) 0.078(4) 0.057(4) 0.001(3) 0.021(3) 0.001(4)
C6 0.058(3) 0.059(3) 0.053(3) 0.006(3) 0.002(3) -0.002(3)
C8 0.043(2) 0.034(3) 0.042(2) 0.003(3) 0.0017(17) 0.000(3)
C9 0.0319(18) 0.032(2) 0.036(2) 0.001(3) 0.0001(15) -0.004(3)
C10 0.042(2) 0.039(2) 0.043(2) -0.004(4) 0.0025(17) 0.009(4)
C11 0.067(3) 0.053(3) 0.050(3) 0.007(4) 0.020(2) 0.004(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S O2S 1.436(4) no
S O1S 1.447(4) no
S C10 1.769(4) no
S C9 1.785(4) no
O1 C8 1.333(7) no
O1 C1 1.392(6) no
O2 C8 1.179(7) no
C1 C2 1.366(7) no
C1 C6 1.370(8) no
C2 F1A 1.352(7) no
C2 C3 1.362(8) no
C3 C4 1.371(9) no
C4 C5 1.366(9) no
C5 C6 1.375(8) no
C6 F1B 1.334(14) no
C8 C9 1.495(5) no
C10 C11 1.528(6) no