#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007072.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_2007072
loop_
_publ_author_name
'Longridge, John J.'
'Rawson, Jeremy M.'
'Feeder, Neil'
'Raithby, Paul R.'
_publ_section_title
;
The First Structural Characterization of a Sulfoximidium Salt
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              398
_journal_page_last               399
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C12 H12 N O S) + , H S O4 -'
_chemical_formula_moiety         'C12 H12 N S O, H S O4'
_chemical_formula_sum            'C12 H13 N O5 S2'
_chemical_formula_weight         315.35
_chemical_name_common            'diphenylsulfoximidium hydrogen sulfate'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.713(14)
_cell_angle_beta                 107.873(13)
_cell_angle_gamma                67.784(14)
_cell_formula_units_Z            2
_cell_length_a                   8.900(2)
_cell_length_b                   11.508(2)
_cell_length_c                   7.7675(10)
_cell_measurement_temperature    293(2)
_cell_volume                     700.4(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.495
_refine_ls_R_factor_obs          .0357
_refine_ls_wR_factor_obs         .0896
_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               2007072
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 .0406(3) .0387(2) .0438(3) -.0118(2) .0115(2) .0006(2)
O1 .0531(9) .0598(9) .0616(9) -.0111(7) .0233(7) -.0125(7)
N2 .0551(10) .0502(10) .0482(10) -.0262(8) .0027(8) .0110(8)
C11 .0376(9) .0337(8) .0439(10) -.0126(7) .0096(7) .0026(7)
C12 .0381(10) .0484(11) .0509(11) -.0085(8) .0116(8) .0009(9)
C13 .0558(12) .0524(12) .0532(12) -.0150(10) .0216(10) -.0074(9)
C14 .0585(13) .0590(13) .0513(12) -.0258(11) .0087(10) -.0055(10)
C15 .0402(11) .0661(14) .0715(15) -.0178(11) .0012(10) -.0050(12)
C16 .0376(10) .0467(11) .0644(13) -.0102(9) .0127(9) -.0053(9)
C21 .0500(11) .0385(9) .0420(10) -.0193(8) .0088(8) .0005(7)
C22 .0746(15) .0405(10) .0513(12) -.0205(10) .0192(11) -.0036(9)
C23 .124(3) .0527(13) .0626(15) -.053(2) .032(2) -.0088(11)
C24 .097(2) .091(2) .0582(14) -.067(2) .0199(14) -.0045(13)
C25 .0581(14) .081(2) .073(2) -.0347(13) .0138(12) .0085(13)
C26 .0503(12) .0477(11) .0689(14) -.0202(10) .0121(10) .0046(10)
S2 .0375(2) .0550(3) .0408(3) -.0199(2) .0013(2) .0030(2)
O2 .056(3) .0497(13) .075(2) -.022(2) .002(2) -.0002(12)
O3 .065(2) .063(2) .043(2) -.0395(14) .006(2) -.001(2)
O4 .0417(11) .077(4) .0548(12) -.024(2) .0155(8) -.007(2)
O5 .0424(15) .103(3) .040(2) -.0272(15) .0081(12) .008(2)
O2A .056(3) .0497(13) .075(2) -.022(2) .002(2) -.0002(12)
O3A .065(2) .063(2) .043(2) -.0395(14) .006(2) -.001(2)
O4A .0417(11) .077(4) .0548(12) -.024(2) .0155(8) -.007(2)
O5A .0424(15) .103(3) .040(2) -.0272(15) .0081(12) .008(2)
O2B .056(3) .0497(13) .075(2) -.022(2) .002(2) -.0002(12)
O3B .065(2) .063(2) .043(2) -.0395(14) .006(2) -.001(2)
O4B .0417(11) .077(4) .0548(12) -.024(2) .0155(8) -.007(2)
O5B .0424(15) .103(3) .040(2) -.0272(15) .0081(12) .008(2)
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 .14177(6) .18444(4) -.24809(6) .04208(14) Uani d . 1 . S
O1 .2794(2) .08760(15) -.2962(2) .0603(4) Uani d . 1 . O
N2 .0386(2) .3091(2) -.3662(3) .0514(4) Uani d . 1 . N
H2A -.042(3) .310(2) -.474(3) .062 Uiso d . 1 . H
H2B .087(3) .363(2) -.360(3) .062 Uiso d . 1 . H
C11 .2207(2) .2356(2) -.0320(2) .0390(4) Uani d . 1 . C
C12 .1122(3) .3251(2) .0495(3) .0484(5) Uani d . 1 . C
H12 -.005(3) .3595(9) -.0094(15) .058 Uiso calc R 1 . H
C13 .1790(3) .3625(2) .2183(3) .0544(5) Uani d . 1 . C
H13 .113(2) .4179(17) .2712(16) .065 Uiso calc R 1 . H
C14 .3515(3) .3125(2) .3040(3) .0571(5) Uani d . 1 . C
H14 .3923(13) .3370(8) .409(3) .069 Uiso calc R 1 . H
C15 .4579(3) .2237(2) .2224(3) .0638(6) Uani d . 1 . C
H15 .570(3) .1916(10) .2792(18) .077 Uiso calc R 1 . H
C16 .3941(3) .1834(2) .0540(3) .0521(5) Uani d . 1 . C
H16 .4675(19) .1209(16) -.0023(15) .063 Uiso calc R 1 . H
C21 -.0166(3) .1273(2) -.2509(3) .0437(4) Uani d . 1 . C
C22 .0295(3) -.0022(2) -.2442(3) .0558(5) Uani d . 1 . C
H22 .125(3) -.0482(15) -.2376(4) .067 Uiso calc R 1 . H
C23 -.0922(4) -.0494(3) -.2494(3) .0729(8) Uani d . 1 . C
H23 -.0673(11) -.125(3) -.2459(4) .087 Uiso calc R 1 . H
C24 -.2545(4) .0294(3) -.2603(3) .0729(8) Uani d . 1 . C
H24 -.336(3) -.0041(11) -.2657(4) .087 Uiso calc R 1 . H
C25 -.2995(3) .1577(3) -.2634(4) .0688(7) Uani d . 1 . C
H25 -.413(3) .2119(17) -.2678(4) .083 Uiso calc R 1 . H
C26 -.1798(3) .2074(2) -.2602(3) .0560(5) Uani d . 1 . C
H26 -.2067(9) .287(2) -.2640(3) .067 Uiso calc R 1 . H
S2 -.28985(6) .45773(5) -.75905(6) .04587(15) Uani d . 1 . S
O2 -.2167(8) .3277(4) -.6978(7) .0637(13) Uani d PD .74(2) . O
O3 -.2030(7) .5316(5) -.6334(8) .0546(9) Uani d PD .74(2) . O
O4 -.4753(5) .5149(7) -.7556(7) .0572(13) Uani d PD .74(2) . O
O5 -.2865(6) .4742(5) -.9450(7) .0620(10) Uani d PD .74(2) . O
O2A -.249(3) .3477(15) -.648(2) .0637(13) Uani d PD .175(9) . O
O3A -.182(2) .5146(17) -.684(2) .0546(9) Uani d PD .175(9) . O
O4A -.462(3) .541(2) -.768(3) .0572(13) Uani d PD .175(9) . O
O5A -.2942(15) .4151(18) -.9368(16) .0620(10) Uani d PD .175(9) . O
O2B -.173(5) .329(3) -.706(6) .0637(13) Uani d PD .09(2) . O
O3B -.241(5) .557(3) -.687(5) .0546(9) Uani d PD .09(2) . O
O4B -.469(4) .473(4) -.770(5) .0572(13) Uani d PD .09(2) . O
O5B -.315(5) .464(4) -.986(5) .0620(10) Uani d PD .09(2) . O
H4A -.542(4) .519(3) -.853(4) .080 Uiso d . 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 O1 . 1.436(2) yes
S1 N2 . 1.564(2) yes
S1 C11 . 1.756(2) yes
S1 C21 . 1.761(2) yes
N2 H2A . .92(2) ?
N2 H2B . .86(3) ?
C11 C12 . 1.382(3) ?
C11 C16 . 1.386(3) ?
C12 C13 . 1.371(3) ?
C12 H12 . .93(2) ?
C13 C14 . 1.378(3) ?
C13 H13 . .86(2) ?
C14 C15 . 1.369(3) ?
C14 H14 . .86(3) ?
C15 C16 . 1.376(3) ?
C15 H15 . .90(3) ?
C16 H16 . .95(2) ?
C21 C26 . 1.378(3) ?
C21 C22 . 1.388(3) ?
C22 C23 . 1.373(4) ?
C22 H22 . .80(3) ?
C23 C24 . 1.365(4) ?
C23 H23 . .82(3) ?
C24 C25 . 1.376(4) ?
C24 H24 . .93(3) ?
C25 C26 . 1.380(3) ?
C25 H25 . .96(3) ?
C26 H26 . .86(3) ?
S2 O3A . 1.32(2) ?
S2 O3B . 1.38(3) ?
S2 O5A . 1.421(12) ?
S2 O2 . 1.442(4) ?
S2 O2B . 1.45(3) ?
S2 O4A . 1.45(2) ?
S2 O2A . 1.46(2) ?
S2 O3 . 1.473(4) ?
S2 O5 . 1.483(4) ?
S2 O4B . 1.51(3) ?
S2 O4 . 1.537(4) ?
S2 O5B . 1.71(4) ?
O2 O2A . .54(2) ?
O4 H4A . .79(3) ?
O5 O5A . .72(2) ?
O2A O2B . .88(5) ?
O3A O3B . .56(4) ?
O4A O4B . .81(5) ?
O4A H4A . .90(4) ?
O5A O5B . .64(4) ?
O4B H4A . .81(4) ?