#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010437
loop_
_publ_author_name
'Webb, T. R.'
'Ho, Z.-C.'
'Livant, P.'
_publ_section_title
;
 <i>cis</i>,<i>trans</i>-3,3'-Sulfinylbis(acrylic acid)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              304
_journal_page_last               306
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H6 O5 S1'
_chemical_formula_sum            'C6 H6 O5 S'
_chemical_formula_weight         190.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.07(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.782(2)
_cell_length_b                   18.164(5)
_cell_length_c                   7.531(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294
_cell_measurement_theta_max      10
_cell_measurement_theta_min      4
_cell_volume                     790.9(4)
_diffrn_measurement_device       'Nicolet/Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3099
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '<2 from mean'
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       'clear plates'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    'Riding model, fixed isotropic U for H atoms'
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1192
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_wR_factor_obs         0.0649
_reflns_number_observed          1192
_reflns_number_total             1400
_reflns_observed_criterion       F~o~>4\s(F~o~)
_[local]_cod_data_source_file    bk1034.cif
_[local]_cod_data_source_block   bk1034_structure_1_of_1
_[local]_cod_chemical_formula_sum_orig 'C6 H6 O5 S1'
_cod_original_cell_volume        791.0(4)
_cod_database_code               2010437
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S .26850(10) .35260(10) .72640(10) .0320(10)
O1 .3847(4) .28090(10) .7717(3) .0400(10)
C1 .2587(5) .3571(2) .4925(4) .0320(10)
C2 .3218(5) .3016(2) .3919(4) .0340(10)
C3 .2953(5) .3064(2) .1965(4) .0320(10)
O2 .1999(4) .35700(10) .1212(3) .0400(10)
O3 .3870(4) .25100(10) .1117(3) .0440(10)
C4 .4940(5) .4193(2) .7489(4) .0380(10)
C5 .4642(5) .4900(2) .7733(4) .0420(10)
C6 .2316(5) .5234(2) .7727(4) .0420(10)
O4 .0623(4) .49270(10) .7156(4) .0550(10)
O5 .2306(4) .59040(10) .8383(5) .0630(10)
H1 .2061 .4016 .4371 .080
H2 .3840 .2580 .4458 .080
H3 .3934 .2589 .0005 .050
H4 .6504 .4018 .7425 .080
H5 .5966 .5210 .7915 .080
H6 .0905 .6043 .8453 .050
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 S C1 106.30(10) yes
S C1 C2 122.2(2) yes
C1 C2 C3 120.0(3) yes
C2 C3 O2 123.7(3) yes
C2 C3 O3 113.6(2) yes
O2 C3 O3 122.7(3) yes
C1 S C4 94.90(10) yes
O1 S C4 103.80(10) yes
S C4 C5 125.6(2) yes
C4 C5 C6 121.5(3) yes
C5 C6 O4 123.5(3) yes
C5 C6 O5 112.6(3) yes
O4 C6 O5 123.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S O1 1.504(2) yes
S C1 1.764(3) yes
S C4 1.788(3) yes
C1 C2 1.312(4) yes
C4 C5 1.309(4) yes
C2 C3 1.482(4) yes
C5 C6 1.475(4) yes
C3 O2 1.213(3) yes
C6 O4 1.205(4) yes
C3 O3 1.304(4) yes
C6 O5 1.315(4) yes