<i>cis</i>,<i>trans</i>-3,3'-Sulfinylbis(acrylic acid)
Webb, T.R.; Ho, Z.-C.; Livant, P.; Acta Crystallographica Section C 51 (1995) 304–306; doi:10.1107/S0108270194005457

data_2010437
_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_paper_doi               10.1107/S0108270194005457
_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_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0649
_reflns_number_observed          1192
_reflns_number_total             1400
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            bk1034.cif
_cod_data_source_block           bk1034_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        791.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H6 O5 S1'
_cod_database_code               2010437