Structural characterization of protonated benzeneseleninic acid, the dihydroxyselenonium ion
Sørensen, Henning Osholm; Stuhr-Hansen, Nicolai; Henriksen, Lars; Larsen, Sine; Acta Crystallographica Section B 56 (2000) 1029–1034; doi:10.1107/S0108768100010697

data_2102201
_publ_section_title
;
 Structural characterization of protonated benzeneseleninic acid, the
 dihydroxyselenonium ion
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1029
_journal_page_last               1034
_journal_paper_doi               10.1107/S0108768100010697
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C6 H7 O2 Se1 +,C7 H7 O3 S1 -'
_chemical_formula_sum            'C13 H14 O5 S Se'
_chemical_formula_weight         361.26
_chemical_name_systematic
; 
 dihydroxy phenylselenonium 4-methylphenyl sulfonate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.547(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   16.0925(19)
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_cell_measurement_theta_max      42.30
_cell_measurement_theta_min      39.49
_cell_volume                     1406.9(4)
_computing_cell_refinement       'Enraf-Nonius XPRESS'
_computing_data_collection       'Enraf-Nonius XPRESS'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       '\w - 2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_theta_full        74.87
_diffrn_reflns_theta_max         74.87
_diffrn_reflns_theta_min         4.05
_diffrn_standards_decay_%        9.9
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    5.165
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(DeTitta, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.36
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_refine_diff_density_max         0.441
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.386
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2820
_reflns_number_total             2906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os0057.cif
_cod_data_source_block           TOL
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1407.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102201
_cod_database_fobs_code          2102201