The crystal structures of two novel polymorphs of bis(oxonium) ethane-1,2-disulfonate
Mazurek, Jaroslaw; Fernandez-Casares, Ana; Acta Crystallographica Section E 75 (2019) 1586–1589; doi:10.1107/S2056989019013367

data_2243131
_publ_section_title
;
 The crystal structures of two novel polymorphs of bis(oxonium)
 ethane-1,2-disulfonate
;
_journal_coeditor_code           LH5920
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1586
_journal_page_last               1589
_journal_paper_doi               10.1107/S2056989019013367
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '2H3 O +, C2 H4 O6 S2 2-'
_chemical_formula_moiety         '2(H3 O +), C2 H4 O6 S2 2-'
_chemical_formula_sum            'C2 H10 O8 S2'
_chemical_formula_weight         226.22
_chemical_name_common            'Ethane-1,2-disulfonate monohydrate'
_chemical_name_systematic        'Bis(oxonium) ethane-1,2-disulfonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
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_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.148(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8050(3)
_cell_length_b                   8.3566(6)
_cell_length_c                   8.7433(6)
_cell_measurement_reflns_used    11538
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      0.998
_cell_volume                     422.43(5)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
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HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
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enCIFer (Allen <i>et al.</i>,  2004)
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_computing_structure_refinement
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<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17906
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_diffrn_reflns_theta_min         3.379
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_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       Prism
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.932
_refine_ls_extinction_coef       0.20(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.1864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                1768
_reflns_number_total             1848
_reflns_threshold_expression     'I > 2\s(I)'
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