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_2243132
_publ_section_title
;
 The crystal structures of two novel polymorphs of bis(oxonium)
 ethane-1,2-disulfonate
;
_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_systematic        'Bis(oxonium) ethane-1,2-disulfonate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.426(5)
_cell_angle_beta                 104.511(3)
_cell_angle_gamma                91.663(4)
_cell_formula_units_Z            1
_cell_length_a                   5.0371(3)
_cell_length_b                   5.5424(2)
_cell_length_c                   8.8188(4)
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      0.998
_cell_volume                     235.22(2)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
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HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
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Mercury (Macrae et al., 2008)
;
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enCIFer (Allen <i>et al.</i>,  2004)
;
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<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0867
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7504
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_diffrn_reflns_theta_min         2.416
_exptl_absorpt_coefficient_mu    0.575
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_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Columnar
_exptl_crystal_F_000             118
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.669
_refine_ls_extinction_coef       0.19(3)
_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   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.0186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                1192
_reflns_number_total             1708
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           II
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_shelx_hkl_checksum              32800
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