Crystal structure of zwitterionic 3,3'-[1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate) dihydrate
Udvardy, Antal; De, Sourav; Gál, Tamás Gyula; Papp, Gábor; Czégéni, Csilla Eniko; Joó, Ferenc; Acta Crystallographica Section E 76 (2020) 1353–1356; doi:10.1107/S2056989020009779

data_2243511
_publ_section_title
;
 Crystal structure of zwitterionic
 3,3'-[1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate)
 dihydrate
;
_journal_coeditor_code           WM5571
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1353
_journal_page_last               1356
_journal_paper_doi               10.1107/S2056989020009779
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C16 H26 N4 O6 S2, 2H2 O'
_chemical_formula_moiety         'C16 H26 N4 O6 S2, 2(H2 O)'
_chemical_formula_sum            'C16 H30 N4 O8 S2'
_chemical_formula_weight         470.56
_chemical_name_common
;
bis(propanosulfonate)-N,N-butyl-bis(imidazole) dihydrate
;
_chemical_name_systematic
'3,3'-[1,1'-(Butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate) dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.860(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6085(4)
_cell_length_b                   18.1641(11)
_cell_length_c                   10.6884(7)
_cell_measurement_reflns_used    8513
_cell_measurement_temperature    299.82
_cell_measurement_theta_max      70.02
_cell_measurement_theta_min      4.84
_cell_volume                     1078.63(12)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009),
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      299.82
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8276
_diffrn_reflns_theta_full        66.781
_diffrn_reflns_theta_max         66.781
_diffrn_reflns_theta_min         4.834
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.8877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1483
_reflns_number_total             1841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5571sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243511
_cod_database_fobs_code          2243511
_shelx_estimated_absorpt_t_min   0.615
_shelx_estimated_absorpt_t_max   0.832
_shelx_hkl_checksum              6858
_shelx_res_checksum              23321