Bis[ethyl(2-hydroxyethyl)azanium] 2,2'-disulfanediyldibenzoate
Broker, Grant A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o705–; doi:10.1107/S1600536810006781

data_2225418
_publ_section_title
;
 Bis[ethyl(2-hydroxyethyl)azanium] 2,2'-disulfanediyldibenzoate
;
_journal_coeditor_code           ZS2030
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o705
_journal_paper_doi               10.1107/S1600536810006781
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C4 H12 N O +, C14 H8 O4 S2 2-'
_chemical_formula_moiety         '2(C4 H12 N O +), C14 H8 O4 S2 2-'
_chemical_formula_sum            'C22 H32 N2 O6 S2'
_chemical_formula_weight         484.64
_chemical_name_systematic
;
Ethyl(2-hydroxyethyl)azanium 2,2'-disulfanediyldibenzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 119.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.949(5)
_cell_length_b                   8.2429(16)
_cell_length_c                   14.766(3)
_cell_measurement_reflns_used    5747
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.6
_cell_volume                     2423.9(11)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'<i>ORTEPII</i> (Johnson, 1976) and <i>DIAMOND</i> (Brandenburg, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Rigaku AFC12\K/SATURN724 CCD-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7823
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         3.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+1.6814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                2367
_reflns_number_total             2503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225418
_cod_database_fobs_code          2225418