Crystal structure of bis(1,4-diazabicyclo[2.2.2]octan-1-ium) thiosulfate dihydrate
Seck, Gorgui Awa; Sene, Aboubacary; Diop, Libasse; Maris, Thierry; Acta Crystallographica Section E 72 (2016) 273–275; doi:10.1107/S2056989016001535

data_2020412
_publ_section_title
;
 Crystal structure of bis(1,4-diazabicyclo[2.2.2]octan-1-ium) thiosulfate
 dihydrate
;
_journal_coeditor_code           WM5264
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              273
_journal_page_last               275
_journal_paper_doi               10.1107/S2056989016001535
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '2C6 H13 N2 +, S2 O3 2-, 2H2 O'
_chemical_formula_moiety         '2(C6 H13 N2 +), O3 S2 2-, 2(H2 O)'
_chemical_formula_sum            'C12 H30 N4 O5 S2'
_chemical_formula_weight         374.52
_chemical_name_systematic
;
Bis(1,4-diazabicyclo[2.2.2]octan-1-ium) thiosulfate dihydrate
;
_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'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                105.9510(10)
_cell_angle_beta                 92.0650(10)
_cell_angle_gamma                96.5500(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5063(2)
_cell_length_b                   10.5966(3)
_cell_length_c                   13.2066(4)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.657
_cell_measurement_theta_min      3.036
_cell_volume                     867.59(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and
<i>publCIF</i> (Westrip,  2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24479
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.625
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.3107
_exptl_absorpt_correction_T_min  0.1697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.2876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3865
_reflns_number_total             3965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5264sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020412.cif.'
_cod_database_code               2020412
_cod_database_fobs_code          2020412
_shelx_estimated_absorpt_t_min   0.431
_shelx_estimated_absorpt_t_max   0.890
_shelx_hkl_checksum              92783
_shelx_res_checksum              27549