Bis(diisopropylammonium) thiosulfate and bis(<i>tert</i>-butylammonium) thiosulfate
Okuniewski, Andrzej; Chojnacki, Jaroslaw; Baranowska, Katarzyna; Becker, Barbara; Acta Crystallographica Section C 69 (2013) 195–198; doi:10.1107/S0108270113001327

data_2018772
_publ_section_title
;
 Bis(diisopropylammonium) thiosulfate and bis(<i>tert</i>-butylammonium)
 thiosulfate
;
_journal_coeditor_code           DT3017
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              195
_journal_page_last               198
_journal_paper_doi               10.1107/S0108270113001327
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C6 H16 N +, S2 O3 2-'
_chemical_formula_moiety         '2(C6 H16 N +), O3 S2 2-'
_chemical_formula_sum            'C12 H32 N2 O3 S2'
_chemical_formula_weight         316.52
_chemical_name_systematic
;
Bis(diisopropylammonium) thiosulfate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.657(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6437(3)
_cell_length_b                   9.5322(3)
_cell_length_c                   21.8594(8)
_cell_measurement_reflns_used    13303
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7999
_cell_measurement_theta_min      2.328
_cell_volume                     1792.30(11)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Sapphire2, large Be window)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18736
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2010), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.4213
_exptl_crystal_size_mid          0.3825
_exptl_crystal_size_min          0.3118
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3162
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.5638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2858
_reflns_number_total             3162
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dt3017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018772
_cod_database_fobs_code          2018772