Absorption of SO2(g) by TDAE[O2SSO2](s) to Give TDAE[O2SS(O)2SO2](s): Related Reactions of [NR4]2[O2SSO2](s) (R = CH3, C2H5).
Decken, Andreas; Greer, Scott; Grein, Friedrich; Mailman, Aaron; Mueller, Birgit; Paulose, Tressia A. P.; Passmore, Jack; Rautiainen, J. Mikko; Richardson, Stephanie A.; Schriver, Melbourne J.; Whidden, Thomas K.; Inorganic chemistry 55 (2016) 5999–6009; doi:10.1021/acs.inorgchem.6b00488

data_4347691
_publ_section_title
;
 Absorption of SO2(g) by TDAE[O2SSO2](s) to Give TDAE[O2SS(O)2SO2](s):
 Related Reactions of [NR4]2[O2SSO2](s) (R = CH3, C2H5).
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5999
_journal_page_last               6009
_journal_paper_doi               10.1021/acs.inorgchem.6b00488
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C10 H24 N4, O6 S3, H2 O'
_chemical_formula_sum            'C10 H26 N4 O7 S3'
_chemical_formula_weight         410.53
_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   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.007(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.292(3)
_cell_length_b                   8.0306(18)
_cell_length_c                   17.404(4)
_cell_measurement_reflns_used    7262
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.186
_cell_measurement_theta_min      2.423
_cell_volume                     1864.8(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker AXS SMART1000/P4'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.526
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              K760
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             872
_exptl_crystal_recrystallization_method water/MeCN
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0380P)^2^+0.7818P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3627
_reflns_number_total             4172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00488_si_002.cif
_cod_data_source_block           jp100132
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347691
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-2
_shelx_res_checksum              3693
_shelx_hkl_checksum              62162