2,2′-Disulfanediylbis(pyridine N-oxide)–hydrogen peroxide (1/1)
Lynch, Will; Padgett, Clifford W.; IUCrData 3 (2018) x180320–; doi:10.1107/S2414314618003206

data_1549019
_publ_section_title
;
 2,2&#x2032;-Disulfanediylbis(pyridine N-oxide)--hydrogen peroxide (1/1)
;
_journal_coeditor_code           HB4208
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180320
_journal_paper_doi               10.1107/S2414314618003206
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C10 H8 N2 O2 S2, H2 O2'
_chemical_formula_moiety         'C10 H8 N2 O2 S2, H2 O2'
_chemical_formula_sum            'C10 H10 N2 O4 S2'
_chemical_formula_weight         286.32
_chemical_name_systematic
;
2,2'-(Disulfanediyl)bis(pyridine <i>N</i>-oxide)--hydrogen peroxide (1/1)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.232(2)
_cell_length_b                   12.283(3)
_cell_length_c                   4.4010(10)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     607.2(2)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB mini CCD'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6396
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.418
_diffrn_reflns_theta_min         2.457
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       Prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.184
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.36(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0250P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                1316
_reflns_number_total             1386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4208sup1.cif
_cod_data_source_block           I
_cod_database_code               1549019
_cod_database_fobs_code          1549019
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              20376
_shelx_res_checksum              62235