Hydrogen peroxide production via a redox reaction of N,N'-dimethyl-2,6-diaza-9,10-anthraquinonediium by addition of bisulfite.
Kolesnichenko, Igor V.; Escamilla, P. Rogelio; Michael, Jason A.; Lynch, Vincent M.; Vanden Bout, David A.; Anslyn, Eric V.; Chemical communications (Cambridge, England) 54 (2018) 11204–11207; doi:10.1039/c8cc05548c

data_7122341
_publ_section_title
;
 Hydrogen peroxide production via a redox reaction of
 N,N'-dimethyl-2,6-diaza-9,10-anthraquinonediium by addition of bisulfite.
;
_journal_issue                   79
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11204
_journal_page_last               11207
_journal_paper_doi               10.1039/c8cc05548c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C14 H14 N2 O2 2+, 2 Cl 1-'
_chemical_formula_sum            'C14 H14 Cl2 N2 O2'
_chemical_formula_weight         313.17
_chemical_name_common            DAAQH2
_chemical_name_systematic
N,N?-Dimethyl-2,6-Diaza-9,10-Anthrahydroquinonediium
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_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'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-07-10 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 CCD'
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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;
CrysAlisPro 1.171.38.27t (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0429
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1282
_reflns_number_total             1304
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7122341.cif.'
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_shelx_estimated_absorpt_t_min   0.418
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