Three peroxomorphic H2O2 adducts of antibiotic furacin: the first cases of 2D hydrogen-bonded peroxide layers and concerted flip-flop hydrogen disorder of peroxide species
Churakov, Andrei V.; CrystEngComm 26 (2024) 5996–6002; doi:10.1039/D4CE00822G

data_7249410
_publ_section_title
;
 Three peroxomorphic H2O2 adducts of antibiotic furacin: the first cases
 of 2D hydrogen-bonded peroxide layers and concerted flip-flop hydrogen
 disorder of peroxide species
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              5996
_journal_page_last               6002
_journal_paper_doi               10.1039/D4CE00822G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C6 H6 N4 O4, H2 O2'
_chemical_formula_sum            'C6 H8 N4 O6'
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_audit_update_record
;
2023-07-04 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
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_exptl_crystal_size_min          0.040
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2228
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0370
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_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^)+(0.0383P)^2^+0.3966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1987
_reflns_number_total             2228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00822g3.cif
_cod_data_source_block           a1
_cod_depositor_comments
'Adding full bibliography for 7249410--7249412.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249410
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              6552
_shelx_hkl_checksum              2645