The salt–cocrystal spectrum in salicylic acid–adenine: the influence of crystal structure on proton-transfer balance
Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan; Acta Crystallographica Section C 75 (2019) 412–421; doi:10.1107/S2053229619003127

data_2021539
_publ_section_title
;
 The salt--cocrystal spectrum in salicylic acid--adenine: the influence of
 crystal structure on proton-transfer balance
;
_journal_coeditor_code           KY3165
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              412
_journal_page_last               421
_journal_paper_doi               10.1107/S2053229619003127
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'C5 H6 N5 +, C7 H5 O3 -, 2C5 H5 N5, C7 H6 O3, 2H2 O'
_chemical_formula_moiety
'C5 H6 N5 +, C7 H5 O3 -, 2(C5 H5 N5), C7 H6 O3, 2(H2 O)'
_chemical_formula_sum            'C29 H31 N15 O8'
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_chemical_name_systematic
;
Adeninium salicylate--adenine--salicylic acid--water (1/2/1/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_computing_cell_refinement
;
CrysAlis RED (Rigaku OD, 2015)
;
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;
CrysAlis CCD (Rigaku OD, 2015)
;
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CrysAlis RED (Rigaku OD, 2015)
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DIAMOND (Brandenburg & Putz, 2006)
;
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SHELXL2014 (Sheldrick, 2015b)
;
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SHELXL2018 (Sheldrick, 2015b)
;
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SHELXT (Sheldrick, 2015a)
;
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
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_refine_ls_R_factor_gt           0.0746
_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^)+(0.0152P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 2021538--2021539.cif.'
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