When solvent becomes reactant: a study of 6-aminothiocytosine derivatives
Grześkiewicz, Anita M.; Ostrowska, Agata; Borzylo, Dmytro; Kubicki, Maciej; Acta Crystallographica Section C 76 (2020) 992–999; doi:10.1107/S2053229620012504

data_2022259
_publ_section_title
;
 When solvent becomes reactant: a study of 6-aminothiocytosine derivatives
;
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_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              992
_journal_page_last               999
_journal_paper_doi               10.1107/S2053229620012504
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C9 H12 N8 S2'
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_chemical_formula_sum            'C9 H12 N8 S2'
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_chemical_name_systematic
;
2,2'-[Methanediylbis(sulfanediyl)]bis(pyrimidine-4,6-diamine)
;
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;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
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SHELXL2014 (Sheldrick, 2015b)
;
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SHELXL2014 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
;
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'Rigaku SuperNova Single Source diffractometer with an Atlas detector'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
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_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 436 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.001(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
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_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^)+(0.0386P)^2^+2.5037P] where P=(Fo^2^+2Fc^2^)/3'
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