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_2022261
_publ_section_title
;
 When solvent becomes reactant: a study of 6-aminothiocytosine derivatives
;
_journal_coeditor_code           ZO3006
_journal_issue                   10
_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          '[K (C4 H5 N4 O2 S)]'
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_chemical_formula_sum            'C4 H5 K N4 O2 S'
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_chemical_name_systematic
;
Poly[(\m-4,6-diaminopyrimidine-2-sulfinato)potassium(I)]
;
_space_group_crystal_system      triclinic
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;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
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_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2020)
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SHELXL2014 (Sheldrick, 2015b)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
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_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_min         3.236
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0408P)^2^+0.2579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1321
_reflns_number_total             1507
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2022261
_cod_database_fobs_code          2022261
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