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_2022258
_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          'C8 H10 N8 S2'
_chemical_formula_moiety         'C8 H10 N8 S2'
_chemical_formula_sum            'C8 H10 N8 S2'
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_chemical_name_systematic
;
2,2'-Disulfanediylbis(pyrimidine-4,6-diamine)
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C -2yc'
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_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.777(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3766(3)
_cell_length_b                   10.7745(2)
_cell_length_c                   9.2050(2)
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    130.0(10)
_cell_measurement_theta_max      75.8470
_cell_measurement_theta_min      5.5060
_cell_volume                     1186.90(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130.0(10)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku SuperNova Single Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.064
_diffrn_reflns_theta_min         5.525
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74487
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.233
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 640 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.009(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1888
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0346P)^2^+0.7075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                1877
_reflns_number_total             1888
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2022258
_shelx_hkl_checksum              25859
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