Solvent influence on the crystal packing of 6-aminothiocytosine
Grześkiewicz, Anita M.; Ostrowska, Agata; Kubicki, Maciej; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620001692

data_2021983
_publ_section_title
;
 Solvent influence on the crystal packing of 6-aminothiocytosine
;
_journal_coeditor_code           SK3742
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620001692
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C4 H6 N4 S'
_chemical_formula_moiety         'C4 H6 N4 S'
_chemical_formula_sum            'C4 H6 N4 S'
_chemical_formula_weight         142.19
_chemical_name_common
;
6-Aminothiocytosine
;
_chemical_name_systematic
;
4,6-Diamino-1,2-dihydropyrimidine-2-thione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 129.196(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7038(3)
_cell_length_b                   10.53860(10)
_cell_length_c                   15.3898(4)
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    130.0(10)
_cell_measurement_theta_max      75.2850
_cell_measurement_theta_min      5.5870
_cell_volume                     1219.70(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020) and
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130.0(10)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Rigaku OD SuperNova Single source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8624
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.594
_diffrn_reflns_theta_min         5.602
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0546P)^2^+0.5044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                2411
_reflns_number_total             2498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3742sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021983
_cod_database_fobs_code          2021983
_shelx_hkl_checksum              34048
_shelx_res_checksum              52251
_shelxl_version_number           .2013