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_2021984
_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, C3 H7 N O'
_chemical_formula_moiety         'C4 H6 N4 S, C3 H7 N O'
_chemical_formula_sum            'C7 H13 N5 O S'
_chemical_formula_weight         215.28
_chemical_name_common
;
6-Aminothiocytosine dimethylformamide monosolvate
;
_chemical_name_systematic
;
4,6-Diamino-1,2-dihydropyrimidine-2-thione dimethylformamide monosolvate
;
_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   geom
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 99.030(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7682(6)
_cell_length_b                   13.3671(13)
_cell_length_c                   16.5201(14)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    130.0(10)
_cell_measurement_theta_max      75.3960
_cell_measurement_theta_min      4.1490
_cell_volume                     2130.3(3)
_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                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_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_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9241
_diffrn_reflns_theta_full        67.403
_diffrn_reflns_theta_max         67.403
_diffrn_reflns_theta_min         4.276
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0869
_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^)+(0.0945P)^2^+3.8846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                2837
_reflns_number_total             3792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3742sup1.cif
_cod_data_source_block           1DMF
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021984
_cod_database_fobs_code          2021984
_shelx_hkl_checksum              30148
_shelx_res_checksum              12282