Cocrystals of 6-methyl-2-thiouracil: presence of the acceptor–donor–acceptor/donor–acceptor–donor synthon
Hützler, Wilhelm Maximilian; Egert, Ernst; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615002867

data_2019881
_publ_section_title
;
 Cocrystals of 6-methyl-2-thiouracil: presence of the
 acceptor--donor--acceptor/donor--acceptor--donor synthon
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615002867
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H6 N2 O S, C4 H6 N4 O, C3 H7 N O'
_chemical_formula_moiety         'C5 H6 N2 O S, C4 H6 N4 O, C3 H7 N O'
_chemical_formula_sum            'C12 H19 N7 O3 S'
_chemical_formula_weight         341.40
_chemical_name_systematic
;
6-Methyl-2-thiouracil--6-amino-3<i>H</i>-isocytosine--dimethylformamide
(1/1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-1997
_cell_angle_alpha                90
_cell_angle_beta                 115.534(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3559(6)
_cell_length_b                   30.068(2)
_cell_length_c                   8.1263(7)
_cell_measurement_reflns_used    22989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.86
_cell_volume                     1621.8(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and XP in SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL3013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12580
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.001
_diffrn_reflns_theta_min         2.859
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.345
_refine_ls_extinction_coef       0.052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL3013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.1661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2686
_reflns_number_total             3119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3578sup1.cif
_cod_data_source_block           VI
_cod_database_code               2019881
_cod_database_fobs_code          2019881
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2.013