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_2019880
_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
'C4 H8 N5 +, C5 H5 N2 O S -, C5 H6 N2 O S, 2C3 H7 N O'
_chemical_formula_moiety
'C4 H8 N5 +, C5 H5 N2 O S -, C5 H6 N2 O S, 2(C3 H7 N O)'
_chemical_formula_sum            'C20 H33 N11 O4 S2'
_chemical_formula_weight         555.69
_chemical_name_systematic
'2,4,6-Triaminopyrimidinium 6-methyl-2-thiouracilate--6-methyl-2-thiouracil--dimethylformamide (1/1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-1997
_cell_angle_alpha                90
_cell_angle_beta                 98.887(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2680(8)
_cell_length_b                   6.6000(4)
_cell_length_c                   25.043(2)
_cell_measurement_reflns_used    20998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.46
_cell_volume                     1350.16(19)
_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
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_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  0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.941
_diffrn_reflns_theta_min         2.470
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0434P)^2^+0.6067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2588
_reflns_number_total             2836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3578sup1.cif
_cod_data_source_block           V
_cod_database_code               2019880
_cod_database_fobs_code          2019880
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2.013