Five pseudopolymorphs of 6-amino-2-thiouracil: absence of N—H···S hydrogen bonds
Hützler, Wilhelm Maximilian; Bolte, Michael; Acta Crystallographica Section C 69 (2013) 93–100; doi:10.1107/S010827011204930X

data_2018745
_publ_section_title
;
 Five pseudopolymorphs of 6-amino-2-thiouracil: absence of
 N---H&#x00B7;&#x00B7;&#x00B7;S hydrogen bonds
;
_journal_coeditor_code           FG3285
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              93
_journal_page_last               100
_journal_paper_doi               10.1107/S010827011204930X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C4 H5 N3 O S, 2C3 H7 N O'
_chemical_formula_moiety         'C4 H5 N3 O S, 2(C3 H7 N O)'
_chemical_formula_sum            'C10 H19 N5 O3 S'
_chemical_formula_weight         289.36
_chemical_name_systematic
;
6-Amino-2-thiouracil dimethylformamide disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 89.466(17)
_cell_angle_gamma                76.691(17)
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_cell_length_b                   12.037(3)
_cell_length_c                   15.390(3)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      3.43
_cell_volume                     1458.2(6)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11063
_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         3.43
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_exptl_absorpt_correction_T_min  0.9330
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1932
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5428
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           Ia
_cod_original_cell_volume        1458.2(5)
_cod_database_code               2018745
_cod_database_fobs_code          2018745