Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
Hützler, Wilhelm Maximilian; Bolte, Michael; Acta Crystallographica Section C 74 (2018) 21–30; doi:10.1107/S2053229617017181

data_2020977
_publ_section_title
;
 Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              21
_journal_page_last               30
_journal_paper_doi               10.1107/S2053229617017181
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '2C5 H6 N2 O S, 2C4 H6 N4 O, C4 H9 N O'
_chemical_formula_moiety         '2(C5 H6 N2 O S), 2(C4 H6 N4 O), C4 H9 N O'
_chemical_formula_sum            'C22 H33 N13 O5 S2'
_chemical_formula_weight         623.73
_chemical_name_systematic
'5-Methyl-2-thiouracil--6-amino-3<i>H</i>-isocytosine--<i>N</i>,<i>N</i>-dimethylacetamide (2/2/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.037(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.530(3)
_cell_length_b                   8.7478(9)
_cell_length_c                   14.2006(16)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      3.53
_cell_volume                     2858.7(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 (Version 3.9, Macrae <i>et al.</i>,  2008) and XP in
SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS II two-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11932
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.953
_diffrn_reflns_theta_min         3.533
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                1896
_reflns_number_total             2766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3230sup1.cif
_cod_data_source_block           V
_cod_database_code               2020977
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              82826
_shelx_res_checksum              98010
_cod_database_fobs_code 2020977