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_2020975
_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          'C9 H9 N5, C5 H6 N2 O S, 0.5(C3 H7 N O)'
_chemical_formula_moiety         'C9 H9 N5, C5 H6 N2 O S, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C15.5 H18.5 N7.5 O1.5 S'
_chemical_formula_weight         365.93
_chemical_name_systematic
'5-Methyl-2-thiouracil--2,4-diamino-6-phenyl-1,3,5-triazine--<i>N</i>,<i>N</i>-dimethylformamide (2/2/1)'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.900(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1237(13)
_cell_length_b                   19.5259(14)
_cell_length_c                   16.7313(16)
_cell_measurement_reflns_used    10197
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      3.37
_cell_volume                     3568.5(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 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.1216
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28366
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.922
_diffrn_reflns_theta_min         3.367
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                4005
_reflns_number_total             6888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3230sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
;

2019-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C9 H9 N5), 2(C5 H6 N2 O S), C3 H7 N O'
_cod_original_formula_iupac      '2C9 H9 N5, 2C5 H6 N2 O S, C3 H7 N O'
_cod_original_formula_sum        'C31 H37 N15 O3 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     731.87
_cod_database_code               2020975
_cod_database_fobs_code          2020975
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              90770
_shelx_res_checksum              80892