Four cocrystals of thymine with phenolic coformers: influence of the coformer on hydrogen bonding
Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan; Acta Crystallographica Section C Structural Chemistry 71 (2015) 602–; doi:10.1107/S2053229615011614

data_2020861
_publ_section_title
;
 Four cocrystals of thymine with phenolic coformers: influence of the
 coformer on hydrogen bonding
;
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              602
_journal_paper_doi               10.1107/S2053229615011614
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H6 N2 O2 , 2C6 H6 O3'
_chemical_formula_moiety         'C5 H6 N2 O2, 2(C6 H6 O3)'
_chemical_formula_sum            'C17 H18 N2 O8'
_chemical_formula_weight         378.33
_chemical_name_common            'Thymine--pyrogallol (1/2)'
_chemical_name_systematic
;
5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione--benzene-1,2,3-triol (1/2)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.218(3)
_cell_angle_beta                 99.189(3)
_cell_angle_gamma                108.549(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9652(13)
_cell_length_b                   10.2125(19)
_cell_length_c                   12.951(2)
_cell_measurement_reflns_used    5658
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.92
_cell_volume                     846.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9492
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.058
_diffrn_reflns_theta_min         1.622
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0811P)^2^+0.1267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                3295
_reflns_number_total             3876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3185sup1_IV.cif
_cod_data_source_block           IV
_cod_database_code               2020861
_cod_database_fobs_code          2020861
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              96270
_shelx_res_checksum              39599