Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid
Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 71 (2015) –; doi:10.1107/S2052520615001729

data_2019910
_publ_section_title
;
 Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and
 thiobarbituric acid
;
_journal_coeditor_code           ZB5044
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520615001729
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C4 H3 N2 O2 S, C6 H10 N3, 3(H2 O)'
_chemical_formula_sum            'C10 H19 N5 O5 S'
_chemical_formula_weight         321.36
_chemical_name_systematic
;
2-amino-4,6-dimethyl pyrimidin-1-ium thiobarbiturate trihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.9210(10)
_cell_angle_beta                 115.4030(10)
_cell_angle_gamma                108.2410(10)
_cell_formula_units_Z            4
_cell_length_a                   12.0229(2)
_cell_length_b                   12.1092(3)
_cell_length_c                   13.2095(2)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      1.8
_cell_volume                     1553.23(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008)
and POVRay (Cason, 2004)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35282
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.266
_refine_ls_extinction_coef       0.0064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         9216
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+0.3408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                6027
_reflns_number_total             9216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5044sup1.cif
_cod_data_source_block           AMPYTBA
_cod_original_cell_volume        1553.23(5)
_cod_database_code               2019910
_cod_database_fobs_code          2019910