Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates.
Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J.; Acta crystallographica. Section C, Structural chemistry 80 (2024) 734–741; doi:10.1107/S2053229624008787

data_2312651
_publ_section_title
;
 Structural insights into supramolecular interactions in isostructural
 salts of 2,4,6-triaminopyrimidinium with various heterocyclic
 carboxylates.
;
_journal_coeditor_code           OV3176
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              734
_journal_page_last               741
_journal_paper_doi               10.1107/S2053229624008787
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C4 H8 N5 +, C5 H2 Br O2 S -'
_chemical_formula_moiety         'C4 H8 N5 +, C5 H2 Br O2 S -'
_chemical_formula_sum            'C9 H10 Br N5 O2 S'
_chemical_formula_weight         332.19
_chemical_name_systematic
;
2,4,6-Triaminopyrimidinium 5-bromothiophene-2-carboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                77.558(5)
_cell_angle_beta                 86.820(5)
_cell_angle_gamma                78.896(5)
_cell_formula_units_Z            4
_cell_length_a                   8.4348(5)
_cell_length_b                   10.5501(7)
_cell_length_c                   14.0931(9)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.8
_cell_measurement_theta_min      3.2
_cell_volume                     1201.61(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae <i>et al.</i>, 2020)
and POVRay (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10725
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.772
_diffrn_reflns_theta_min         3.212
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.344
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.270
_refine_ls_extinction_coef       0.00064(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+1.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                4697
_reflns_number_total             4975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3176sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2312649--2312652.cif.'
_cod_database_code               2312651
_cod_database_fobs_code          2312651
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.702
_shelx_hkl_checksum              57691
_shelx_res_checksum              5458