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_2312649
_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 +, C11 H10 N O2 -, C11 H11 N O2'
_chemical_formula_moiety         'C4 H8 N5 +, C11 H10 N O2 -, C11 H11 N O2'
_chemical_formula_sum            'C26 H29 N7 O4'
_chemical_formula_weight         503.56
_chemical_name_systematic
;
2,4,6-Triaminopyrimidinium 3-(indol-3-yl)propionate--3-(indol-3-yl)propionic
acid (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 92.790(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6392(3)
_cell_length_b                   13.4963(7)
_cell_length_c                   31.968(2)
_cell_measurement_reflns_used    15769
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      41.2
_cell_measurement_theta_min      3.0
_cell_volume                     2430.1(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            17370
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.965
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0357P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                4473
_reflns_number_total             6030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3176sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2312649--2312652.cif.'
_cod_original_cell_volume        2430.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312649
_cod_database_fobs_code          2312649
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              8359
_shelx_res_checksum              42533