Supramolecular interactions in some organic hydrated 2,4,6-triaminopyrimidinium carboxylate and sulfate salts.
Sangavi, Marimuthu; Kumaraguru, Narayanasamy; McMillen, Colin D.; Butcher, Ray J.; Acta crystallographica. Section C, Structural chemistry 79 (2023) –; doi:10.1107/S205322962300829X

data_2312312
_publ_section_title
;
 Supramolecular interactions in some organic hydrated
 2,4,6-triaminopyrimidinium carboxylate and sulfate salts.
;
_journal_coeditor_code           DG3044
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S205322962300829X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C4 H9 N5 2+, S O4 2-, H2 O'
_chemical_formula_moiety         'C4 H9 N5 2+, O4 S 2-, H2 O'
_chemical_formula_sum            'C4 H11 N5 O5 S'
_chemical_formula_weight         241.24
_chemical_name_systematic
;
2,4,6-Triaminopyrimidinediium sulfate monohydrate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 103.305(2)
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_cell_length_c                   9.8987(5)
_cell_measurement_reflns_used    6591
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      36.20
_cell_measurement_theta_min      2.91
_cell_volume                     885.85(8)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_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
;
SHELXL2018 (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_max 0.995
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.325
_diffrn_reflns_theta_min         2.756
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
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_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
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_refine_ls_number_reflns         4273
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0495P)^2^+0.2066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2995
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           III
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