Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid.
Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J.; Acta crystallographica. Section C, Structural chemistry 79 (2023) 61–67; doi:10.1107/S2053229623000177

data_2312681
_publ_section_title
;
 Supramolecular interactions in salts/cocrystals involving pyrimidine
 derivatives of sulfonate/carboxylic acid.
;
_journal_coeditor_code           CU3183
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              61
_journal_page_last               67
_journal_paper_doi               10.1107/S2053229623000177
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C4 H8 N5 +, C7 H4 N1 O4 -'
_chemical_formula_moiety         'C4 H8 N5 +, C7 H4 N1 O4 -'
_chemical_formula_sum            'C11 H12 N6 O4'
_chemical_formula_weight         292.27
_chemical_name_systematic
;
2,4,6-Triaminopyrimidinium 3-nitrobenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 113.155(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.581(3)
_cell_length_b                   10.3368(16)
_cell_length_c                   13.853(2)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      40.262
_cell_measurement_theta_min      2.489
_cell_volume                     2841.4(7)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 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
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37277
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         40.248
_diffrn_reflns_theta_min         2.222
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         8912
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0703P)^2^+0.8862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                6174
_reflns_number_total             8912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3183sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        2841.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312681
_shelx_hkl_checksum              89646
_shelx_res_checksum              48074
_cod_database_fobs_code 2312681