Supramolecular interactions in carboxylate and sulfonate salts of 2,6-diamino-4-chloropyrimidinium
Mohana, Marimuthu; Thomas Muthiah, Packianathan; Butcher, Ray J.; Acta Crystallographica Section C 73 (2017) 536–540; doi:10.1107/S2053229617008798

data_2020766
_publ_section_title
;
 Supramolecular interactions in carboxylate and sulfonate salts of
 2,6-diamino-4-chloropyrimidinium
;
_journal_coeditor_code           KU3199
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              536
_journal_page_last               540
_journal_paper_doi               10.1107/S2053229617008798
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C4 H6 Cl N4 +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C4 H6 Cl N4 +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C11 H15 Cl N4 O4 S'
_chemical_formula_weight         334.78
_chemical_name_systematic
;
2,6-Diamino-4-chloropyrimidinium <i>p</i>-toluenesulfonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                81.617(5)
_cell_angle_beta                 89.511(4)
_cell_angle_gamma                74.154(5)
_cell_formula_units_Z            2
_cell_length_a                   6.5400(3)
_cell_length_b                   7.2557(4)
_cell_length_c                   15.7696(9)
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.0
_cell_measurement_theta_min      5.7
_cell_volume                     711.79(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008)
and POVRay (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SuperNova CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5135
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.019
_diffrn_reflns_theta_min         5.675
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.507
_refine_ls_extinction_coef       0.0161(19)
_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   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0658P)^2^+0.3251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2769
_reflns_number_total             2852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3199sup1.cif
_cod_data_source_block           II
_cod_database_code               2020766
_cod_database_fobs_code          2020766
_shelx_estimated_absorpt_t_min   0.228
_shelx_estimated_absorpt_t_max   0.588
_shelx_hkl_checksum              75004
_shelx_res_checksum              76991