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_2020765
_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 +, C8 H4 N O6 -'
_chemical_formula_moiety         'C4 H6 Cl N4 +, C8 H4 N O6 -'
_chemical_formula_sum            'C12 H10 Cl N5 O6'
_chemical_formula_weight         355.70
_chemical_name_systematic
;
2,6-Diamino-4-chloropyrimidinium 2-carboxy-3-nitrobenzoate
;
_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                93.721(5)
_cell_angle_beta                 93.714(4)
_cell_angle_gamma                104.230(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1403(4)
_cell_length_b                   8.6745(6)
_cell_length_c                   11.5730(7)
_cell_measurement_reflns_used    8897
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      41.1
_cell_measurement_theta_min      2.9
_cell_volume                     690.94(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17128
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         41.146
_diffrn_reflns_theta_min         2.885
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         8897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0479P)^2^+0.0574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                6381
_reflns_number_total             8897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3199sup1.cif
_cod_data_source_block           I
_cod_database_code               2020765
_cod_database_fobs_code          2020765
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              10788
_shelx_res_checksum              44562