Supramolecular interactions in 2,6-diamino-4-chloropyrimidin-1-ium 5-chlorosalicylate and bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate
Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc; Acta Crystallographica Section E 74 (2018) 237–241; doi:10.1107/S2056989018001196

data_2242356
_publ_section_title
;
 Supramolecular interactions in 2,6-diamino-4-chloropyrimidin-1-ium
 5-chlorosalicylate and bis(2,6-diamino-4-chloropyrimidin-1-ium)
 naphthalene-1,5-disulfonate
;
_journal_coeditor_code           ZL2723
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              237
_journal_page_last               241
_journal_paper_doi               10.1107/S2056989018001196
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '2C4 H6 Cl N4 +, C10 H6 O6 S2 2-'
_chemical_formula_moiety         '2(C4 H6 Cl N4 +), C10 H6 O6 S2 2-'
_chemical_formula_sum            'C18 H18 Cl2 N8 O6 S2'
_chemical_formula_weight         577.42
_chemical_name_common
;
Bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate
;
_chemical_name_systematic
;
Bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.526(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1696(4)
_cell_length_b                   13.0848(7)
_cell_length_c                   9.9663(5)
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1110
_cell_measurement_theta_min      3.7000
_cell_volume                     1195.73(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Agilent SuperNova Dual Source
diffractometer with an Atlas detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10382
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.5881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2274
_reflns_number_total             2735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2723sup1.cif
_cod_data_source_block           II
_cod_database_code               2242356
_cod_database_fobs_code          2242356
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              25080