Supra-molecular patterns and Hirshfeld surface analysis in the crystal structure of bis-(2-amino-4-meth-oxy-6-methyl-pyrimidinium) isophthalate.
Jeevaraj, Muthaiah; Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Thanigaimani, Kaliyaperumal; Balasubramani, Kasthuri; Razak, Ibrahim Abdul; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1595–1598; doi:10.1107/S2056989017013950

data_2311454
_publ_section_title
;
 Supra-molecular patterns and Hirshfeld surface analysis in the crystal
 structure of bis-(2-amino-4-meth-oxy-6-methyl-pyrimidinium) isophthalate.
;
_journal_coeditor_code           ZS2389
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1595
_journal_page_last               1598
_journal_paper_doi               10.1107/S2056989017013950
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '2C6 H10 N3 O +, C8 H4 O4 2-'
_chemical_formula_moiety         '2(C6 H10 N3 O +), C8 H4 O4 2-'
_chemical_formula_sum            'C20 H24 N6 O6'
_chemical_formula_weight         444.45
_chemical_name_common
;
Bis(2-amino-4-methoxy-6-methylpyrimidinium) isophthalate
;
_chemical_name_systematic
;
Bis(2-amino-4-methoxy-6-methylpyrimidinium) benzene-1,3-dicarboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                92.4728(12)
_cell_angle_beta                 91.3245(13)
_cell_angle_gamma                107.0413(12)
_cell_formula_units_Z            2
_cell_length_a                   8.1346(3)
_cell_length_b                   8.2092(3)
_cell_length_c                   17.2340(6)
_cell_measurement_reflns_used    5061
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1098.54(7)
_computing_cell_refinement
;
XPREP (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD
;
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36645
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.367
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3717
_reflns_number_total             5061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2389sup1.cif
_cod_data_source_block           I
_cod_database_code               2311454
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              89258
_shelx_res_checksum              14925