Crystal structure, hydrogen bonding and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate
Jeevaraj, Muthaiah; Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Thanigaimani, Kaliyaperumal; Balasubramani, Kasthuri; Acta Crystallographica Section E 74 (2018) 656–659; doi:10.1107/S2056989018005583

data_2242454
_publ_section_title
;
 Crystal structure, hydrogen bonding and Hirshfeld surface analysis of
 2-amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate
;
_journal_coeditor_code           ZS2399
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              656
_journal_page_last               659
_journal_paper_doi               10.1107/S2056989018005583
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C6 H10 N3 O +, C7 H4 Cl O2 -'
_chemical_formula_moiety         'C6 H10 N3 O +, C7 H4 Cl O2 -'
_chemical_formula_sum            'C13 H14 Cl N3 O3'
_chemical_formula_weight         295.72
_chemical_name_common
;
2-Amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 120.940(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1148(8)
_cell_length_b                   11.2236(8)
_cell_length_c                   14.5790(10)
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      53.093
_cell_measurement_theta_min      4.695
_cell_volume                     1419.57(19)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         2.743
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_correction_T_min  0.9085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.345
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.3240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                2125
_reflns_number_total             3423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2399sup1.cif
_cod_data_source_block           I
_cod_database_code               2242454
_cod_database_fobs_code          2242454
_shelx_hkl_checksum              85225
_shelx_res_checksum              11027