2-Amino-4-methoxy-6-methylpyrimidinium hydrogen phthalate
Sangeetha, Ramalingam; Edison, Bellarmin; Thanikasalam, Kanagasabapathy; Kavitha, Savaridasson Jose; Balasubramani, Kasthuri; IUCrData 1 (2016) x160794–; doi:10.1107/S241431461600794X

data_1543460
_publ_section_title
;
 2-Amino-4-methoxy-6-methylpyrimidinium hydrogen phthalate
;
_journal_coeditor_code           SU4043
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160794
_journal_paper_doi               10.1107/S241431461600794X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C6 H10 N3 O +, C8 H5 O4 -'
_chemical_formula_moiety         'C6 H10 N3 O +, C8 H5 O4 -'
_chemical_formula_sum            'C14 H15 N3 O5'
_chemical_formula_weight         305.29
_chemical_name_systematic
;
2-Amino-4-methoxy-6-methylpyrimidinium hydrogen phthalate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.298(3)
_cell_angle_beta                 92.096(3)
_cell_angle_gamma                90.4322(18)
_cell_formula_units_Z            2
_cell_length_a                   7.3951(4)
_cell_length_b                   9.0021(4)
_cell_length_c                   10.5163(4)
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.76
_cell_volume                     693.90(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+0.4813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                1802
_reflns_number_total             2391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4043sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        693.90(5)
_cod_database_code               1543460
_cod_database_fobs_code          1543460