2-Amino-4,6-di-methyl-pyrimidine-sorbic acid (1/1).
Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas; Acta crystallographica. Section E, Structure reports online 69 (2013) o1235–; doi:10.1107/S1600536813018175

data_2311626
_publ_section_title
;
 2-Amino-4,6-di-methyl-pyrimidine-sorbic acid (1/1).
;
_journal_coeditor_code           IS5286
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1235
_journal_paper_doi               10.1107/S1600536813018175
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H9 N3, C6 H8 O2'
_chemical_formula_moiety         'C6 H9 N3, C6 H8 O2'
_chemical_formula_sum            'C12 H17 N3 O2'
_chemical_formula_weight         235.29
_chemical_name_common
;
2-Amino-4,6-dimethylpyrimidine--sorbic acid (1/1)
;
_chemical_name_systematic
;
2-Amino-4,6-dimethylpyrimidine--sorbic acid (1/1)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                112.058(7)
_cell_angle_beta                 98.333(8)
_cell_angle_gamma                111.306(5)
_cell_formula_units_Z            2
_cell_length_a                   7.8441(6)
_cell_length_b                   9.9413(8)
_cell_length_c                   10.2846(13)
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.30
_cell_volume                     654.69(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008)
and POV-RAY (Cason, 2004)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9667
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1185P)^2^+0.1520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2103
_reflns_number_gt                1585
_reflns_number_total             2280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5286sup1.cif
_cod_data_source_block           I
_cod_database_code               2311626