2-Amino-4,6-dimethylpyrimidin-1-ium chloride
Hu, Hui-Ling; Yeh, Chun-Wei; Acta Crystallographica Section E 68 (2012) o3372–; doi:10.1107/S1600536812046569

data_2236883
_publ_section_title
;
 2-Amino-4,6-dimethylpyrimidin-1-ium chloride
;
_journal_coeditor_code           GW2128
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3372
_journal_paper_doi               10.1107/S1600536812046569
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H10 N3 +, Cl -'
_chemical_formula_moiety         'C6 H10 N3 +, Cl -'
_chemical_formula_sum            'C6 H10 Cl N3'
_chemical_formula_weight         159.62
_chemical_name_systematic
;
2-Amino-4,6-dimethylpyrimidin-1-ium chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.133(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.372(4)
_cell_length_b                   8.795(2)
_cell_length_c                   12.007(3)
_cell_measurement_reflns_used    1118
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.66
_cell_volume                     1643.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5044
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.8692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                1008
_reflns_number_total             1620
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gw2128.cif
_cod_data_source_block           I
_cod_original_cell_volume        1642.9(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236883
_cod_database_fobs_code          2236883