2-Amino-4-methoxy-6-methylpyrimidin-1-ium trifluoroacetate
Jeevaraj, Muthaiah; Edison, Bellarmin; Kavitha, Savaridasson Jose; Thanikasalam, Kanagasabapathy; Britto, Sebastian; Balasubramani, Kasthuri; IUCrData 1 (2016) x161010–; doi:10.1107/S2414314616010105

data_1543533
_publ_section_title
;
 2-Amino-4-methoxy-6-methylpyrimidin-1-ium trifluoroacetate
;
_journal_coeditor_code           SU4055
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x161010
_journal_paper_doi               10.1107/S2414314616010105
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C6 H10 N3 O +, C2 F3 O2 -'
_chemical_formula_moiety         'C6 H10 N3 O +, C2 F3 O2 -'
_chemical_formula_sum            'C8 H10 F3 N3 O3'
_chemical_formula_weight         253.19
_chemical_name_systematic
;
2-Amino-4-methoxy-6-methylpyrimidin-1-ium trifluoroacetate
;
_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                108.704(3)
_cell_angle_beta                 96.174(3)
_cell_angle_gamma                100.533(3)
_cell_formula_units_Z            2
_cell_length_a                   4.8087(2)
_cell_length_b                   11.0283(5)
_cell_length_c                   11.1135(5)
_cell_measurement_reflns_used    2385
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.27
_cell_volume                     540.03(4)
_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
;
SHELXTL (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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8256
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0645
_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^)+(0.1439P)^2^+0.1968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                1674
_reflns_number_total             2467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4055sup1.cif
_cod_data_source_block           I
_cod_database_code               1543533
_cod_database_fobs_code 1543533