2-Amino-4,6-dimethoxypyrimidin-1-ium 2,2-dichloroacetate
Lin, Cui-Hua; Liu, Nai-Sheng; Acta Crystallographica Section E 68 (2012) o1898–; doi:10.1107/S1600536812021496

data_2235148
_publ_section_title
;
 2-Amino-4,6-dimethoxypyrimidin-1-ium 2,2-dichloroacetate
;
_journal_coeditor_code           LH5473
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1898
_journal_paper_doi               10.1107/S1600536812021496
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H10 N3 O2 +, C2 H Cl2 O2 -'
_chemical_formula_moiety         'C6 H10 N3 O2 +, C2 H Cl2 O2 -'
_chemical_formula_sum            'C8 H11 Cl2 N3 O4'
_chemical_formula_weight         284.10
_chemical_name_systematic
;
2-Amino-4,6-dimethoxypyrimidin-1-ium 2,2-dichloroacetate
;
_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                67.4800(10)
_cell_angle_beta                 87.320(2)
_cell_angle_gamma                85.970(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8502(14)
_cell_length_b                   8.6667(17)
_cell_length_c                   11.255(2)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      3.535
_cell_volume                     615.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4710
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.7951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0542
_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^)+(0.1265P)^2^+0.3628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                1806
_reflns_number_total             2173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5473.cif
_cod_data_source_block           I
_cod_database_code               2235148
_cod_database_fobs_code          2235148