2-Amino-4,6-dimethylpyrimidinium 3,5-dinitrobenzoate dihydrate
Annamalai Subashini; Packianathan Thomas Muthiah; Daniel E. Lynch; Acta Crystallographica Section E 64 (2008) o426–o426; doi:10.1107/S1600536808000524

data_2217647
_publ_section_title
;
 2-Amino-4,6-dimethylpyrimidinium 3,5-dinitrobenzoate dihydrate
;
_journal_coeditor_code           RZ2189
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o426
_journal_page_last               o426
_journal_paper_doi               10.1107/S1600536808000524
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H10 N3 + , C7 H3 N2 O6 - , 2H2 O'
_chemical_formula_moiety         'C6 H10 N3 + , C7 H3 N2 O6 - , 2H2 O'
_chemical_formula_structural     'C6 H10 N3 + , C7 H3 N2 O6 - , 2H2 O'
_chemical_formula_sum            'C13 H17 N5 O8'
_chemical_formula_weight         371.32
_chemical_name_systematic
;
2-Amino-4,6-dimethylpyrimidinium 3,5-dinitrobenzoate dihydrate
;
_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
_cell_angle_alpha                99.473(3)
_cell_angle_beta                 101.322(3)
_cell_angle_gamma                100.826(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1465(3)
_cell_length_b                   11.0215(5)
_cell_length_c                   11.1531(4)
_cell_measurement_reflns_used    2.5
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.8
_cell_volume                     827.33(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15739
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.551
_refine_ls_extinction_coef       0.026(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97  (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0801P)^2^+0.6543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                2283
_reflns_number_total             3235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2189.cif
_cod_data_source_block           I
_cod_database_code               2217647
_cod_database_fobs_code          2217647