Hydrogen-bonding patterns in 2-amino-4,6-dimethylpyrimidinium picrate
Annamalai Subashini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 62 (2006) o3847–o3849; doi:10.1107/S1600536806031254

data_2210322
_publ_section_title
;
 Hydrogen-bonding patterns in 2-amino-4,6-dimethylpyrimidinium picrate
;
_journal_coeditor_code           LH2147
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3847
_journal_page_last               o3849
_journal_paper_doi               10.1107/S1600536806031254
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H10 N3 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C6 H10 N3 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H12 N6 O7'
_chemical_formula_weight         352.28
_chemical_name_common            '2-amino-4,6-dimethylpyrimidinium picrate'
_chemical_name_systematic
;
2-amino-4,6-dimethylpyrimidinium 2,4,6-trinitrophenolate
;
_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                79.86(3)
_cell_angle_beta                 67.75(3)
_cell_angle_gamma                66.62(3)
_cell_formula_units_Z            2
_cell_length_a                   9.646(3)
_cell_length_b                   10.990(3)
_cell_length_c                   8.351(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    153
_cell_measurement_theta_max      69.9
_cell_measurement_theta_min      4.4
_cell_volume                     751.7(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens AED single-crystal'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine- focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2841
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        69.91
_diffrn_reflns_theta_max         69.91
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0602
_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^)+(0.1398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                1974
_reflns_number_total             2841
_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2210322
_cod_database_fobs_code          2210322