2-Aminopyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-6-olate
Manickkam, Vaduganathan; Kalaivani, Doraisamyraja; Acta Crystallographica Section E 67 (2011) o3475–; doi:10.1107/S1600536811049518

data_2232730
_publ_section_title
;
 2-Aminopyridinium
 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-6-olate
;
_journal_coeditor_code           HB6510
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3475
_journal_paper_doi               10.1107/S1600536811049518
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H7 N2 +, C12 H8 Cl N4 O7 -'
_chemical_formula_moiety         'C5 H7 N2 +, C12 H8 Cl N4 O7 -'
_chemical_formula_sum            'C17 H15 Cl N6 O7'
_chemical_formula_weight         450.80
_chemical_name_common
;
2-aminopyridinium-5-(3-chloro-4,6-dinitrophenyl)-1,3-dimethylbarbiturate
;
_chemical_name_systematic
;
2-Aminopyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethyl-2,4-dioxo-
1,2,3,4-tetrahydropyrimidin-6-olate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.952(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.578(5)
_cell_length_b                   11.229(5)
_cell_length_c                   19.952(5)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.40
_cell_volume                     1914.7(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19182
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       0.0051(11)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.6796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                2996
_reflns_number_total             4053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6510.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232730
_cod_database_fobs_code          2232730