<i>N</i>,<i>N</i>-Diethylanilinium 2,4-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,4-tetrahydropyrimidin-6-olate
Buvaneswari, Manickam; Kalaivani, Doraisamyraja; Acta Crystallographica Section E 67 (2011) o3452–; doi:10.1107/S1600536811049506

data_2232610
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diethylanilinium
 2,4-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,4-tetrahydropyrimidin-6-olate
;
_journal_coeditor_code           BV2193
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3452
_journal_paper_doi               10.1107/S1600536811049506
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H16 N +, C10 H4 N5 O9 -'
_chemical_formula_moiety         'C10 H16 N +, C10 H4 N5 O9 -'
_chemical_formula_sum            'C20 H20 N6 O9'
_chemical_formula_weight         488.42
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Diethylanilinium
2,4-dioxo-5-(2,4,6-trinitrophenyl)-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.272(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1903(7)
_cell_length_b                   10.3925(5)
_cell_length_c                   13.3613(5)
_cell_measurement_reflns_used    5399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.4
_cell_volume                     2239.14(17)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (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 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3550
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.167
_refine_ls_extinction_coef       0.0039(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0501P)^2^+0.6573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2763
_reflns_number_total             3550
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2193.cif
_cod_data_source_block           I
_cod_original_cell_volume        2239.14(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232610
_cod_database_fobs_code          2232610