<i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium 5-nitro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide
Pereira Silva, P. S.; Domingos, S. R.; Ramos Silva, M.; Paixão, J. A.; Matos Beja, A.; Acta Crystallographica Section E 64 (2008) o1082–o1083; doi:10.1107/S1600536808014244

data_2218330
_publ_section_title
;
 <i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium
 5-nitro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide
;
_journal_coeditor_code           BT2707
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1082
_journal_page_last               o1083
_journal_paper_doi               10.1107/S1600536808014244
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C19 H18 N3 +, C4 H2 N3 O4 -'
_chemical_formula_sum            'C23 H20 N6 O4'
_chemical_formula_weight         444.45
_chemical_name_common
;
<i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium 5-nitrouracilate
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>',<i>N</i>''-Triphenylguanidinium
5-nitro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide
;
_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                90.00
_cell_angle_beta                 123.456(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7495(4)
_cell_length_b                   15.6892(7)
_cell_length_c                   15.5624(7)
_cell_measurement_reflns_used    5110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6360
_cell_measurement_theta_min      2.3184
_cell_volume                     2189.74(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47807
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.0068(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   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0713P)^2^+0.1061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                2650
_reflns_number_total             5534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2707.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218330
_cod_database_fobs_code          2218330