<i>N</i>,<i>N</i>-Diethylanilinium 5-(5-chloro-2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
Babykala, R.; Kalaivani, D.; Acta Crystallographica Section E 69 (2013) o398–o399; doi:10.1107/S1600536813004352

data_2237523
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diethylanilinium
 5-(5-chloro-2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
;
_journal_coeditor_code           LH5583
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o398
_journal_page_last               o399
_journal_paper_doi               10.1107/S1600536813004352
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H16 N +, C10 H4 Cl N4 O7 -'
_chemical_formula_moiety         'C10 H16 N +, C10 H4 Cl N4 O7 -'
_chemical_formula_sum            'C20 H20 Cl N5 O7'
_chemical_formula_weight         477.86
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Diethylanilinium
5-(5-chloro-2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.7270(10)
_cell_angle_beta                 82.7610(10)
_cell_angle_gamma                71.8170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8040(2)
_cell_length_b                   10.2870(2)
_cell_length_c                   11.8260(2)
_cell_measurement_reflns_used    7243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.192
_cell_measurement_theta_min      2.189
_cell_volume                     1091.87(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_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(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0503P)^2^+0.5116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3123
_reflns_number_total             3836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5583.cif
_cod_data_source_block           I
_cod_database_code               2237523
_cod_database_fobs_code          2237523