<i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate
Mangaiyarkarasi, Govindan; Kalaivani, Doraisamyraja; Acta Crystallographica Section E 69 (2013) o863–o864; doi:10.1107/S1600536813012257

data_2237863
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium
 5-(2,4-dinitrophenyl)barbiturate sesquihydrate
;
_journal_coeditor_code           HB7074
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o863
_journal_page_last               o864
_journal_paper_doi               10.1107/S1600536813012257
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H16 N O +, C10 H5 N4 O7 -, 1.5H2 O'
_chemical_formula_moiety         'C6 H16 N O +, C10 H5 N4 O7 -, 1.5(H2 O)'
_chemical_formula_sum            'C16 H24 N5 O9.5'
_chemical_formula_weight         438.40
_chemical_name_common
;
<i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium
5-(2,4-dinitrophenyl)barbiturate sesquihydrate
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Diethyl-2-hydroxyethanaminium
5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
sesquihydrate
;
_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                 98.066(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6003(5)
_cell_length_b                   11.6568(6)
_cell_length_c                   18.1993(9)
_cell_measurement_reflns_used    5746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.1
_cell_volume                     2016.51(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16207
_diffrn_reflns_theta_full        24.19
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       0.0070(12)
_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   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0518P)^2^+1.3181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                2353
_reflns_number_total             3219
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H24 N5 O9.50'
_cod_database_code               2237863
_cod_database_fobs_code          2237863