Crystal structure of trimethylammonium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
Gunaseelan, Sridevi; Doraisamyraja, Kalaivani; Acta Crystallographica Section E 70 (2014) o1102–o1103; doi:10.1107/S1600536814019977

data_2239988
_publ_section_title
;
 Crystal structure of trimethylammonium
 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
;
_journal_coeditor_code           LH5722
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1102
_journal_page_last               o1103
_journal_paper_doi               10.1107/S1600536814019977
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C3 H10 N +, C12 H9 N4 O7 -'
_chemical_formula_moiety         'C3 H10 N +, C12 H9 N4 O7 -'
_chemical_formula_sum            'C15 H19 N5 O7'
_chemical_formula_weight         381.35
_chemical_name_common
;
Trimethylammonium 5-(2,4-dinitrophenyl)-1,3-dimethyl barbiturate
;
_chemical_name_systematic
'Trimethylammonium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                103.454(2)
_cell_angle_beta                 106.479(2)
_cell_angle_gamma                100.856(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8417(5)
_cell_length_b                   9.9474(6)
_cell_length_c                   10.4241(5)
_cell_measurement_reflns_used    5386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.13
_cell_volume                     915.66(9)
_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 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 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16319
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.718
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  9865
_exptl_absorpt_correction_T_min  9536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.197
_refine_ls_extinction_coef       0.020(4)
_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   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.1912P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                2922
_reflns_number_total             4271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5722sup1.cif
_cod_data_source_block           I
_cod_database_code               2239988
_cod_database_fobs_code          2239988
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              56203
_shelx_res_checksum              37009
_shelxl_version_number           .000002012