2,6-Diamino-5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-ylmethyl)-4-oxopyrimidin-1-ium 3,5-dinitrobenzoate
Annamalai Subashini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 63 (2007) o4408–o4409; doi:10.1107/S1600536807051276

data_2215817
_publ_section_title
;2,6-Diamino-5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-ylmethyl)-4-oxopyrimidin-1-ium
 3,5-dinitrobenzoate
;
_journal_coeditor_code           BT2550
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4408
_journal_page_last               o4409
_journal_paper_doi               10.1107/S1600536807051276
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H13 N8 O2 +, C7 H3 N2 O6 -'
_chemical_formula_moiety         'C9 H13 N8 O2 +, C7 H3 N2 O6 -'
_chemical_formula_sum            'C16 H16 N10 O8'
_chemical_formula_weight         476.39
_chemical_name_systematic
'2,6-Diamino-5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-ylmethyl)-4-oxopyrimidin-1-ium 3,5-dinitrobenzoate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.365(2)
_cell_length_b                   19.788(3)
_cell_length_c                   13.658(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.8
_cell_volume                     1988.3(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14081
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3046
_reflns_number_total             4216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2550.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215817
_cod_database_fobs_code          2215817