Bis(2,4,6-triamino-1,3,5-triazin-1-ium) pyrazine-2,3-dicarboxylate tetrahydrate: a synchrotron radiation study
Eshtiagh-Hosseini, Hossein; Hassanpoor, Azam; Canadillas-Delgado, Laura; Mirzaei, Masoud; Acta Crystallographica Section E 66 (2010) o1368–o1369; doi:10.1107/S1600536810017290

data_2226289
_publ_section_title
;
 Bis(2,4,6-triamino-1,3,5-triazin-1-ium) pyrazine-2,3-dicarboxylate
 tetrahydrate: a synchrotron radiation study
;
_journal_coeditor_code           SJ2786
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1368
_journal_page_last               o1369
_journal_paper_doi               10.1107/S1600536810017290
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C3 H7 N6 +, C6 H2 N2 O4 2-, 4H2 O'
_chemical_formula_moiety         '2(C3 H7 N6 +), C6 H2 N2 O4 2-, 4(H2 O)'
_chemical_formula_sum            'C12 H24 N14 O8'
_chemical_formula_weight         492.45
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
pyrazine-2,3-dicarboxylate tetrahydrate
;
_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
_cell_angle_alpha                101.06(3)
_cell_angle_beta                 99.82(3)
_cell_angle_gamma                96.98(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0200(14)
_cell_length_b                   9.763(2)
_cell_length_c                   15.397(3)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.39
_cell_volume                     1007.4(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MXCUBE (Gabadinho & McSweeney, 2010)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Huber single-axis diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73800
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34176
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.6264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                4314
_reflns_number_total             4609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2786.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               2226289
_cod_database_fobs_code          2226289