Bis(2,4,6-triamino-1,3,5-triazin-1-ium) 2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate
Hoxha, Kreshnik; Prior, Timothy J.; Acta Crystallographica Section E 69 (2013) o1674–o1675; doi:10.1107/S1600536813028250

data_2238828
_publ_section_title
;
 Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
 2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1674
_journal_page_last               o1675
_journal_paper_doi               10.1107/S1600536813028250
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C3 H7 N6 +, C6 H7 N O6 2-, 3H2 O'
_chemical_formula_moiety         '2(C3 H7 N6 +), C6 H7 N O6 2-, 3(H2 O)'
_chemical_formula_sum            'C12 H27 N13 O9'
_chemical_formula_weight         497.43
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium)
2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate
;
_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                82.714(15)
_cell_angle_beta                 89.252(16)
_cell_angle_gamma                83.238(13)
_cell_formula_units_Z            2
_cell_length_a                   6.7117(11)
_cell_length_b                   12.1495(19)
_cell_length_c                   13.102(3)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      1.7
_cell_volume                     1052.4(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10946
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>X-RED</i> and <i>X-SHAPE</i>; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         10946
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0843
_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^)+(0.1396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2435
_reflns_number_gt                5515
_reflns_number_total             10946
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2565.cif
_cod_data_source_block           I
_cod_database_code               2238828