Poly[diaquatris(μ~6~-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylato)tripotassium]
Soudani, Sarra; Aubert, Emmanuel; Wenger, Emmanuel; Jelsch, Christian; Gautier-Luneau, Isabelle; Ben Nasr, Cherif; Acta Crystallographica Section E 70 (2014) m174–m175; doi:10.1107/S1600536814007569

data_2239288
_publ_section_title
;
 Poly[diaquatris(\m~6~-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylato)tripotassium]
;
_journal_coeditor_code           WM5013
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m174
_journal_page_last               m175
_journal_paper_doi               10.1107/S1600536814007569
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[K3 (C4 H2 N3 O4)3 (H2 O1)2]'
_chemical_formula_moiety         'C6 H5 K1.5 N4.5 O7'
_chemical_formula_sum            'C6 H5 K1.5 N4.5 O7'
_chemical_formula_weight         310.767
_chemical_name_common            'Potassium oxonate 2/3-hydrate'
_chemical_name_systematic
Poly[diaquatris(\m~6~-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylato)tripotassium]
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_cell_angle_alpha                90.
_cell_angle_beta                 99.355(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.0284(2)
_cell_length_b                   7.6736(2)
_cell_length_c                   19.2668(4)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      2.69
_cell_volume                     1025.30(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  '<i>MoPro</i> (Jelsch <i>et al.</i>, 2005)'
_computing_structure_refinement  '<i>MoPro</i> (Jelsch <i>et al.</i>, 2005)'
_computing_structure_solution    '<i>MoPro</i> (Jelsch <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.02321
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34196
_diffrn_reflns_theta_full        30.38
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.424
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w =1/[\s^2^(Fo^2^)+(0.04P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                2637
_reflns_number_total             2953
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            wm5013sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2239288
_cod_database_fobs_code          2239288