##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-10-17
_journal_date_accepted     2007-12-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      1
_journal_page_first     m246
_journal_page_last     m247
_journal_paper_category     QM
_journal_coeditor_code     CF2158
_publ_contact_author_name     'Dr Mustafa TOMBUL'
_publ_contact_author_address
;
Department of Chemistry
Faculty of Art and Science
University of Kirikkale
Campus, Yahsihan, Kirikkale
71450 Kirikkale
Turkey
;
_publ_contact_author_email     mustafatombul38@gmail.com
_publ_contact_author_fax     '90-318-3572461'
_publ_contact_author_phone     '90-318-3572478'
_publ_section_title
;\
Poly[diaqua(μ₂-3-carboxypyrazine-2-carboxylato)(μ₂-pyrazine-\
2,3-dicarboxylic acid)potassium(I)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Mustafa Tombul' ?
;
Department of Chemistry
Faculty of Arts and Science
University of Kirikkale
Campus Yahsihan
71450 Kirikkale
Turkey
;
    'Kutalmis Güven' ?
;
Department of Physics
Faculty of Arts and Science
University of Kirikkale
Campus Yahsihan
71450 Kirikkale
Turkey
;
    'Ingrid Svoboda' ?
;
Structural Research
Materials Science
Darmstadt University of Technology
Petersen Strasse 23
D-64287 Darmstadt
Germany
;
data_I
_chemical_name_systematic
;
Poly[diaqua(μ₂-3-carboxypyrazine-2-carboxylato)(μ₂-pyrazine-
2,3-dicarboxylic acid)potassium(I)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H11 K N4 O10'
_chemical_formula_sum     'C12 H11 K N4 O10'
_chemical_formula_iupac     '[K (C6 H3 N2 O4) (C6 H4 N2 O4) (H2 O)2]'
_chemical_formula_weight     410.35
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     P-1
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.4171(11)
_cell_length_b     8.0252(12)
_cell_length_c     8.1153(13)
_cell_angle_alpha     68.39(2)
_cell_angle_beta     81.180(10)
_cell_angle_gamma     64.24(2)
_cell_volume     404.43(13)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2574
_cell_measurement_theta_min     2.684
_cell_measurement_theta_max     27.486
_cell_measurement_temperature     303(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.36
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.685
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     210
_exptl_absorpt_coefficient_mu     0.395
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details
;
[using a multifaceted crystal model based on expressions derived
by Clark & Reid (1995)]
;
_exptl_absorpt_correction_T_min     0.8579
_exptl_absorpt_correction_T_max     0.9467
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     303(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method     'ω and φ scans'
_diffrn_detector_area_resol_mean     8.4012
_diffrn_reflns_number     4541
_diffrn_reflns_av_R_equivalents     0.0172
_diffrn_reflns_av_sigmaI/netI     0.0170
_diffrn_reflns_theta_min     2.70
_diffrn_reflns_theta_max     26.35
_diffrn_reflns_theta_full     26.35
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     1639
_reflns_number_gt     1357
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0390
_refine_ls_R_factor_gt     0.0293
_refine_ls_wR_factor_gt     0.0813
_refine_ls_wR_factor_ref     0.0890
_refine_ls_goodness_of_fit_ref     0.818
_refine_ls_restrained_S_all     0.817
_refine_ls_number_reflns     1639
_refine_ls_number_parameters     141
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0664P)²+0.1925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.303
_refine_diff_density_min     -0.243
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.043(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
;
Mercury (Macrae et al., 2006).
;
_computing_publication_material     'publCIF (Westrip, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.2243(2) -0.0442(2) 0.6857(2) 0.0317(4) Uani d . 1 . .
    H H1A 0.0951 -0.0140 0.6552 0.038 Uiso calc R 1 . .
    C C2 0.3500(2) -0.2386(2) 0.7694(2) 0.0335(4) Uani d . 1 . .
    H H2 0.3046 -0.3358 0.7905 0.040 Uiso calc R 1 . .
    C C3 0.5925(2) -0.1443(2) 0.78702(18) 0.0249(3) Uani d . 1 . .
    C C4 0.4681(2) 0.0507(2) 0.69820(18) 0.0236(3) Uani d . 1 . .
    C C5 0.5421(2) 0.2104(2) 0.6487(2) 0.0289(3) Uani d . 1 . .
    C C6 0.8033(2) -0.2156(2) 0.8493(2) 0.0277(3) Uani d . 1 . .
    N N1 0.28268(17) 0.10040(18) 0.64756(16) 0.0281(3) Uani d . 1 . .
    N N2 0.53451(18) -0.28984(18) 0.82048(17) 0.0310(3) Uani d . 1 . .
    O O1 0.41860(17) 0.38402(16) 0.56448(17) 0.0394(3) Uani d . 1 . .
    H H1 0.476(7) 0.455(6) 0.533(5) 0.039(11) Uiso d P 0.50 . .
    O O2 0.94651(16) -0.29530(18) 0.77161(16) 0.0392(3) Uani d . 1 . .
    O O3 0.14687(17) 0.66521(18) 0.15762(17) 0.0407(3) Uani d D 1 . .
    H H3A 0.195(3) 0.727(3) 0.190(3) 0.057(6) Uiso d D 1 . .
    H H3B 0.245(2) 0.563(2) 0.149(3) 0.057(6) Uiso d D 1 . .
    O O4 0.71570(17) 0.16296(17) 0.68558(19) 0.0476(4) Uani d . 1 . .
    O O5 0.80518(19) -0.1943(2) 1.00104(17) 0.0504(4) Uani d . 1 . .
    H H5 0.925(4) -0.241(4) 1.038(3) 0.065(7) Uiso d . 1 . .
    K K1 0.0000 0.5000 0.5000 0.0471(2) Uani d S 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0200(7) 0.0376(8) 0.0396(8) -0.0125(6) -0.0024(6) -0.0137(7)
    C2 0.0279(8) 0.0336(8) 0.0424(9) -0.0165(6) 0.0010(6) -0.0120(7)
    C3 0.0220(7) 0.0276(7) 0.0250(7) -0.0091(6) -0.0002(5) -0.0101(5)
    C4 0.0213(7) 0.0259(7) 0.0239(7) -0.0076(6) -0.0016(5) -0.0107(5)
    C5 0.0255(7) 0.0271(7) 0.0356(8) -0.0088(6) -0.0030(6) -0.0134(6)
    C6 0.0236(7) 0.0241(7) 0.0329(8) -0.0082(6) -0.0042(6) -0.0075(6)
    N1 0.0210(6) 0.0293(6) 0.0322(7) -0.0067(5) -0.0031(5) -0.0116(5)
    N2 0.0253(6) 0.0274(6) 0.0377(7) -0.0107(5) -0.0017(5) -0.0079(5)
    O1 0.0301(6) 0.0261(6) 0.0558(8) -0.0121(5) -0.0066(5) -0.0039(5)
    O2 0.0221(5) 0.0465(7) 0.0535(7) -0.0108(5) 0.0004(5) -0.0257(6)
    O3 0.0316(6) 0.0372(7) 0.0555(8) -0.0072(5) -0.0149(5) -0.0206(6)
    O4 0.0308(6) 0.0333(6) 0.0824(10) -0.0118(5) -0.0192(6) -0.0174(6)
    O5 0.0297(6) 0.0743(9) 0.0417(7) -0.0057(6) -0.0116(5) -0.0282(6)
    K1 0.0338(3) 0.0339(3) 0.0456(3) -0.0005(2) -0.0012(2) 0.0006(2)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 N1 . 1.327(2) ?
    C1 C2 . 1.383(2) ?
    C1 H1A . 0.9300 ?
    C2 N2 . 1.331(2) ?
    C2 H2 . 0.9300 ?
    C3 N2 . 1.3381(19) ?
    C3 C4 . 1.392(2) ?
    C3 C6 . 1.5097(19) ?
    C4 N1 . 1.3397(18) ?
    C4 C5 . 1.507(2) ?
    C5 O4 . 1.2248(18) ?
    C5 O1 . 1.2760(19) ?
    C6 O2 . 1.1983(19) ?
    C6 O5 . 1.3073(19) ?
    N1 K1 . 2.8655(15) yes
    O1 K1 . 2.8995(12) yes
    O1 H1 . 0.80(4) ?
    O3 K1 . 2.8771(15) yes
    O3 H3A . 0.85(2) ?
    O3 H3B . 0.848(9) ?
    O5 H5 . 0.86(3) ?
    K1 N1 2_566 2.8655(15) yes
    K1 O3 2_566 2.8771(15) yes
    K1 O1 2_566 2.8995(12) yes
    K1 O2 2_656 3.0897(13) yes
    K1 O2 1_465 3.0897(13) yes
    K1 H3A . 3.09(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C1 C2 . . 121.91(13) ?
    N1 C1 H1A . . 119.0 ?
    C2 C1 H1A . . 119.0 ?
    N2 C2 C1 . . 121.64(14) ?
    N2 C2 H2 . . 119.2 ?
    C1 C2 H2 . . 119.2 ?
    N2 C3 C4 . . 121.58(13) ?
    N2 C3 C6 . . 113.19(12) ?
    C4 C3 C6 . . 125.20(13) ?
    N1 C4 C3 . . 121.03(13) ?
    N1 C4 C5 . . 118.15(13) ?
    C3 C4 C5 . . 120.76(13) ?
    O4 C5 O1 . . 125.67(14) ?
    O4 C5 C4 . . 118.05(13) ?
    O1 C5 C4 . . 116.21(13) ?
    O2 C6 O5 . . 126.25(14) ?
    O2 C6 C3 . . 121.86(13) ?
    O5 C6 C3 . . 111.63(13) ?
    C1 N1 C4 . . 117.01(13) ?
    C1 N1 K1 . . 119.50(9) ?
    C4 N1 K1 . . 123.12(9) ?
    C2 N2 C3 . . 116.78(13) ?
    C5 O1 K1 . . 125.42(10) ?
    C5 O1 H1 . . 109(3) ?
    K1 O1 H1 . . 126(3) ?
    C6 O2 K1 . 1_645 132.38(10) ?
    K1 O3 H3A . . 96.3(15) ?
    K1 O3 H3B . . 99.8(15) ?
    H3A O3 H3B . . 106.6(13) ?
    C6 O5 H5 . . 111.0(16) ?
    N1 K1 N1 2_566 . 180.0 ?
    N1 K1 O3 2_566 2_566 107.16(4) ?
    N1 K1 O3 . 2_566 72.84(4) ?
    N1 K1 O3 2_566 . 72.84(4) ?
    N1 K1 O3 . . 107.16(4) ?
    O3 K1 O3 2_566 . 180.0 ?
    N1 K1 O1 2_566 2_566 55.92(4) ?
    N1 K1 O1 . 2_566 124.08(4) ?
    O3 K1 O1 2_566 2_566 76.02(4) ?
    O3 K1 O1 . 2_566 103.98(4) ?
    N1 K1 O1 2_566 . 124.08(4) ?
    N1 K1 O1 . . 55.92(4) ?
    O3 K1 O1 2_566 . 103.98(4) ?
    O3 K1 O1 . . 76.02(4) ?
    O1 K1 O1 2_566 . 180.0000(10)
                                ?
    N1 K1 O2 2_566 2_656 107.44(4) ?
    N1 K1 O2 . 2_656 72.56(4) ?
    O3 K1 O2 2_566 2_656 116.00(3) ?
    O3 K1 O2 . 2_656 64.00(3) ?
    O1 K1 O2 2_566 2_656 81.35(3) ?
    O1 K1 O2 . 2_656 98.65(4) ?
    N1 K1 O2 2_566 1_465 72.56(4) ?
    N1 K1 O2 . 1_465 107.44(4) ?
    O3 K1 O2 2_566 1_465 64.00(3) ?
    O3 K1 O2 . 1_465 116.00(3) ?
    O1 K1 O2 2_566 1_465 98.65(4) ?
    O1 K1 O2 . 1_465 81.35(4) ?
    O2 K1 O2 2_656 1_465 180.00(2) ?
    N1 K1 H3A 2_566 . 70.6(3) ?
    N1 K1 H3A . . 109.4(3) ?
    O3 K1 H3A 2_566 . 164.1(2) ?
    O3 K1 H3A . . 15.9(2) ?
    O1 K1 H3A 2_566 . 112.9(3) ?
    O1 K1 H3A . . 67.1(3) ?
    O2 K1 H3A 2_656 . 79.1(2) ?
    O2 K1 H3A 1_465 . 100.9(2) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C1 C2 N2 . . . . 1.9(2) ?
    N2 C3 C4 N1 . . . . 2.1(2) ?
    C6 C3 C4 N1 . . . . 179.87(13) ?
    N2 C3 C4 C5 . . . . -174.99(13) ?
    C6 C3 C4 C5 . . . . 2.8(2) ?
    N1 C4 C5 O4 . . . . -175.63(14) ?
    C3 C4 C5 O4 . . . . 1.5(2) ?
    N1 C4 C5 O1 . . . . 1.5(2) ?
    C3 C4 C5 O1 . . . . 178.67(13) ?
    N2 C3 C6 O2 . . . . 74.92(18) ?
    C4 C3 C6 O2 . . . . -103.06(18) ?
    N2 C3 C6 O5 . . . . -99.65(16) ?
    C4 C3 C6 O5 . . . . 82.37(18) ?
    C2 C1 N1 C4 . . . . -1.8(2) ?
    C2 C1 N1 K1 . . . . -174.99(12) ?
    C3 C4 N1 C1 . . . . -0.1(2) ?
    C5 C4 N1 C1 . . . . 177.00(12) ?
    C3 C4 N1 K1 . . . . 172.82(10) ?
    C5 C4 N1 K1 . . . . -10.06(17) ?
    C1 C2 N2 C3 . . . . 0.0(2) ?
    C4 C3 N2 C2 . . . . -1.9(2) ?
    C6 C3 N2 C2 . . . . -179.99(12) ?
    O4 C5 O1 K1 . . . . -175.29(12) ?
    C4 C5 O1 K1 . . . . 7.78(19) ?
    O5 C6 O2 K1 . . . 1_645 154.68(13) ?
    C3 C6 O2 K1 . . . 1_645 -19.1(2) ?
    C1 N1 K1 O3 . . . 2_566 61.01(11) ?
    C4 N1 K1 O3 . . . 2_566 -111.76(11) ?
    C1 N1 K1 O3 . . . . -118.99(11) ?
    C4 N1 K1 O3 . . . . 68.24(11) ?
    C1 N1 K1 O1 . . . 2_566 1.94(12) ?
    C4 N1 K1 O1 . . . 2_566 -170.83(10) ?
    C1 N1 K1 O1 . . . . -178.06(12) ?
    C4 N1 K1 O1 . . . . 9.17(10) ?
    C1 N1 K1 O2 . . . 2_656 -64.29(11) ?
    C4 N1 K1 O2 . . . 2_656 122.94(11) ?
    C1 N1 K1 O2 . . . 1_465 115.71(11) ?
    C4 N1 K1 O2 . . . 1_465 -57.06(11) ?
    C5 O1 K1 N1 . . . 2_566 171.23(11) ?
    C5 O1 K1 N1 . . . . -8.77(11) ?
    C5 O1 K1 O3 . . . 2_566 48.85(13) ?
    C5 O1 K1 O3 . . . . -131.15(13) ?
    C5 O1 K1 O2 . . . 2_656 -70.80(13) ?
    C5 O1 K1 O2 . . . 1_465 109.20(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O3 H3A O4 2_666 0.85(2) 1.899(10) 2.7334(17) 167(2)
    O3 H3B N2 2_656 0.848(9) 2.035(10) 2.8701(19) 168(2)
    O5 H5 O3 1_646 0.86(3) 1.76(3) 2.5994(17) 168(2)
    O1 H1 O1 2_666 0.80(4) 1.68(4) 2.480(2) 171(5)
