Poly[diaqua(μ~2~-3-carboxypyrazine-2-carboxylato)(μ~2~-pyrazine-2,3-dicarboxylic acid)potassium(I)]
Mustafa Tombul; Kutalmis Güven; Ingrid Svoboda; Acta Crystallographica Section E 64 (2008) m246–m247; doi:10.1107/S1600536807066202

data_2216970
_publ_section_title
;Poly[diaqua(\m~2~-3-carboxypyrazine-2-carboxylato)(\m~2~-pyrazine-2,3-dicarboxylic
 acid)potassium(I)]
;
_journal_coeditor_code           CF2158
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m246
_journal_page_last               m247
_journal_paper_doi               10.1107/S1600536807066202
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[K (C6 H3 N2 O4) (C6 H4 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C12 H11 K N4 O10'
_chemical_formula_sum            'C12 H11 K N4 O10'
_chemical_formula_weight         410.35
_chemical_name_systematic
;
Poly[diaqua(\m~2~-3-carboxypyrazine-2-carboxylato)(\m~2~-pyrazine-
2,3-dicarboxylic acid)potassium(I)]
;
_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                68.39(2)
_cell_angle_beta                 81.180(10)
_cell_angle_gamma                64.24(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4171(11)
_cell_length_b                   8.0252(12)
_cell_length_c                   8.1153(13)
_cell_measurement_reflns_used    2574
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      2.684
_cell_volume                     404.46(14)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2006).
;
_computing_publication_material  '<i>publCIF</i> (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      303(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4541
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.8579
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[using a multifaceted crystal model based on expressions derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0664P)^2^+0.1925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                1357
_reflns_number_total             1639
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2158.cif
_cod_data_source_block           I
_cod_original_cell_volume        404.43(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2216970
_cod_database_fobs_code          2216970