Guanidinium (aqua-2κ<i>O</i>)(4-hydroxy-6-carboxypyridine-2-carboxylato-2κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)(μ-4-hydroxypyridine-2,6-dicarboxylato-1:2κ^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^2^)(4-hydroxypyridine-2,6-dicarboxylato-1κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)dizincate(II) dihydrate
Aghabozorg, Hossein; Saadaty, Somayeh; Motyeian, Elham; Ghadermazi, Mohammad; Manteghi, Faranak; Acta Crystallographica Section E 64 (2008) m466–m467; doi:10.1107/S1600536808003930

data_2217807
_publ_section_title
;Guanidinium
 (aqua-2\k<i>O</i>)(4-hydroxy-6-carboxypyridine-2-carboxylato-2\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)(\m-4-hydroxypyridine-2,6-dicarboxylato-1:2\k^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^2^)(4-hydroxypyridine-2,6-dicarboxylato-1\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)dizincate(II)
 dihydrate
;
_journal_coeditor_code           OM2211
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m466
_journal_page_last               m467
_journal_paper_doi               10.1107/S1600536808003930
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C H6 N3) [Zn2 (C7 H3 N1 O5)2 (C7 H4 N1 O5) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C H6 N3 +, C21 H12 N3 O16 Zn2 -, 2(H2 O)'
_chemical_formula_sum            'C22 H22 N6 O18 Zn2'
_chemical_formula_weight         789.20
_chemical_name_systematic
;
Guanidinium (aqua-2\kO)(4-hydroxy-6-carboxypyridine-2-carboxylato-
2\k^3^O^2^,N,O^6^)(\m-4-hydroxypyridine-2,6-dicarboxylato-
1:2\k^4^O^2^,N,O^6^:O^2^)(4-hydroxypyridine-2,6-dicarboxylato-
1\k^3^O^2^,N,O^6^)dizinc(II) dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.018(4)
_cell_angle_beta                 99.229(4)
_cell_angle_gamma                91.760(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1077(12)
_cell_length_b                   9.2900(12)
_cell_length_c                   16.347(3)
_cell_measurement_reflns_used    540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.78
_cell_volume                     1356.1(4)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19615
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.042P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                6765
_reflns_number_total             8987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2211.cif
_cod_data_source_block           I
_cod_original_cell_volume        1356.1(3)
_cod_database_code               2217807
_cod_database_fobs_code          2217807