Aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc monohydrate
Durkaya, Figen; Dege, Necmi; Demirtaş, Güneş; Uçar, Ibrahim; Acta Crystallographica Section E 67 (2011) m687–; doi:10.1107/S1600536811015571

data_2230546
_publ_section_title
;
 Aqua(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc
 monohydrate
;
_journal_coeditor_code           ZJ2009
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m687
_journal_paper_doi               10.1107/S1600536811015571
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H3 N O4) (C10 H9 N3) (H2 O)], H2 O'
_chemical_formula_moiety         'C17 H14 N4 O5 Zn, H2 O'
_chemical_formula_sum            'C17 H16 N4 O6 Zn'
_chemical_formula_weight         437.71
_chemical_name_systematic
;Aqua(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)(pyridine-2,6-
dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc monohydrate
;
_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                96.109(6)
_cell_angle_beta                 96.404(6)
_cell_angle_gamma                107.381(6)
_cell_formula_units_Z            2
_cell_length_a                   6.8349(5)
_cell_length_b                   11.1246(8)
_cell_length_c                   12.1910(9)
_cell_measurement_reflns_used    18443
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.38
_cell_volume                     869.51(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'w-scan rotation'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7786
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.8328
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0354P)^2^+0.4854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                3093
_reflns_number_total             3398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2009.cif
_cod_data_source_block           I
_cod_original_cell_volume        869.51(11)
_cod_database_code               2230546
_cod_database_fobs_code          2230546