<i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^8^,<i>N</i>^9^)zinc(II)]-μ-pentanedioato] monohydrate]
Fang, Wei; Acta Crystallographica Section E 66 (2010) m1522–m1523; doi:10.1107/S1600536810042340

data_2228328
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>^8^,<i>N</i>^9^)zinc(II)]-\m-pentanedioato]
 monohydrate]
;
_journal_coeditor_code           HB5645
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1522
_journal_page_last               m1523
_journal_paper_doi               10.1107/S1600536810042340
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C5 H6 O4) (C14 H8 N4) (H2 O)], H2 O'
_chemical_formula_moiety         'C19 H16 N4 O5 Zn, H2 O'
_chemical_formula_sum            'C19 H18 N4 O6 Zn'
_chemical_formula_weight         463.74
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-
\k^2^<i>N</i>^8^,<i>N</i>^9^)zinc(II)]-\m-pentanedioato] 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   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.067(5)
_cell_angle_beta                 100.859(5)
_cell_angle_gamma                101.274(5)
_cell_formula_units_Z            2
_cell_length_a                   6.397(3)
_cell_length_b                   9.384(5)
_cell_length_c                   16.409(8)
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.03
_cell_volume                     932.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8019
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            amaranth
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2929
_reflns_number_total             3702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5645.cif
_cod_data_source_block           I
_cod_database_code               2228328
_cod_database_fobs_code          2228328