Poly[<i>trans</i>-diaquabis[μ~2~-2-(pyridin-3-yl)acetato-κ^2^<i>N</i>:<i>O</i>]zinc]
Li, Yue-Hua; Du, Lin; Li, Zong-Ze; Zhao, Qi-Hua; Acta Crystallographica Section E 67 (2011) m1441–m1442; doi:10.1107/S1600536811038190

data_2232112
_publ_section_title
;
 Poly[<i>trans</i>-diaquabis[\m~2~-2-(pyridin-3-yl)acetato-\k^2^<i>N</i>:<i>O</i>]zinc]
;
_journal_coeditor_code           XU5324
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1441
_journal_page_last               m1442
_journal_paper_doi               10.1107/S1600536811038190
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H6 N O2)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H16 N2 O6 Zn'
_chemical_formula_sum            'C14 H16 N2 O6 Zn'
_chemical_formula_weight         373.66
_chemical_name_systematic
;
Poly[<i>trans</i>-diaquabis[\m~2~-2-(pyridin-3-yl)acetato-
\k^2^<i>N</i>,<i>O</i>]zinc]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.928(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.175(2)
_cell_length_b                   8.686(2)
_cell_length_c                   9.574(2)
_cell_measurement_reflns_used    4934
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      3.22
_cell_volume                     733.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (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      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4934
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0350P)^2^+0.2786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                1178
_reflns_number_total             1732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5324.cif
_cod_data_source_block           I
_cod_original_cell_volume        733.8(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232112
_cod_database_fobs_code          2232112