##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 1042412'
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[bis(μ₂-5-hydroxynicotinato-κ²N:O³)zinc]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H8 N2 O6 Zn'
_chemical_formula_sum     'C12 H8 N2 O6 Zn'
_chemical_formula_iupac     '[Zn (C6 H4 N1 O3)2]'
_chemical_formula_weight     341.57
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     9.4299(6)
_cell_length_b     10.5453(7)
_cell_length_c     12.6914(8)
_cell_angle_alpha     90.00
_cell_angle_beta     104.640(7)
_cell_angle_gamma     90.00
_cell_volume     1221.07(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     2.9470
_cell_measurement_theta_max     29.0860
_cell_measurement_temperature     150(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.41
_exptl_crystal_size_mid     0.37
_exptl_crystal_size_min     0.17
_exptl_crystal_density_diffrn     1.858
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     688
_exptl_absorpt_coefficient_mu     2.043
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_absorpt_correction_T_min     0.4880
_exptl_absorpt_correction_T_max     0.7227
_exptl_special_details
;
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7054
_diffrn_reflns_av_R_equivalents     0.0343
_diffrn_reflns_av_sigmaI/netI     0.0495
_diffrn_reflns_theta_min     2.42
_diffrn_reflns_theta_max     29.31
_diffrn_reflns_theta_full     29.31
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2891
_reflns_number_gt     2397
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0469
_refine_ls_R_factor_gt     0.0332
_refine_ls_wR_factor_gt     0.0671
_refine_ls_wR_factor_ref     0.0749
_refine_ls_goodness_of_fit_ref     1.066
_refine_ls_restrained_S_all     1.066
_refine_ls_number_reflns     3345
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0271P)²+0.5488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.419
_refine_diff_density_min     -0.428
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.8597(2) 0.3757(2) 0.30816(18) 0.0111(5) Uani d . 1 1 . .
    C C2 0.4890(2) 0.1376(2) -0.09332(18) 0.0104(5) Uani d . 1 1 . .
    C C3 0.6200(2) 0.0759(2) -0.08906(19) 0.0118(5) Uani d . 1 1 . .
    H H3 0.6325 0.0305 -0.1489 0.014 Uiso calc R 1 1 . .
    C C4 0.7328(2) 0.0828(2) 0.00604(19) 0.0114(5) Uani d . 1 1 . .
    C C5 0.7092(2) 0.1514(2) 0.09361(19) 0.0114(5) Uani d . 1 1 . .
    H H5 0.7828 0.1540 0.1581 0.014 Uiso calc R 1 1 . .
    C C6 0.4744(2) 0.2077(2) -0.00397(19) 0.0123(5) Uani d . 1 1 . .
    H H6 0.3875 0.2512 -0.0078 0.015 Uiso calc R 1 1 . .
    C C7 0.3884(2) 0.5320(2) 0.19736(19) 0.0135(5) Uani d . 1 1 . .
    C C8 0.2504(2) 0.1059(2) 0.34892(19) 0.0121(5) Uani d . 1 1 . .
    C C9 0.3220(3) 0.0977(2) 0.45873(19) 0.0122(5) Uani d . 1 1 . .
    H H9 0.2824 0.0509 0.5065 0.015 Uiso calc R 1 1 . .
    C C10 0.4545(3) 0.1615(2) 0.49542(19) 0.0126(5) Uani d . 1 1 . .
    C C11 0.5125(3) 0.2258(2) 0.42054(19) 0.0131(5) Uani d . 1 1 . .
    H H11 0.6029 0.2656 0.4450 0.016 Uiso calc R 1 1 . .
    C C12 0.3118(3) 0.1758(2) 0.27914(19) 0.0117(5) Uani d . 1 1 . .
    H H12 0.2610 0.1836 0.2064 0.014 Uiso calc R 1 1 . .
    N N1 0.5831(2) 0.21429(19) 0.08815(15) 0.0108(4) Uani d . 1 1 . .
    N N2 0.4436(2) 0.2330(2) 0.31413(15) 0.0122(4) Uani d . 1 1 . .
    O O1 0.74133(17) 0.32799(17) 0.32074(13) 0.0154(4) Uani d . 1 1 . .
    O O2 0.87405(18) 0.43130(18) 0.22547(13) 0.0179(4) Uani d . 1 1 . .
    O O3 0.85858(17) 0.02136(18) 0.00882(14) 0.0168(4) Uani d . 1 1 . .
    H H3A 0.9134 0.0264 0.0702 0.025 Uiso calc R 1 1 . .
    O O4 0.41994(18) 0.44819(17) 0.13440(13) 0.0178(4) Uani d . 1 1 . .
    O O5 0.45953(19) 0.55268(19) 0.29152(14) 0.0238(5) Uani d . 1 1 . .
    O O6 0.53504(19) 0.16272(18) 0.60036(13) 0.0188(4) Uani d . 1 1 . .
    H H6A 0.4885 0.1288 0.6391 0.028 Uiso calc R 1 1 . .
    Zn Zn1 0.55375(3) 0.32108(3) 0.21439(2) 0.01009(9) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 O2 . 1.239(3) ?
    C1 O1 . 1.270(3) ?
    C1 C2 4_666 1.516(3) ?
    C2 C3 . 1.385(3) ?
    C2 C6 . 1.390(3) ?
    C2 C1 4_565 1.516(3) ?
    C3 C4 . 1.395(3) ?
    C3 H3 . 0.9300 ?
    C4 O3 . 1.344(3) ?
    C4 C5 . 1.390(3) ?
    C5 N1 . 1.348(3) ?
    C5 H5 . 0.9300 ?
    C6 N1 . 1.348(3) ?
    C6 H6 . 0.9300 ?
    C7 O5 . 1.233(3) ?
    C7 O4 . 1.276(3) ?
    C7 C8 2 1.509(3) ?
    C8 C12 . 1.387(3) ?
    C8 C9 . 1.389(3) ?
    C8 C7 2_545 1.509(3) ?
    C9 C10 . 1.392(3) ?
    C9 H9 . 0.9300 ?
    C10 O6 . 1.356(3) ?
    C10 C11 . 1.387(3) ?
    C11 N2 . 1.345(3) ?
    C11 H11 . 0.9300 ?
    C12 N2 . 1.351(3) ?
    C12 H12 . 0.9300 ?
    N1 Zn1 . 2.034(2) ?
    N2 Zn1 . 2.052(2) ?
    O1 Zn1 . 1.9364(15) ?
    O3 H3A . 0.8200 ?
    O4 Zn1 . 1.9421(17) ?
    O6 H6A . 0.8200 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 C1 O1 . . 125.5(2) ?
    O2 C1 C2 . 4_666 120.3(2) ?
    O1 C1 C2 . 4_666 114.1(2) ?
    C3 C2 C6 . . 119.3(2) ?
    C3 C2 C1 . 4_565 120.8(2) ?
    C6 C2 C1 . 4_565 119.8(2) ?
    C2 C3 C4 . . 119.1(2) ?
    C2 C3 H3 . . 120.4 ?
    C4 C3 H3 . . 120.4 ?
    O3 C4 C5 . . 123.2(2) ?
    O3 C4 C3 . . 118.2(2) ?
    C5 C4 C3 . . 118.5(2) ?
    N1 C5 C4 . . 122.2(2) ?
    N1 C5 H5 . . 118.9 ?
    C4 C5 H5 . . 118.9 ?
    N1 C6 C2 . . 121.7(2) ?
    N1 C6 H6 . . 119.2 ?
    C2 C6 H6 . . 119.2 ?
    O5 C7 O4 . . 125.0(2) ?
    O5 C7 C8 . 2 119.4(2) ?
    O4 C7 C8 . 2 115.5(2) ?
    C12 C8 C9 . . 119.9(2) ?
    C12 C8 C7 . 2_545 119.2(2) ?
    C9 C8 C7 . 2_545 120.8(2) ?
    C8 C9 C10 . . 118.2(2) ?
    C8 C9 H9 . . 120.9 ?
    C10 C9 H9 . . 120.9 ?
    O6 C10 C11 . . 116.6(2) ?
    O6 C10 C9 . . 124.5(2) ?
    C11 C10 C9 . . 118.9(2) ?
    N2 C11 C10 . . 122.8(2) ?
    N2 C11 H11 . . 118.6 ?
    C10 C11 H11 . . 118.6 ?
    N2 C12 C8 . . 121.7(2) ?
    N2 C12 H12 . . 119.2 ?
    C8 C12 H12 . . 119.2 ?
    C5 N1 C6 . . 119.1(2) ?
    C5 N1 Zn1 . . 121.74(15) ?
    C6 N1 Zn1 . . 119.12(16) ?
    C11 N2 C12 . . 118.4(2) ?
    C11 N2 Zn1 . . 116.97(15) ?
    C12 N2 Zn1 . . 124.49(16) ?
    C1 O1 Zn1 . . 127.16(15) ?
    C4 O3 H3A . . 109.5 ?
    C7 O4 Zn1 . . 111.97(15) ?
    C10 O6 H6A . . 109.5 ?
    O1 Zn1 O4 . . 134.17(8) ?
    O1 Zn1 N1 . . 106.71(7) ?
    O4 Zn1 N1 . . 99.80(8) ?
    O1 Zn1 N2 . . 95.90(7) ?
    O4 Zn1 N2 . . 105.76(8) ?
    N1 Zn1 N2 . . 115.24(8) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O3 H3A O5 2_645 0.82 1.88 2.697(2) 175.2
    O6 H6A O2 4_566 0.82 1.83 2.651(3) 174.0
data_global
_journal_date_recd_electronic     2014-12-16
_journal_date_accepted     2015-01-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue      2
_journal_page_first     m23
_journal_page_last     m23
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2056989015000249
_journal_coeditor_code     WM5106
_publ_contact_author
;
      Hong-Ji Chen
      Department of Chemistry
      Jinan University
      Guangzhou, 510632
      People's Republic of China
;
_publ_contact_author_email     'thjchen@jnu.edu.cn'
_publ_contact_author_fax     '86-20-85223271'
_publ_contact_author_phone     '86-20-85223271'
_publ_section_title
;
Crystal structure of
poly[bis(μ₂-5-hydroxynicotinato-κ²N:O³)zinc]
;
loop_
    _publ_author_name
    _publ_author_address
    'Wang, Wen-Bing'
;     Department of Material Science and Engineering
      Jinan University
      Guangzhou 510632
      People's Republic of China
;
    'Xu, Shan-Shan'
;     Department of Material Science and Engineering
      Jinan University
      Guangzhou 510632
      People's Republic of China
;
    'Chen, Hong-Ji'
;     Department of Material Science and Engineering
      Jinan University
      Guangzhou 510632
      People's Republic of China
;
