##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2009-05-30
_journal_date_accepted     2009-07-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      8
_journal_page_first     m902
_journal_page_last     m902
_journal_paper_category     QM
_journal_coeditor_code     HY2203
_publ_contact_author_name     'Jianing Xu, Guangshan Zhu'
_publ_contact_author_address
;
Key Laboratory of Inorganic Synthesis and Preparative Chemistry
Jilin University
Changchun, 130012
People's Republic of China
;
_publ_contact_author_email     xujianing@email.jlu.edu.cn
_publ_contact_author_fax     +86-431-85168439
_publ_contact_author_phone     +86-431-85168439
_publ_section_title
;\
Poly[diaqua(\m~3~-8-oxidoquinoline-5-sulfonato-\k^4^<i>N</i>,<i>O</i>^8^:\
<i>O</i>^5^:<i>O</i>^8^)nickel(II)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ying Wang' .
;
Key Laboratory of Inorganic Synthesis and Preparative Chemistry
Jilin University
Changchun 130012
People's Republic of China
;
    'Li Wang' .
;
Key Laboratory of Inorganic Synthesis and Preparative Chemistry
Jilin University
Changchun 130012
People's Republic of China
;
    'Jianing Xu' .
;
Key Laboratory of Inorganic Synthesis and Preparative Chemistry
Jilin University
Changchun 130012
People's Republic of China
;
    'Guangshan Zhu'
;
Additional correspondence author, e-mail: <b>PLEASE SUPPLY</b>
;
;
Key Laboratory of Inorganic Synthesis and Preparative Chemistry
Jilin University
Changchun 130012
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[diaqua(\m~3~-8-oxidoquinoline-5-sulfonato-
\k^4^<i>N</i>,<i>O</i>^8^:<i>O</i>^5^:<i>O</i>^8^)nickel(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H9 N Ni O6 S'
_chemical_formula_sum     'C9 H9 N Ni O6 S'
_chemical_formula_iupac     '[Ni (C9 H5 N O4 S) (H2 O)2]'
_chemical_formula_weight     317.94
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     9.2067(8)
_cell_length_b     15.0504(13)
_cell_length_c     16.1599(14)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2239.2(3)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     2198
_cell_measurement_theta_min     2.52
_cell_measurement_theta_max     28.05
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.886
_exptl_crystal_density_meas     1.886
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1296
_exptl_absorpt_coefficient_mu     1.938
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.601
_exptl_absorpt_correction_T_max     0.701
_diffrn_ambient_temperature     293(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 SMART APEX CCD'
_diffrn_measurement_method     '\f and \w'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11973
_diffrn_reflns_av_R_equivalents     0.0365
_diffrn_reflns_av_sigmaI/netI     0.0269
_diffrn_reflns_theta_min     2.52
_diffrn_reflns_theta_max     25.99
_diffrn_reflns_theta_full     25.99
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     2198
_reflns_number_gt     1874
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0373
_refine_ls_R_factor_gt     0.0314
_refine_ls_wR_factor_gt     0.0765
_refine_ls_wR_factor_ref     0.0793
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_restrained_S_all     1.024
_refine_ls_number_reflns     2198
_refine_ls_number_parameters     171
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^] where P=(Fo^2^+2Fc^2^)/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     0.640
_refine_diff_density_min     -0.266
_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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                     'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_disorder_assembly
    _atom_site_disorder_group
    Ni Ni1 0.10943(3) 0.058524(19) 0.446648(17) 0.02363(12) Uani d . 1 . .
    O O5W -0.0374(2) 0.16474(12) 0.44545(10) 0.0326(4) Uani d D 1 . .
    H H5WA -0.0848 0.1645 0.4884 0.049 Uiso calc RD 1 . .
    O O1 0.04736(19) 0.03393(11) 0.56593(9) 0.0264(4) Uani d . 1 . .
    N N1 0.0998(2) 0.05336(12) 0.31986(12) 0.0250(5) Uani d . 1 . .
    C C8 -0.0750(3) -0.05668(14) 0.35675(14) 0.0232(5) Uani d . 1 . .
    C C9 0.0015(3) -0.00829(15) 0.29298(13) 0.0231(5) Uani d . 1 . .
    C C4 -0.0248(3) -0.02414(16) 0.20803(13) 0.0251(5) Uani d . 1 . .
    C C2 0.1498(3) 0.09088(18) 0.17944(15) 0.0338(6) Uani d . 1 . .
    H H2A 0.2007 0.1263 0.1423 0.041 Uiso calc R 1 . .
    C C3 0.0542(3) 0.02903(17) 0.15126(14) 0.0300(6) Uani d . 1 . .
    H H3B 0.0406 0.0216 0.0947 0.036 Uiso calc R 1 . .
    C C5 -0.1275(3) -0.09119(16) 0.18792(14) 0.0256(5) Uani d . 1 . .
    C C1 0.1711(3) 0.10083(16) 0.26430(15) 0.0311(6) Uani d . 1 . .
    H H1B 0.2383 0.1426 0.2826 0.037 Uiso calc R 1 . .
    C C6 -0.1969(3) -0.13796(16) 0.24900(15) 0.0310(6) Uani d . 1 . .
    H H6A -0.2631 -0.1819 0.2342 0.037 Uiso calc R 1 . .
    C C7 -0.1711(3) -0.12159(15) 0.33312(15) 0.0314(6) Uani d . 1 . .
    H H7A -0.2193 -0.1549 0.3731 0.038 Uiso calc R 1 . .
    O O6W 0.2752(2) 0.14637(13) 0.45841(13) 0.0415(5) Uani d D 1 . .
    H H6WA 0.2501 0.1948 0.4401 0.062 Uiso calc RD 1 . .
    H H5WB -0.011(3) 0.2155(12) 0.4428(14) 0.029(7) Uiso d D 1 . .
    H H6WB 0.347(3) 0.134(2) 0.4814(19) 0.060(11) Uiso d D 1 . .
    S S1 -0.16782(7) -0.11580(4) 0.08365(4) 0.02460(16) Uani d . 1 . .
    O O2 -0.21464(19) -0.03403(11) 0.04239(9) 0.0293(4) Uani d . 1 . .
    O O4 -0.03579(19) -0.15043(12) 0.04607(10) 0.0352(4) Uani d . 1 . .
    O O3 -0.28431(19) -0.18166(11) 0.08585(10) 0.0313(4) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Ni1 0.0259(2) 0.0217(2) 0.02325(19) -0.00303(12) -0.00136(12) 0.00040(11)
    O5W 0.0340(11) 0.0262(10) 0.0375(10) 0.0004(8) 0.0078(8) 0.0026(8)
    O1 0.0293(10) 0.0275(9) 0.0225(8) -0.0058(8) 0.0005(7) -0.0008(7)
    N1 0.0235(11) 0.0235(11) 0.0279(11) -0.0013(8) -0.0027(8) -0.0001(8)
    C8 0.0250(13) 0.0217(12) 0.0230(12) 0.0009(9) 0.0008(9) 0.0002(9)
    C9 0.0191(11) 0.0232(12) 0.0270(12) 0.0017(9) -0.0022(9) -0.0010(9)
    C4 0.0246(13) 0.0263(12) 0.0245(12) 0.0038(10) -0.0011(10) -0.0017(9)
    C2 0.0348(15) 0.0385(15) 0.0282(13) -0.0071(12) 0.0025(11) 0.0077(12)
    C3 0.0305(14) 0.0348(14) 0.0246(12) -0.0007(11) -0.0002(10) 0.0009(10)
    C5 0.0259(13) 0.0259(12) 0.0250(12) 0.0028(10) -0.0012(10) -0.0020(10)
    C1 0.0317(14) 0.0299(14) 0.0317(13) -0.0106(11) -0.0051(11) 0.0019(10)
    C6 0.0338(14) 0.0265(13) 0.0327(13) -0.0065(11) -0.0032(11) -0.0038(11)
    C7 0.0358(15) 0.0308(14) 0.0276(13) -0.0072(11) 0.0013(11) 0.0017(10)
    O6W 0.0318(11) 0.0256(10) 0.0670(13) -0.0053(8) -0.0201(10) 0.0100(9)
    S1 0.0260(3) 0.0232(3) 0.0246(3) 0.0021(2) -0.0014(2) -0.0041(2)
    O2 0.0330(10) 0.0263(9) 0.0284(9) 0.0054(8) -0.0022(7) 0.0002(7)
    O4 0.0320(10) 0.0358(11) 0.0377(10) 0.0081(8) 0.0043(8) -0.0047(8)
    O3 0.0353(10) 0.0276(9) 0.0310(9) -0.0038(8) -0.0036(7) -0.0052(7)
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
    Ni1 O1 5_556 2.0153(17) y
    Ni1 O6W . 2.0285(19) y
    Ni1 O1 . 2.0443(16) y
    Ni1 N1 . 2.052(2) y
    Ni1 O5W . 2.0936(19) y
    Ni1 O2 6_656 2.1437(17) y
    O5W H5WA . 0.8200 ?
    O5W H5WB . 0.804(17) ?
    O1 C8 5_556 1.320(3) ?
    N1 C1 . 1.322(3) ?
    N1 C9 . 1.367(3) ?
    C8 O1 5_556 1.320(3) ?
    C8 C7 . 1.372(3) ?
    C8 C9 . 1.445(3) ?
    C9 C4 . 1.414(3) ?
    C4 C3 . 1.418(3) ?
    C4 C5 . 1.421(3) ?
    C2 C3 . 1.360(4) ?
    C2 C1 . 1.393(3) ?
    C2 H2A . 0.9300 ?
    C3 H3B . 0.9300 ?
    C5 C6 . 1.371(3) ?
    C5 S1 . 1.765(2) ?
    C1 H1B . 0.9300 ?
    C6 C7 . 1.402(3) ?
    C6 H6A . 0.9300 ?
    C7 H7A . 0.9300 ?
    O6W H6WA . 0.8200 ?
    O6W H6WB . 0.784(17) ?
    S1 O4 . 1.4553(18) ?
    S1 O3 . 1.4608(17) ?
    S1 O2 . 1.4645(17) ?
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
    O1 Ni1 O6W 5_556 . 176.93(8) ?
    O1 Ni1 O1 5_556 . 76.69(7) ?
    O6W Ni1 O1 . . 103.89(8) ?
    O1 Ni1 N1 5_556 . 80.92(7) ?
    O6W Ni1 N1 . . 98.67(8) ?
    O1 Ni1 N1 . . 157.28(7) ?
    O1 Ni1 O5W 5_556 . 93.64(8) ?
    O6W Ni1 O5W . . 89.40(8) ?
    O1 Ni1 O5W . . 88.06(7) ?
    N1 Ni1 O5W . . 89.54(7) ?
    O1 Ni1 O2 5_556 . 59.09(4) ?
    O6W Ni1 O2 . . 120.98(6) ?
    O1 Ni1 O2 . . 133.91(5) ?
    N1 Ni1 O2 . 6_656 95.19(7) ?
    O5W Ni1 O2 . 6_656 170.00(7) ?
    Ni1 O5W H5WA . . 109.5 ?
    Ni1 O5W H5WB . . 122(2) ?
    H5WA O5W H5WB . . 102.2 ?
    C8 O1 Ni1 5_556 5_556 114.35(14) ?
    C8 O1 Ni1 5_556 . 142.34(15) ?
    Ni1 O1 Ni1 5_556 . 103.31(7) ?
    C1 N1 C9 . . 118.7(2) ?
    C1 N1 Ni1 . . 129.50(16) ?
    C9 N1 Ni1 . . 111.81(15) ?
    O1 C8 C7 5_556 . 124.9(2) ?
    O1 C8 C9 5_556 . 116.8(2) ?
    C7 C8 C9 . . 118.3(2) ?
    N1 C9 C4 . . 122.4(2) ?
    N1 C9 C8 . . 115.98(19) ?
    C4 C9 C8 . . 121.6(2) ?
    C9 C4 C3 . . 116.4(2) ?
    C9 C4 C5 . . 117.1(2) ?
    C3 C4 C5 . . 126.5(2) ?
    C3 C2 C1 . . 119.6(2) ?
    C3 C2 H2A . . 120.2 ?
    C1 C2 H2A . . 120.2 ?
    C2 C3 C4 . . 120.1(2) ?
    C2 C3 H3B . . 119.9 ?
    C4 C3 H3B . . 119.9 ?
    C6 C5 C4 . . 120.7(2) ?
    C6 C5 S1 . . 118.81(19) ?
    C4 C5 S1 . . 120.49(18) ?
    N1 C1 C2 . . 122.7(2) ?
    N1 C1 H1B . . 118.6 ?
    C2 C1 H1B . . 118.6 ?
    C5 C6 C7 . . 121.9(2) ?
    C5 C6 H6A . . 119.0 ?
    C7 C6 H6A . . 119.0 ?
    C8 C7 C6 . . 120.3(2) ?
    C8 C7 H7A . . 119.9 ?
    C6 C7 H7A . . 119.9 ?
    Ni1 O6W H6WA . . 109.5 ?
    Ni1 O6W H6WB . . 122(2) ?
    H6WA O6W H6WB . . 128.7 ?
    O4 S1 O3 . . 112.36(11) ?
    O4 S1 O2 . . 110.91(10) ?
    O3 S1 O2 . . 111.42(10) ?
    O4 S1 C5 . . 107.33(11) ?
    O3 S1 C5 . . 105.87(10) ?
    O2 S1 C5 . . 108.68(10) ?
    S1 O2 Ni1 . 6_556 136.95(11) ?
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
    O5W H5WA O3 2_455 0.82 2.00 2.812(2) 171
    O5W H5WB O4 3 0.80(2) 2.07(2) 2.866(3) 170(2)
    O6W H6WA O3 3 0.82 1.93 2.687(2) 153
    O6W H6WB O4 2 0.78(2) 2.04(2) 2.787(3) 159(3)