##############################################################################
###                                                                        ###
###        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  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# 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.                                        #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2008-11-09
_journal_date_accepted     2008-11-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      1
_journal_page_first     m27
_journal_page_last     m27
_journal_paper_category     QM
_journal_coeditor_code     HB2841
_publ_contact_author_name     'Prof. Liu, Ying'
_publ_contact_author_address
;
      College of Chemistry and Chemical Engineering
      Liaocheng University
      Liaocheng 252059
      People's Republic of China
;
_publ_contact_author_email     'yllctu@yahoo.com.cn'
_publ_contact_author_fax     '0086-635-8230684'
_publ_contact_author_phone     '0086-635-8428220'
_publ_section_title
;
Triaqua(2,2'-bipyridine)(5-nitroisophthalato-κO)nickel(II) monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Liu, Ying'
;     College of Chemistry and Chemical Engineering
      Liaocheng University
      Liaocheng 252059
      People's Republic of China
;
    'He, Qingpeng'
;     College of Chemistry and Chemical Engineering
      Liaocheng University
      Liaocheng 252059
      People's Republic of China
;
    'Zhang, Xianxi'
;     College of Chemistry and Chemical Engineering
      Liaocheng University
      Liaocheng 252059
      People's Republic of China
;
    'Xue, Zechun'
;     College of Chemistry and Chemical Engineering
      Liaocheng University
      Liaocheng 252059
      People's Republic of China
;
    'Lv, Chunyan'
;     College of Chemistry and Chemical Engineering
      Liaocheng University
      Liaocheng 252059
      People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Triaqua(2,2'-bipyridine)(5-nitroisophthalato-κO)nickel(II)
monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H17 N3 Ni O9, H2 O'
_chemical_formula_sum     'C18 H19 N3 Ni O10'
_chemical_formula_iupac     '[Ni (C8 H3 N O6) (C10 H8 N2) (H2 O)3], H2 O'
_chemical_formula_weight     496.05
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.4867(10)
_cell_length_b     10.717(3)
_cell_length_c     12.773(2)
_cell_angle_alpha     89.798(10)
_cell_angle_beta     87.89(2)
_cell_angle_gamma     74.675(10)
_cell_volume     987.7(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3823
_cell_measurement_theta_min     1.60
_cell_measurement_theta_max     25.99
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.668
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     512
_exptl_absorpt_coefficient_mu     1.047
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.885
_exptl_absorpt_correction_T_max     0.921
_exptl_special_details
;
;
_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 APEXII CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5649
_diffrn_reflns_av_R_equivalents     0.0160
_diffrn_reflns_av_sigmaI/netI     0.0341
_diffrn_reflns_theta_min     1.60
_diffrn_reflns_theta_max     25.99
_diffrn_reflns_theta_full     25.99
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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     3823
_reflns_number_gt     3271
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0506
_refine_ls_R_factor_gt     0.0428
_refine_ls_wR_factor_gt     0.1145
_refine_ls_wR_factor_ref     0.1216
_refine_ls_goodness_of_fit_ref     1.005
_refine_ls_restrained_S_all     1.004
_refine_ls_number_reflns     3823
_refine_ls_number_parameters     314
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.071P)²+0.9983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     'difmap and geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.992
_refine_diff_density_min     -0.727
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_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 0.72908(5) -0.02881(3) 0.78571(3) 0.02430(16) Uani d . 1 . .
    C C1 0.8232(5) -0.3096(3) 0.8659(2) 0.0303(7) Uani d . 1 . .
    H H1 0.7701 -0.2738 0.9296 0.036 Uiso calc R 1 . .
    C C2 0.8972(5) -0.4404(3) 0.8591(3) 0.0371(8) Uani d . 1 . .
    H H2 0.8903 -0.4931 0.9163 0.044 Uiso calc R 1 . .
    C C3 0.9816(5) -0.4922(3) 0.7667(3) 0.0385(8) Uani d . 1 . .
    H H3 1.0368 -0.5807 0.7612 0.046 Uiso calc R 1 . .
    C C4 0.9848(5) -0.4139(3) 0.6820(3) 0.0321(7) Uani d . 1 . .
    H H4 1.0424 -0.4480 0.6187 0.038 Uiso calc R 1 . .
    C C5 0.9009(4) -0.2836(3) 0.6926(2) 0.0227(6) Uani d . 1 . .
    C C6 0.8764(4) -0.1940(3) 0.6036(2) 0.0254(6) Uani d . 1 . .
    C C7 0.7338(5) 0.0090(3) 0.5475(3) 0.0360(8) Uani d . 1 . .
    H H7 0.6633 0.0927 0.5628 0.043 Uiso calc R 1 . .
    C C8 0.7884(6) -0.0224(4) 0.4454(3) 0.0476(9) Uani d . 1 . .
    H H8 0.7524 0.0376 0.3922 0.057 Uiso calc R 1 . .
    C C9 0.8975(7) -0.1445(4) 0.4233(3) 0.0532(11) Uani d . 1 . .
    H H9 0.9406 -0.1680 0.3551 0.064 Uiso calc R 1 . .
    C C10 0.9418(6) -0.2309(4) 0.5028(3) 0.0429(9) Uani d . 1 . .
    H H10 1.0157 -0.3141 0.4893 0.052 Uiso calc R 1 . .
    C C11 0.5174(4) 0.2464(3) 0.8072(3) 0.0296(7) Uani d . 1 . .
    C C12 0.4966(4) 0.3864(3) 0.7871(2) 0.0245(6) Uani d . 1 . .
    C C13 0.4091(4) 0.4774(3) 0.8608(2) 0.0244(6) Uani d . 1 . .
    H H13 0.3675 0.4506 0.9243 0.029 Uiso calc R 1 . .
    C C14 0.3821(4) 0.6079(3) 0.8421(2) 0.0218(6) Uani d . 1 . .
    C C15 0.2887(4) 0.7042(3) 0.9250(2) 0.0229(6) Uani d . 1 . .
    C C16 0.4381(4) 0.6470(3) 0.7464(2) 0.0242(6) Uani d . 1 . .
    H H16 0.4168 0.7345 0.7311 0.029 Uiso calc R 1 . .
    C C17 0.5258(4) 0.5548(3) 0.6739(2) 0.0237(6) Uani d . 1 . .
    C C18 0.5605(4) 0.4251(3) 0.6923(2) 0.0267(6) Uani d . 1 . .
    H H18 0.6250 0.3647 0.6429 0.032 Uiso calc R 1 . .
    H H1W 0.394(6) 0.0433(19) 0.814(4) 0.080 Uiso d D 1 . .
    H H2W 0.430(7) -0.089(3) 0.824(3) 0.080 Uiso d D 1 . .
    H H3W 1.002(7) 0.0536(18) 0.815(4) 0.080 Uiso d D 1 . .
    H H4W 1.071(6) -0.077(3) 0.827(3) 0.080 Uiso d D 1 . .
    H H5W 0.784(5) -0.065(3) 0.979(4) 0.080 Uiso d D 1 . .
    H H6W 0.696(6) 0.062(2) 0.980(4) 0.080 Uiso d D 1 . .
    H H7W 0.857(4) 0.785(5) 0.129(4) 0.080 Uiso d D 1 . .
    H H8W 1.005(6) 0.792(5) 0.064(2) 0.080 Uiso d D 1 . .
    N N1 0.5843(4) 0.5975(3) 0.5725(2) 0.0317(6) Uani d . 1 . .
    N N2 0.7764(3) -0.0739(2) 0.62575(19) 0.0254(5) Uani d . 1 . .
    N N3 0.8242(3) -0.2316(2) 0.78473(18) 0.0236(5) Uani d . 1 . .
    O O1 0.6531(3) 0.16736(19) 0.76279(17) 0.0296(5) Uani d . 1 . .
    O O2 0.3983(4) 0.2176(2) 0.8663(3) 0.0569(8) Uani d . 1 . .
    O O3 0.2273(3) 0.6637(2) 1.00532(18) 0.0380(6) Uani d . 1 . .
    O O4 0.2779(3) 0.82113(19) 0.90681(17) 0.0294(5) Uani d . 1 . .
    O O5 0.5189(4) 0.7083(2) 0.54771(19) 0.0495(7) Uani d . 1 . .
    O O6 0.6974(4) 0.5196(2) 0.51729(18) 0.0413(6) Uani d . 1 . .
    O O1W 0.4496(3) -0.0279(2) 0.79179(19) 0.0316(5) Uani d D 1 . .
    O O2W 1.0016(3) -0.0185(2) 0.79477(19) 0.0318(5) Uani d D 1 . .
    O O3W 0.7027(4) -0.0088(2) 0.95279(18) 0.0391(6) Uani d D 1 . .
    O O4W 0.9500(5) 0.8091(4) 0.1199(5) 0.115(2) Uani d D 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
    Ni1 O1 . 2.051(2) y
    Ni1 O2W . 2.079(2) y
    Ni1 O1W . 2.088(2) y
    Ni1 O3W . 2.142(2) y
    Ni1 N2 . 2.097(2) y
    Ni1 N3 . 2.100(2) y
    C1 N3 . 1.331(4) ?
    C1 C2 . 1.365(5) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.366(5) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.371(5) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.376(4) ?
    C4 H4 . 0.9300 ?
    C5 N3 . 1.345(4) ?
    C5 C6 . 1.471(4) ?
    C6 N2 . 1.331(4) ?
    C6 C10 . 1.382(4) ?
    C7 N2 . 1.326(4) ?
    C7 C8 . 1.369(5) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.371(6) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.361(5) ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C11 O2 . 1.246(4) ?
    C11 O1 . 1.256(4) ?
    C11 C12 . 1.490(4) ?
    C12 C13 . 1.375(4) ?
    C12 C18 . 1.387(4) ?
    C13 C14 . 1.380(4) ?
    C13 H13 . 0.9300 ?
    C14 C16 . 1.377(4) ?
    C14 C15 . 1.499(4) ?
    C15 O3 . 1.232(4) ?
    C15 O4 . 1.256(3) ?
    C16 C17 . 1.372(4) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.366(4) ?
    C17 N1 . 1.463(4) ?
    C18 H18 . 0.9300 ?
    N1 O5 . 1.205(4) ?
    N1 O6 . 1.224(3) ?
    O1W H1W . 0.81(3) ?
    O1W H2W . 0.82(4) ?
    O2W H3W . 0.82(3) ?
    O2W H4W . 0.82(4) ?
    O3W H5W . 0.82(4) ?
    O3W H6W . 0.82(3) ?
    O4W H7W . 0.81(4) ?
    O4W H8W . 0.81(3) ?
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 O2W . . 88.23(9) ?
    O1 Ni1 O1W . . 89.39(9) ?
    O2W Ni1 O1W . . 173.81(9) ?
    O1 Ni1 N2 . . 94.35(9) ?
    O2W Ni1 N2 . . 89.63(10) ?
    O1W Ni1 N2 . . 96.25(10) ?
    O1 Ni1 N3 . . 170.92(9) ?
    O2W Ni1 N3 . . 89.18(9) ?
    O1W Ni1 N3 . . 94.02(9) ?
    N2 Ni1 N3 . . 76.92(9) ?
    O1 Ni1 O3W . . 93.00(9) ?
    O2W Ni1 O3W . . 88.23(10) ?
    O1W Ni1 O3W . . 86.19(10) ?
    N2 Ni1 O3W . . 172.27(9) ?
    N3 Ni1 O3W . . 95.62(9) ?
    N3 C1 C2 . . 122.5(3) ?
    N3 C1 H1 . . 118.8 ?
    C2 C1 H1 . . 118.8 ?
    C1 C2 C3 . . 118.7(3) ?
    C1 C2 H2 . . 120.7 ?
    C3 C2 H2 . . 120.6 ?
    C2 C3 C4 . . 120.0(3) ?
    C2 C3 H3 . . 120.0 ?
    C4 C3 H3 . . 120.0 ?
    C3 C4 C5 . . 118.5(3) ?
    C3 C4 H4 . . 120.8 ?
    C5 C4 H4 . . 120.8 ?
    N3 C5 C4 . . 121.7(3) ?
    N3 C5 C6 . . 115.5(2) ?
    C4 C5 C6 . . 122.7(3) ?
    N2 C6 C10 . . 121.4(3) ?
    N2 C6 C5 . . 114.9(3) ?
    C10 C6 C5 . . 123.5(3) ?
    N2 C7 C8 . . 123.3(3) ?
    N2 C7 H7 . . 118.4 ?
    C8 C7 H7 . . 118.4 ?
    C9 C8 C7 . . 118.3(3) ?
    C9 C8 H8 . . 120.8 ?
    C7 C8 H8 . . 120.8 ?
    C10 C9 C8 . . 119.0(3) ?
    C10 C9 H9 . . 120.5 ?
    C8 C9 H9 . . 120.5 ?
    C9 C10 C6 . . 119.6(3) ?
    C9 C10 H10 . . 120.2 ?
    C6 C10 H10 . . 120.2 ?
    O2 C11 O1 . . 125.6(3) ?
    O2 C11 C12 . . 117.3(3) ?
    O1 C11 C12 . . 117.1(3) ?
    C13 C12 C18 . . 120.0(3) ?
    C13 C12 C11 . . 120.1(3) ?
    C18 C12 C11 . . 119.9(3) ?
    C14 C13 C12 . . 121.1(3) ?
    C14 C13 H13 . . 119.5 ?
    C12 C13 H13 . . 119.5 ?
    C13 C14 C16 . . 119.1(3) ?
    C13 C14 C15 . . 119.5(3) ?
    C16 C14 C15 . . 121.3(3) ?
    O3 C15 O4 . . 124.8(3) ?
    O3 C15 C14 . . 118.2(2) ?
    O4 C15 C14 . . 117.1(3) ?
    C17 C16 C14 . . 119.0(3) ?
    C17 C16 H16 . . 120.5 ?
    C14 C16 H16 . . 120.5 ?
    C18 C17 C16 . . 122.9(3) ?
    C18 C17 N1 . . 118.6(3) ?
    C16 C17 N1 . . 118.5(3) ?
    C17 C18 C12 . . 117.8(3) ?
    C17 C18 H18 . . 121.1 ?
    C12 C18 H18 . . 121.1 ?
    O5 N1 O6 . . 123.2(3) ?
    O5 N1 C17 . . 118.1(3) ?
    O6 N1 C17 . . 118.7(3) ?
    C7 N2 C6 . . 118.3(3) ?
    C7 N2 Ni1 . . 125.9(2) ?
    C6 N2 Ni1 . . 115.4(2) ?
    C1 N3 C5 . . 118.7(3) ?
    C1 N3 Ni1 . . 126.6(2) ?
    C5 N3 Ni1 . . 114.67(18) ?
    C11 O1 Ni1 . . 125.67(19) ?
    Ni1 O1W H1W . . 105(4) ?
    Ni1 O1W H2W . . 113(4) ?
    H1W O1W H2W . . 116(3) ?
    Ni1 O2W H3W . . 109(3) ?
    Ni1 O2W H4W . . 116(4) ?
    H3W O2W H4W . . 113(3) ?
    Ni1 O3W H5W . . 109(3) ?
    Ni1 O3W H6W . . 120(4) ?
    H5W O3W H6W . . 111(3) ?
    H7W O4W H8W . . 116(3) ?
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
    O1W H1W O2 . 0.81(3) 2.00(3) 2.727(3) 150(5)
    O1W H2W O4 1_545 0.82(4) 1.96(5) 2.715(3) 154(4)
    O2W H3W O4W 2_766 0.82(3) 1.82(4) 2.614(4) 166(4)
    O2W H4W O4 1_645 0.82(4) 1.96(4) 2.757(3) 164(4)
    O3W H5W O4W 1_546 0.82(4) 2.42(2) 3.185(7) 156(5)
    O3W H6W O4 2_667 0.82(3) 1.97(2) 2.735(3) 155(4)
    O4W H7W O2 2_666 0.81(4) 1.91(2) 2.697(4) 161(5)
    O4W H8W O3 1_654 0.81(3) 1.98(4) 2.639(4) 138(5)
