##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[aqua[μ₂-cis-1,2-bis(4-pyridyl)ethylene-
κ²N:N'](μ₂-5-nitroisophthalato-
κ³O:O',O'')nickel(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H15 N3 Ni O7'
_chemical_formula_sum     'C20 H15 N3 Ni O7'
_chemical_formula_iupac     '[Ni (C8 H3 N O6) (C12 H10 N2) (H2 O)]'
_chemical_formula_weight     468.06
_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     9.3723(6)
_cell_length_b     10.9947(7)
_cell_length_c     11.1704(8)
_cell_angle_alpha     109.9700(10)
_cell_angle_beta     90.1900(10)
_cell_angle_gamma     110.7270(10)
_cell_volume     1001.68(12)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     563
_cell_measurement_theta_min     2.30
_cell_measurement_theta_max     25.23
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.43
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.552
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     480
_exptl_absorpt_coefficient_mu     1.017
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.6688
_exptl_absorpt_correction_T_max     0.8624
_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 CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5380
_diffrn_reflns_av_R_equivalents     0.0114
_diffrn_reflns_av_sigmaI/netI     0.0227
_diffrn_reflns_theta_min     1.96
_diffrn_reflns_theta_max     25.30
_diffrn_reflns_theta_full     25.30
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.983
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_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     3580
_reflns_number_gt     3332
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0334
_refine_ls_R_factor_gt     0.0313
_refine_ls_wR_factor_gt     0.0873
_refine_ls_wR_factor_ref     0.0887
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_restrained_S_all     1.044
_refine_ls_number_reflns     3580
_refine_ls_number_parameters     287
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0584P)²+0.2791P] 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     1.046
_refine_diff_density_min     -0.287
_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     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT (Bruker, 2002)'
_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 -0.10441(3) 0.65566(2) 0.40788(2) 0.02504(11) Uani d . 1 . .
    O O1 0.08218(16) 0.83742(14) 0.52003(14) 0.0310(3) Uani d . 1 . .
    O O2 0.12955(16) 0.65335(15) 0.40496(14) 0.0317(3) Uani d . 1 . .
    O O3 0.72083(17) 0.72162(16) 0.46313(14) 0.0335(3) Uani d . 1 . .
    O O4 0.7598(2) 0.76834(19) 0.67483(15) 0.0452(4) Uani d . 1 . .
    O O5 0.7148(2) 1.2514(2) 0.8534(2) 0.0669(6) Uani d . 1 . .
    O O6 0.4914(3) 1.2513(2) 0.8145(3) 0.0922(9) Uani d . 1 . .
    O O7 -0.10853(19) 0.59321(17) 0.56426(15) 0.0368(4) Uani d D 1 . .
    H H7C -0.1478 0.6361 0.6203 0.055 Uiso calc R 1 . .
    N N1 -0.2423(2) 0.45995(18) 0.28631(17) 0.0310(4) Uani d . 1 . .
    N N2 -0.0886(2) 0.73429(18) 0.26156(16) 0.0295(4) Uani d . 1 . .
    N N3 0.5841(2) 1.1956(2) 0.79624(19) 0.0459(5) Uani d . 1 . .
    C C1 0.1744(2) 0.7762(2) 0.48722(19) 0.0267(4) Uani d . 1 . .
    C C2 0.3389(2) 0.8505(2) 0.55081(19) 0.0274(4) Uani d . 1 . .
    C C3 0.4422(2) 0.7831(2) 0.52789(19) 0.0288(4) Uani d . 1 . .
    H H3 0.4126 0.6938 0.4655 0.035 Uiso calc R 1 . .
    C C4 0.5902(2) 0.8484(2) 0.59767(18) 0.0291(4) Uani d . 1 . .
    C C5 0.6353(2) 0.9824(2) 0.6881(2) 0.0328(5) Uani d . 1 . .
    H H5 0.7322 1.0259 0.7372 0.039 Uiso calc R 1 . .
    C C6 0.5339(2) 1.0506(2) 0.70426(19) 0.0314(4) Uani d . 1 . .
    C C7 0.3861(2) 0.9872(2) 0.63851(19) 0.0307(4) Uani d . 1 . .
    H H7A 0.3195 1.0348 0.6525 0.037 Uiso calc R 1 . .
    C C8 0.6993(2) 0.7724(2) 0.57767(19) 0.0296(4) Uani d . 1 . .
    C C9 -0.1887(3) 0.3572(2) 0.2488(2) 0.0427(6) Uani d . 1 . .
    H H9 -0.0886 0.3762 0.2815 0.051 Uiso calc R 1 . .
    C C10 -0.2739(3) 0.2259(2) 0.1648(2) 0.0444(6) Uani d . 1 . .
    H H10 -0.2310 0.1581 0.1412 0.053 Uiso calc R 1 . .
    C C11 -0.4237(3) 0.1925(2) 0.1143(2) 0.0363(5) Uani d . 1 . .
    C C12 -0.4787(3) 0.2997(3) 0.1542(2) 0.0475(6) Uani d . 1 . .
    H H12 -0.5788 0.2831 0.1235 0.057 Uiso calc R 1 . .
    C C13 -0.3868(3) 0.4297(2) 0.2382(2) 0.0436(6) Uani d . 1 . .
    H H13 -0.4263 0.4998 0.2628 0.052 Uiso calc R 1 . .
    C C14 -0.5208(3) 0.0535(3) 0.0252(2) 0.0428(5) Uani d . 1 . .
    C C15 -0.0938(3) 0.6642(2) 0.1362(2) 0.0435(6) Uani d . 1 . .
    H H15 -0.1075 0.5704 0.1097 0.052 Uiso calc R 1 . .
    C C16 -0.0798(3) 0.7238(3) 0.0449(2) 0.0478(6) Uani d . 1 . .
    H H16 -0.0861 0.6701 -0.0412 0.057 Uiso calc R 1 . .
    C C17 -0.0564(3) 0.8640(2) 0.0810(2) 0.0354(5) Uani d . 1 . .
    C C18 -0.0545(2) 0.9364(2) 0.2110(2) 0.0322(5) Uani d . 1 . .
    H H18 -0.0422 1.0300 0.2400 0.039 Uiso calc R 1 . .
    C C19 -0.0710(2) 0.8682(2) 0.2961(2) 0.0309(4) Uani d . 1 . .
    H H19 -0.0697 0.9182 0.3824 0.037 Uiso calc R 1 . .
    C C20 -0.0330(3) 0.9319(2) -0.0139(2) 0.0388(5) Uani d . 1 . .
    H H20 -0.0673 0.8748 -0.1000 0.047 Uiso calc R 1 . .
    H H14 -0.618(3) 0.041(3) 0.004(3) 0.047 Uiso d . 1 . .
    H H7B -0.133(3) 0.5144(15) 0.564(3) 0.058 Uiso 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 O3 1_455 2.0326(14) y
    Ni1 N1 . 2.0417(17) y
    Ni1 N2 . 2.0777(17) y
    Ni1 O7 . 2.0797(15) y
    Ni1 O1 . 2.1031(14) y
    Ni1 O2 . 2.2021(14) y
    Ni1 C1 . 2.470(2) ?
    O1 C1 . 1.257(2) ?
    O2 C1 . 1.262(2) ?
    O3 C8 . 1.258(2) ?
    O3 Ni1 1_655 2.0326(14) ?
    O4 C8 . 1.244(3) ?
    O5 N3 . 1.217(3) ?
    O6 N3 . 1.210(3) ?
    O7 H7C . 0.8200 ?
    O7 H7B . 0.814(10) ?
    N1 C9 . 1.335(3) ?
    N1 C13 . 1.337(3) ?
    N2 C19 . 1.336(3) ?
    N2 C15 . 1.339(3) ?
    N3 C6 . 1.471(3) ?
    C1 C2 . 1.501(3) ?
    C2 C3 . 1.390(3) ?
    C2 C7 . 1.391(3) ?
    C3 C4 . 1.397(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.382(3) ?
    C4 C8 . 1.507(3) ?
    C5 C6 . 1.383(3) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.380(3) ?
    C7 H7A . 0.9300 ?
    C9 C10 . 1.363(3) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.383(3) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.388(3) ?
    C11 C14 . 1.458(3) ?
    C12 C13 . 1.368(3) ?
    C12 H12 . 0.9300 ?
    C13 H13 . 0.9300 ?
    C14 C14 2_455 1.314(5) ?
    C14 H14 . 0.89(3) ?
    C15 C16 . 1.372(3) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.387(3) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.394(3) ?
    C17 C20 . 1.468(3) ?
    C18 C19 . 1.377(3) ?
    C18 H18 . 0.9300 ?
    C19 H19 . 0.9300 ?
    C20 C20 2_575 1.322(5) ?
    C20 H20 . 0.9300 ?
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
    O3 Ni1 N1 1_455 . 95.70(7) ?
    O3 Ni1 N2 1_455 . 89.29(6) ?
    N1 Ni1 N2 . . 91.76(7) ?
    O3 Ni1 O7 1_455 . 90.31(6) ?
    N1 Ni1 O7 . . 92.91(7) ?
    N2 Ni1 O7 . . 175.33(6) ?
    O3 Ni1 O1 1_455 . 98.89(6) ?
    N1 Ni1 O1 . . 165.38(6) ?
    N2 Ni1 O1 . . 89.30(6) ?
    O7 Ni1 O1 . . 86.16(6) ?
    O3 Ni1 O2 1_455 . 159.73(6) ?
    N1 Ni1 O2 . . 104.19(6) ?
    N2 Ni1 O2 . . 93.84(6) ?
    O7 Ni1 O2 . . 84.95(6) ?
    O1 Ni1 O2 . . 61.19(5) ?
    O3 Ni1 C1 1_455 . 129.22(6) ?
    N1 Ni1 C1 . . 134.81(7) ?
    N2 Ni1 C1 . . 93.28(7) ?
    O7 Ni1 C1 . . 83.37(6) ?
    O1 Ni1 C1 . . 30.59(6) ?
    O2 Ni1 C1 . . 30.66(6) ?
    C1 O1 Ni1 . . 91.05(12) ?
    C1 O2 Ni1 . . 86.48(11) ?
    C8 O3 Ni1 . 1_655 125.17(13) ?
    Ni1 O7 H7C . . 109.5 ?
    Ni1 O7 H7B . . 128(2) ?
    H7C O7 H7B . . 108.7 ?
    C9 N1 C13 . . 117.23(19) ?
    C9 N1 Ni1 . . 120.54(15) ?
    C13 N1 Ni1 . . 122.20(15) ?
    C19 N2 C15 . . 116.78(18) ?
    C19 N2 Ni1 . . 116.73(14) ?
    C15 N2 Ni1 . . 126.49(15) ?
    O6 N3 O5 . . 123.4(2) ?
    O6 N3 C6 . . 118.2(2) ?
    O5 N3 C6 . . 118.3(2) ?
    O1 C1 O2 . . 121.02(18) ?
    O1 C1 C2 . . 118.64(18) ?
    O2 C1 C2 . . 120.31(17) ?
    O1 C1 Ni1 . . 58.36(10) ?
    O2 C1 Ni1 . . 62.86(10) ?
    C2 C1 Ni1 . . 173.30(14) ?
    C3 C2 C7 . . 119.69(19) ?
    C3 C2 C1 . . 121.18(18) ?
    C7 C2 C1 . . 119.07(18) ?
    C2 C3 C4 . . 120.61(19) ?
    C2 C3 H3 . . 119.7 ?
    C4 C3 H3 . . 119.7 ?
    C5 C4 C3 . . 119.60(18) ?
    C5 C4 C8 . . 119.83(18) ?
    C3 C4 C8 . . 120.55(18) ?
    C4 C5 C6 . . 118.92(19) ?
    C4 C5 H5 . . 120.5 ?
    C6 C5 H5 . . 120.5 ?
    C7 C6 C5 . . 122.42(19) ?
    C7 C6 N3 . . 118.54(19) ?
    C5 C6 N3 . . 119.04(19) ?
    C6 C7 C2 . . 118.61(19) ?
    C6 C7 H7A . . 120.7 ?
    C2 C7 H7A . . 120.7 ?
    O4 C8 O3 . . 127.14(19) ?
    O4 C8 C4 . . 117.32(18) ?
    O3 C8 C4 . . 115.52(17) ?
    N1 C9 C10 . . 123.1(2) ?
    N1 C9 H9 . . 118.5 ?
    C10 C9 H9 . . 118.5 ?
    C9 C10 C11 . . 120.5(2) ?
    C9 C10 H10 . . 119.7 ?
    C11 C10 H10 . . 119.7 ?
    C10 C11 C12 . . 116.1(2) ?
    C10 C11 C14 . . 123.0(2) ?
    C12 C11 C14 . . 121.0(2) ?
    C13 C12 C11 . . 120.5(2) ?
    C13 C12 H12 . . 119.7 ?
    C11 C12 H12 . . 119.7 ?
    N1 C13 C12 . . 122.6(2) ?
    N1 C13 H13 . . 118.7 ?
    C12 C13 H13 . . 118.7 ?
    C14 C14 C11 2_455 . 126.5(3) ?
    C14 C14 H14 2_455 . 117.9(18) ?
    C11 C14 H14 . . 115.6(18) ?
    N2 C15 C16 . . 123.3(2) ?
    N2 C15 H15 . . 118.3 ?
    C16 C15 H15 . . 118.3 ?
    C15 C16 C17 . . 120.0(2) ?
    C15 C16 H16 . . 120.0 ?
    C17 C16 H16 . . 120.0 ?
    C16 C17 C18 . . 116.7(2) ?
    C16 C17 C20 . . 121.1(2) ?
    C18 C17 C20 . . 122.2(2) ?
    C19 C18 C17 . . 119.4(2) ?
    C19 C18 H18 . . 120.3 ?
    C17 C18 H18 . . 120.3 ?
    N2 C19 C18 . . 123.63(19) ?
    N2 C19 H19 . . 118.2 ?
    C18 C19 H19 . . 118.2 ?
    C20 C20 C17 2_575 . 124.9(3) ?
    C20 C20 H20 2_575 . 117.6 ?
    C17 C20 H20 . . 117.6 ?
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
    O7 H7C O4 1_455 0.82 1.88 2.612(2) 148.5
    O7 H7B O2 2_566 0.814(10) 1.999(13) 2.786(2) 163(3)
data_global
_journal_date_recd_electronic     2009-12-05
_journal_date_accepted     2009-12-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      1
_journal_page_first     m80
_journal_page_last     m81
_journal_paper_category     QM
_journal_coeditor_code     WM2289
_publ_contact_author_name     'Dr Zhen-Zhong Fan'
_publ_contact_author_address
;
Department of Petroleum Engineering
Daqing Petroleum Institute
Heilongjiang 151400
P. R. China
;
_publ_contact_author_email     chem8618@126.com
_publ_section_title
;\
Poly[aqua[μ₂-cis-1,2-bis(4-pyridyl)ethylene-κ²N:N']\
(μ₂-5-nitroisophthalato-κ³O:O',O'')nickel(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Zhen-Zhong Fan'
;
Department of Petroleum Engineering
Daqing Petroleum Institute
Heilongjiang 151400
People's Republic of China
;
    'Guo-Ping Wang'
;
Department of Chemistry
Zhejiang University 310027
People's Republic of China
;
    'Yu-Sheng Li'
;
Second Oil Recovery Plant
Daqing Oilfields Co
Daqing 163414
People's Republic of China
;
