##############################################################################
#                                                                            #
# 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
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[[tetraaquanickel(II)]-μ-4,4'-bipyridyl-
κ²N:N'] 3,3'-(p-phenylene)diacrylate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H16 N2 Ni O4 2+, C12 H8 O4 2-'
_chemical_formula_sum     'C22 H24 N2 Ni O8'
_chemical_formula_iupac     '[Ni (C10 H8 N2) (H2 O)4] (C12 H8 O4)'
_chemical_formula_weight     503.12
_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     7.0867(14)
_cell_length_b     7.3614(15)
_cell_length_c     10.418(2)
_cell_angle_alpha     95.51(3)
_cell_angle_beta     102.51(3)
_cell_angle_gamma     97.27(3)
_cell_volume     522.0(2)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2063
_cell_measurement_theta_min     3.1879
_cell_measurement_theta_max     25.3491
_cell_measurement_temperature     223(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'blue'
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.600
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     262
_exptl_absorpt_coefficient_mu     0.984
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(REQAB; Jacobson, 1998)'
_exptl_absorpt_correction_T_min     0.6943
_exptl_absorpt_correction_T_max     0.7910
_exptl_special_details     ?
_diffrn_ambient_temperature     223(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     'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4910
_diffrn_reflns_av_R_equivalents     0.0182
_diffrn_reflns_av_sigmaI/netI     0.0226
_diffrn_reflns_theta_min     3.19
_diffrn_reflns_theta_max     25.35
_diffrn_reflns_theta_full     25.35
_diffrn_measured_fraction_theta_max     0.982
_diffrn_measured_fraction_theta_full     0.982
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_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     1884
_reflns_number_gt     1807
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0276
_refine_ls_R_factor_gt     0.0262
_refine_ls_wR_factor_gt     0.0659
_refine_ls_wR_factor_ref     0.0668
_refine_ls_goodness_of_fit_ref     1.065
_refine_ls_restrained_S_all     1.065
_refine_ls_number_reflns     1884
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0333P)²+0.2568P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.406
_refine_diff_density_min     -0.363
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         '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'
_computing_data_collection     'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2001)'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
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
    Ni Ni1 0.5000 1.0000 0.0000 0.01822(12) Uani d S 1 2 . .
    N N1 0.6792(2) 1.0320(2) 0.19330(14) 0.0216(3) Uani d . 1 1 . .
    O O1 0.2663(2) 1.0289(2) 0.08405(13) 0.0259(3) Uani d . 1 1 . .
    H H1W 0.209(4) 1.105(4) 0.052(3) 0.044(8) Uiso d . 1 1 . .
    H H2W 0.182(4) 0.935(4) 0.075(3) 0.055(8) Uiso d . 1 1 . .
    O O2 0.4632(2) 0.72250(19) 0.01349(16) 0.0302(3) Uani d . 1 1 . .
    H H3W 0.565(5) 0.678(4) 0.048(3) 0.062(9) Uiso d . 1 1 . .
    H H4W 0.391(4) 0.643(4) -0.042(3) 0.056(8) Uiso d . 1 1 . .
    O O3 -0.03762(19) 0.74413(19) 0.03648(14) 0.0323(3) Uani d . 1 1 . .
    O O4 -0.22675(19) 0.58018(19) 0.14203(14) 0.0303(3) Uani d . 1 1 . .
    C C1 0.6170(3) 0.9485(3) 0.28808(19) 0.0298(4) Uani d . 1 1 . .
    H H1 0.4846 0.8961 0.2712 0.036 Uiso calc R 1 1 . .
    C C2 0.7352(3) 0.9347(3) 0.40847(19) 0.0297(4) Uani d . 1 1 . .
    H H2 0.6832 0.8755 0.4720 0.036 Uiso calc R 1 1 . .
    C C3 0.9324(3) 1.0085(2) 0.43649(17) 0.0206(4) Uani d . 1 1 . .
    C C4 0.9949(3) 1.0998(3) 0.33922(18) 0.0262(4) Uani d . 1 1 . .
    H H4 1.1259 1.1554 0.3539 0.031 Uiso calc R 1 1 . .
    C C5 0.8665(3) 1.1094(3) 0.22164(18) 0.0249(4) Uani d . 1 1 . .
    H H5 0.9127 1.1735 0.1581 0.030 Uiso calc R 1 1 . .
    C C6 0.3586(3) 0.5704(3) 0.5528(2) 0.0317(5) Uani d . 1 1 . .
    H H6 0.2626 0.6181 0.5898 0.038 Uiso calc R 1 1 . .
    C C7 0.4735(3) 0.4638(3) 0.3653(2) 0.0325(5) Uani d . 1 1 . .
    H H7 0.4564 0.4381 0.2730 0.039 Uiso calc R 1 1 . .
    C C8 0.3284(3) 0.5354(3) 0.41562(19) 0.0266(4) Uani d . 1 1 . .
    C C9 0.1461(3) 0.5739(3) 0.3316(2) 0.0303(4) Uani d . 1 1 . .
    H H9 0.0401 0.5840 0.3713 0.036 Uiso calc R 1 1 . .
    C C10 0.1196(3) 0.5953(3) 0.2054(2) 0.0308(4) Uani d . 1 1 . .
    H H10 0.2231 0.5798 0.1642 0.037 Uiso calc R 1 1 . .
    C C11 -0.0630(3) 0.6423(3) 0.12331(19) 0.0246(4) Uani d . 1 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 0.01467(17) 0.02099(18) 0.01691(18) 0.00316(12) -0.00192(12) 0.00425(12)
    N1 0.0182(7) 0.0255(8) 0.0190(8) 0.0030(6) -0.0006(6) 0.0042(6)
    O1 0.0187(7) 0.0328(8) 0.0264(7) 0.0062(7) 0.0024(6) 0.0080(6)
    O2 0.0252(8) 0.0213(7) 0.0382(8) 0.0035(6) -0.0057(6) 0.0043(6)
    O3 0.0262(7) 0.0367(8) 0.0355(8) 0.0076(6) 0.0036(6) 0.0165(7)
    O4 0.0220(7) 0.0323(7) 0.0343(8) 0.0025(6) 0.0005(6) 0.0086(6)
    C1 0.0180(9) 0.0406(12) 0.0268(10) -0.0029(8) -0.0017(8) 0.0102(9)
    C2 0.0216(9) 0.0417(12) 0.0227(10) -0.0039(8) 0.0000(8) 0.0125(9)
    C3 0.0198(9) 0.0205(9) 0.0185(9) 0.0022(7) -0.0013(7) 0.0026(7)
    C4 0.0177(9) 0.0336(11) 0.0228(9) -0.0028(8) -0.0023(7) 0.0064(8)
    C5 0.0228(9) 0.0298(10) 0.0197(9) -0.0010(8) 0.0010(7) 0.0063(8)
    C6 0.0256(10) 0.0386(12) 0.0336(11) 0.0115(9) 0.0085(9) 0.0054(9)
    C7 0.0359(11) 0.0406(12) 0.0205(10) 0.0101(9) 0.0025(8) 0.0059(9)
    C8 0.0228(9) 0.0247(10) 0.0298(10) 0.0034(8) -0.0009(8) 0.0074(8)
    C9 0.0242(10) 0.0321(11) 0.0340(11) 0.0048(8) 0.0033(8) 0.0078(9)
    C10 0.0228(10) 0.0344(11) 0.0342(11) 0.0049(8) 0.0022(8) 0.0087(9)
    C11 0.0225(9) 0.0214(9) 0.0261(10) 0.0034(7) -0.0018(8) 0.0011(8)
_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 O2 2_675 2.0486(14) ?
    Ni1 O2 . 2.0487(14) ?
    Ni1 O1 2_675 2.0582(14) ?
    Ni1 O1 . 2.0582(14) ?
    Ni1 N1 2_675 2.1093(16) ?
    Ni1 N1 . 2.1093(16) ?
    N1 C5 . 1.334(2) ?
    N1 C1 . 1.336(2) ?
    O1 H1W . 0.79(3) ?
    O1 H2W . 0.84(3) ?
    O2 H3W . 0.85(3) ?
    O2 H4W . 0.82(3) ?
    O3 C11 . 1.257(2) ?
    O4 C11 . 1.255(2) ?
    C1 C2 . 1.370(3) ?
    C1 H1 . 0.9400 ?
    C2 C3 . 1.391(3) ?
    C2 H2 . 0.9400 ?
    C3 C4 . 1.387(3) ?
    C3 C3 2_776 1.483(3) ?
    C4 C5 . 1.372(3) ?
    C4 H4 . 0.9400 ?
    C5 H5 . 0.9400 ?
    C6 C7 2_666 1.373(3) ?
    C6 C8 . 1.391(3) ?
    C6 H6 . 0.9400 ?
    C7 C6 2_666 1.373(3) ?
    C7 C8 . 1.389(3) ?
    C7 H7 . 0.9400 ?
    C8 C9 . 1.472(3) ?
    C9 C10 . 1.314(3) ?
    C9 H9 . 0.9400 ?
    C10 C11 . 1.489(3) ?
    C10 H10 . 0.9400 ?
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 Ni1 O2 2_675 . 180.0 ?
    O2 Ni1 O1 2_675 2_675 90.45(7) ?
    O2 Ni1 O1 . 2_675 89.55(7) ?
    O2 Ni1 O1 2_675 . 89.55(7) ?
    O2 Ni1 O1 . . 90.45(7) ?
    O1 Ni1 O1 2_675 . 180.0 ?
    O2 Ni1 N1 2_675 2_675 86.37(7) ?
    O2 Ni1 N1 . 2_675 93.63(7) ?
    O1 Ni1 N1 2_675 2_675 88.07(6) ?
    O1 Ni1 N1 . 2_675 91.93(6) ?
    O2 Ni1 N1 2_675 . 93.63(7) ?
    O2 Ni1 N1 . . 86.37(7) ?
    O1 Ni1 N1 2_675 . 91.93(6) ?
    O1 Ni1 N1 . . 88.07(6) ?
    N1 Ni1 N1 2_675 . 180.0 ?
    C5 N1 C1 . . 116.72(15) ?
    C5 N1 Ni1 . . 122.36(12) ?
    C1 N1 Ni1 . . 120.09(12) ?
    Ni1 O1 H1W . . 109.4(19) ?
    Ni1 O1 H2W . . 116.4(19) ?
    H1W O1 H2W . . 105(3) ?
    Ni1 O2 H3W . . 116(2) ?
    Ni1 O2 H4W . . 125(2) ?
    H3W O2 H4W . . 109(3) ?
    N1 C1 C2 . . 123.70(17) ?
    N1 C1 H1 . . 118.1 ?
    C2 C1 H1 . . 118.1 ?
    C1 C2 C3 . . 119.80(17) ?
    C1 C2 H2 . . 120.1 ?
    C3 C2 H2 . . 120.1 ?
    C4 C3 C2 . . 116.20(16) ?
    C4 C3 C3 . 2_776 122.0(2) ?
    C2 C3 C3 . 2_776 121.8(2) ?
    C5 C4 C3 . . 120.40(17) ?
    C5 C4 H4 . . 119.8 ?
    C3 C4 H4 . . 119.8 ?
    N1 C5 C4 . . 123.09(17) ?
    N1 C5 H5 . . 118.5 ?
    C4 C5 H5 . . 118.5 ?
    C7 C6 C8 2_666 . 120.99(19) ?
    C7 C6 H6 2_666 . 119.5 ?
    C8 C6 H6 . . 119.5 ?
    C6 C7 C8 2_666 . 121.49(18) ?
    C6 C7 H7 2_666 . 119.3 ?
    C8 C7 H7 . . 119.3 ?
    C7 C8 C6 . . 117.51(18) ?
    C7 C8 C9 . . 123.34(18) ?
    C6 C8 C9 . . 119.14(18) ?
    C10 C9 C8 . . 125.23(19) ?
    C10 C9 H9 . . 117.4 ?
    C8 C9 H9 . . 117.4 ?
    C9 C10 C11 . . 124.51(19) ?
    C9 C10 H10 . . 117.7 ?
    C11 C10 H10 . . 117.7 ?
    O4 C11 O3 . . 124.63(17) ?
    O4 C11 C10 . . 120.49(17) ?
    O3 C11 C10 . . 114.88(17) ?
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
    O1 H2W O3 . 0.84(3) 1.90(3) 2.734(2) 170(3)
    O1 H1W O3 2_575 0.79(3) 1.90(3) 2.683(2) 171(3)
    O2 H3W O4 1_655 0.85(3) 1.86(3) 2.701(2) 172(3)
    O2 H4W O4 2_565 0.82(3) 1.95(3) 2.754(2) 167(3)
data_global
_journal_date_recd_electronic     2011-09-04
_journal_date_accepted     2011-09-12
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     10
_journal_page_first     m1397
_journal_page_last     m1397
_journal_paper_category     QM
_journal_coeditor_code     CV5150
_publ_contact_author_name     'Ni-Ya Li'
_publ_contact_author_address
;
College of Chemistry and Materials Science, Huaibei Normal University, Huaibei
235000, Anhui, P. R. China
;
_publ_contact_author_email     'niyali@chnu.edu.cn'
_publ_contact_author_fax     '?+86-561-3803487'
_publ_contact_author_phone     '+86-561-3802235'
_publ_section_title
;\
catena-Poly[[[tetraaquanickel(II)]-μ-4,4'-bipyridyl-κ²N:\
N'] 3,3'-(p-phenylene)diacrylate]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Li, Ni-Ya' .
;
College of Chemistry and Materials Science
Huaibei Normal University
Huaibei 235000
Anhui
People's Republic of China
;
