##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Tris(2,2'-biimidazole)nickel(II) phthalate
;
_chemical_name_common
;
Tris(2,2'-biimidazole)nickel(II) phthalate
;
_chemical_formula_moiety     'C18 H18 N12 Ni 2+, C8 H4 O4 2-'
_chemical_formula_sum     'C26 H22 N12 Ni O4'
_chemical_formula_iupac     '[Ni (C6 H6 N4)3] (C8 H4 O4)'
_chemical_formula_weight     625.27
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     23.5242(18)
_cell_length_b     11.1168(9)
_cell_length_c     23.8578(19)
_cell_angle_alpha     90.00
_cell_angle_beta     115.3250(10)
_cell_angle_gamma     90.00
_cell_volume     5639.5(8)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     7467
_cell_measurement_theta_min     2.44
_cell_measurement_theta_max     24.19
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     purple
_exptl_crystal_size_max     0.49
_exptl_crystal_size_mid     0.19
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.473
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2576
_exptl_absorpt_coefficient_mu     0.744
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2000)'
_exptl_absorpt_correction_T_min     0.7118
_exptl_absorpt_correction_T_max     0.8965
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     34502
_diffrn_reflns_av_R_equivalents     0.0291
_diffrn_reflns_av_sigmaI/netI     0.0443
_diffrn_reflns_theta_min     1.89
_diffrn_reflns_theta_max     28.25
_diffrn_reflns_theta_full     28.25
_diffrn_measured_fraction_theta_max     0.973
_diffrn_measured_fraction_theta_full     0.973
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     30
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -31
_diffrn_reflns_limit_l_max     27
_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 > 2sigma(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     13575
_reflns_number_gt     9366
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0698
_refine_ls_R_factor_gt     0.0433
_refine_ls_wR_factor_gt     0.1315
_refine_ls_wR_factor_ref     0.1459
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_restrained_S_all     1.054
_refine_ls_number_reflns     13575
_refine_ls_number_parameters     811
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
      'calc w = 1/[σ²(Fo²)+(0.086P)²+0.3746P] 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     0.052
_refine_ls_shift/su_mean     0.002
_refine_diff_density_max     0.854
_refine_diff_density_min     -0.413
_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, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2000)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2000)'
_computing_molecular_graphics     'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material     'SHELXTL/PC'
loop_
    _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
    _atom_site_type_symbol
    Ni1 0.297972(15) 0.43282(3) 0.408920(14) 0.03367(10) Uani d . 1 . . Ni
    Ni2 0.218476(15) 0.99385(3) 0.146530(14) 0.03460(10) Uani d . 1 . . Ni
    N1 0.26147(10) 0.59208(18) 0.43033(9) 0.0367(5) Uani d . 1 . . N
    N2 0.28603(11) 0.7669(2) 0.47927(10) 0.0435(5) Uani d D 1 . . N
    N3 0.37989(10) 0.50533(18) 0.47939(10) 0.0377(5) Uani d . 1 . . N
    N4 0.41950(11) 0.6427(2) 0.55256(11) 0.0479(6) Uani d D 1 . . N
    N5 0.30319(11) 0.52657(18) 0.33531(10) 0.0389(5) Uani d . 1 . . N
    N6 0.34006(11) 0.5351(2) 0.26440(10) 0.0403(5) Uani d D 1 . . N
    N7 0.35223(10) 0.31181(17) 0.38177(9) 0.0362(5) Uani d . 1 . . N
    N8 0.40765(10) 0.2910(2) 0.32733(10) 0.0391(5) Uani d D 1 . . N
    N9 0.20945(10) 0.35107(19) 0.35689(9) 0.0401(5) Uani d . 1 . . N
    N10 0.14189(12) 0.2119(2) 0.35506(11) 0.0553(6) Uani d D 1 . . N
    N11 0.29316(10) 0.31317(18) 0.47335(9) 0.0386(5) Uani d . 1 . . N
    N12 0.24568(11) 0.1590(2) 0.49308(11) 0.0434(5) Uani d D 1 . . N
    N13 0.13287(10) 0.93047(19) 0.14267(10) 0.0405(5) Uani d . 1 . . N
    N14 0.08147(12) 0.8645(3) 0.19503(12) 0.0624(7) Uani d D 1 . . N
    N15 0.24260(10) 0.9692(2) 0.24232(10) 0.0401(5) Uani d . 1 . . N
    N16 0.20404(12) 0.9506(2) 0.31144(11) 0.0501(6) Uani d D 1 . . N
    N17 0.20183(10) 1.17884(19) 0.15165(9) 0.0401(5) Uani d . 1 . . N
    N18 0.17531(11) 1.3507(2) 0.09995(11) 0.0468(6) Uani d D 1 . . N
    N19 0.17682(10) 1.03775(19) 0.05296(10) 0.0393(5) Uani d . 1 . . N
    N20 0.12721(11) 1.1743(2) -0.01800(10) 0.0409(5) Uani d D 1 . . N
    N21 0.24696(9) 0.82579(17) 0.12880(9) 0.0353(4) Uani d . 1 . . N
    N22 0.32457(11) 0.7124(2) 0.13068(10) 0.0427(5) Uani d D 1 . . N
    N23 0.31277(10) 1.02870(18) 0.16627(10) 0.0378(5) Uani d . 1 . . N
    N24 0.40652(11) 0.9503(2) 0.19168(11) 0.0447(5) Uani d D 1 . . N
    O1 0.05404(14) 0.8068(3) 0.28947(11) 0.0933(9) Uani d . 1 . . O
    O2 0.11296(9) 0.94959(18) 0.35324(9) 0.0486(5) Uani d . 1 . . O
    O3 0.07251(10) 1.11458(17) 0.42695(10) 0.0542(5) Uani d . 1 . . O
    O4 0.15186(9) 1.00862(17) 0.49594(9) 0.0515(5) Uani d . 1 . . O
    O5 0.38970(9) 0.45284(18) 0.18420(8) 0.0452(4) Uani d . 1 . . O
    O6 0.47094(8) 0.36130(19) 0.25923(8) 0.0492(5) Uani d . 1 . . O
    O7 0.43473(9) 0.64905(16) 0.12601(9) 0.0478(5) Uani d . 1 . . O
    O8 0.36762(10) 0.55685(19) 0.04029(10) 0.0600(6) Uani d . 1 . . O
    C1 0.20933(13) 0.6636(2) 0.40975(12) 0.0426(6) Uani d . 1 . . C
    H1 0.1698 0.6421 0.3798 0.051 Uiso calc R 1 . . H
    C2 0.22402(14) 0.7715(3) 0.43985(13) 0.0477(7) Uani d . 1 . . C
    H2 0.1968 0.8357 0.4344 0.057 Uiso calc R 1 . . H
    C3 0.30681(12) 0.6582(2) 0.47202(11) 0.0368(5) Uani d . 1 . . C
    C4 0.36914(12) 0.6076(2) 0.50169(11) 0.0369(5) Uani d . 1 . . C
    C5 0.43941(13) 0.4727(2) 0.51891(15) 0.0499(7) Uani d . 1 . . C
    H5 0.4598 0.4035 0.5153 0.060 Uiso calc R 1 . . H
    C6 0.46448(14) 0.5557(3) 0.56412(16) 0.0594(8) Uani d . 1 . . C
    H6 0.5045 0.5543 0.5968 0.071 Uiso calc R 1 . . H
    C7 0.28361(14) 0.6318(2) 0.30273(12) 0.0460(6) Uani d . 1 . . C
    H7 0.2590 0.6902 0.3097 0.055 Uiso calc R 1 . . H
    C8 0.30544(14) 0.6376(3) 0.25912(13) 0.0496(7) Uani d . 1 . . C
    H8 0.2984 0.6995 0.2307 0.060 Uiso calc R 1 . . H
    C9 0.33727(12) 0.4707(2) 0.31076(11) 0.0342(5) Uani d . 1 . . C
    C10 0.36553(11) 0.3573(2) 0.33751(10) 0.0327(5) Uani d . 1 . . C
    C11 0.38889(12) 0.2096(2) 0.40123(12) 0.0414(6) Uani d . 1 . . C
    H11 0.3900 0.1579 0.4323 0.050 Uiso calc R 1 . . H
    C12 0.42288(12) 0.1965(2) 0.36820(12) 0.0436(6) Uani d . 1 . . C
    H12 0.4512 0.1351 0.3723 0.052 Uiso calc R 1 . . H
    C13 0.15663(15) 0.3584(3) 0.30223(13) 0.0576(8) Uani d . 1 . . C
    H13 0.1507 0.4131 0.2707 0.069 Uiso calc R 1 . . H
    C14 0.11430(16) 0.2748(3) 0.30066(14) 0.0688(10) Uani d . 1 . . C
    H14 0.0744 0.2624 0.2690 0.083 Uiso calc R 1 . . H
    C15 0.19849(12) 0.2621(2) 0.38807(12) 0.0390(6) Uani d . 1 . . C
    C16 0.24462(11) 0.2397(2) 0.45072(11) 0.0362(5) Uani d . 1 . . C
    C17 0.32740(13) 0.2781(2) 0.53414(12) 0.0444(6) Uani d . 1 . . C
    H17 0.3646 0.3135 0.5620 0.053 Uiso calc R 1 . . H
    C18 0.29822(13) 0.1841(3) 0.54666(12) 0.0461(6) Uani d . 1 . . C
    H18 0.3112 0.1441 0.5844 0.055 Uiso calc R 1 . . H
    C19 0.07590(14) 0.8848(3) 0.10163(14) 0.0575(8) Uani d . 1 . . C
    H19 0.0613 0.8826 0.0587 0.069 Uiso calc R 1 . . H
    C20 0.04454(15) 0.8435(4) 0.13380(15) 0.0724(10) Uani d . 1 . . C
    H20 0.0051 0.8074 0.1172 0.087 Uiso calc R 1 . . H
    C21 0.13457(12) 0.9152(2) 0.19808(12) 0.0415(6) Uani d . 1 . . C
    C22 0.19219(12) 0.9448(2) 0.25164(12) 0.0388(6) Uani d . 1 . . C
    C23 0.28938(14) 0.9928(3) 0.30009(13) 0.0538(8) Uani d . 1 . . C
    H23 0.3306 1.0131 0.3086 0.065 Uiso calc R 1 . . H
    C24 0.26602(15) 0.9817(3) 0.34299(14) 0.0624(9) Uani d . 1 . . C
    H24 0.2879 0.9931 0.3856 0.075 Uiso calc R 1 . . H
    C25 0.21510(15) 1.2718(3) 0.19319(13) 0.0525(7) Uani d . 1 . . C
    H25 0.2325 1.2633 0.2361 0.063 Uiso calc R 1 . . H
    C26 0.19875(15) 1.3796(3) 0.16170(14) 0.0560(8) Uani d . 1 . . C
    H26 0.2028 1.4560 0.1788 0.067 Uiso calc R 1 . . H
    C27 0.17784(12) 1.2301(2) 0.09596(12) 0.0367(5) Uani d . 1 . . C
    C28 0.16079(12) 1.1532(2) 0.04266(11) 0.0359(5) Uani d . 1 . . C
    C29 0.15252(14) 0.9837(2) -0.00390(12) 0.0455(6) Uani d . 1 . . C
    H29 0.1565 0.9026 -0.0112 0.055 Uiso calc R 1 . . H
    C30 0.12160(14) 1.0672(2) -0.04827(13) 0.0477(7) Uani d . 1 . . C
    H30 0.1008 1.0541 -0.0908 0.057 Uiso calc R 1 . . H
    C31 0.35753(14) 1.1166(3) 0.19275(13) 0.0482(7) Uani d . 1 . . C
    H31 0.3494 1.1963 0.1988 0.058 Uiso calc R 1 . . H
    C32 0.41485(14) 1.0689(3) 0.20844(15) 0.0550(8) Uani d . 1 . . C
    H32 0.4531 1.1092 0.2272 0.066 Uiso calc R 1 . . H
    C33 0.34427(12) 0.9302(2) 0.16647(11) 0.0350(5) Uani d . 1 . . C
    C34 0.30770(11) 0.8219(2) 0.14281(11) 0.0344(5) Uani d . 1 . . C
    C35 0.22364(13) 0.7145(2) 0.10483(12) 0.0426(6) Uani d . 1 . . C
    H35 0.1818 0.6910 0.0901 0.051 Uiso calc R 1 . . H
    C36 0.27134(13) 0.6445(2) 0.10613(13) 0.0469(7) Uani d . 1 . . C
    H36 0.2683 0.5651 0.0928 0.056 Uiso calc R 1 . . H
    C37 0.07202(13) 0.8687(3) 0.33813(13) 0.0482(7) Uani d . 1 . . C
    C38 0.04347(12) 0.8393(2) 0.38218(12) 0.0409(6) Uani d . 1 . . C
    C39 0.00462(15) 0.7397(3) 0.37028(15) 0.0586(8) Uani d . 1 . . C
    H39 -0.0035 0.6931 0.3353 0.070 Uiso calc R 1 . . H
    C40 -0.02237(15) 0.7087(3) 0.41005(17) 0.0645(9) Uani d . 1 . . C
    H40 -0.0497 0.6435 0.4009 0.077 Uiso calc R 1 . . H
    C41 -0.00859(14) 0.7742(3) 0.46246(15) 0.0572(8) Uani d . 1 . . C
    H41 -0.0261 0.7531 0.4894 0.069 Uiso calc R 1 . . H
    C42 0.03107(13) 0.8715(3) 0.47567(13) 0.0474(6) Uani d . 1 . . C
    H42 0.0405 0.9153 0.5118 0.057 Uiso calc R 1 . . H
    C43 0.05732(11) 0.9054(2) 0.43567(12) 0.0361(5) Uani d . 1 . . C
    C44 0.09702(13) 1.0175(2) 0.45293(13) 0.0402(6) Uani d . 1 . . C
    C45 0.44221(12) 0.4013(2) 0.20466(11) 0.0361(5) Uani d . 1 . . C
    C46 0.47283(11) 0.3811(2) 0.16111(11) 0.0349(5) Uani d . 1 . . C
    C47 0.51591(13) 0.2876(2) 0.17329(13) 0.0460(6) Uani d . 1 . . C
    H47 0.5269 0.2420 0.2091 0.055 Uiso calc R 1 . . H
    C48 0.54272(15) 0.2614(3) 0.13323(15) 0.0585(8) Uani d . 1 . . C
    H48 0.5719 0.1995 0.1425 0.070 Uiso calc R 1 . . H
    C49 0.52631(15) 0.3268(3) 0.07977(15) 0.0578(8) Uani d . 1 . . C
    H49 0.5435 0.3080 0.0522 0.069 Uiso calc R 1 . . H
    C50 0.48446(14) 0.4200(3) 0.06723(13) 0.0478(7) Uani d . 1 . . C
    H50 0.4740 0.4647 0.0312 0.057 Uiso calc R 1 . . H
    C51 0.45730(11) 0.4492(2) 0.10702(11) 0.0356(5) Uani d . 1 . . C
    C52 0.41561(13) 0.5587(2) 0.09025(13) 0.0408(6) Uani d . 1 . . C
    H6A 0.3501(17) 0.509(3) 0.2361(14) 0.080 Uiso d D 1 . . H
    H22A 0.3615(11) 0.688(3) 0.1316(16) 0.080 Uiso d D 1 . . H
    H8A 0.4211(16) 0.312(3) 0.3006(13) 0.080 Uiso d D 1 . . H
    H16A 0.1833(15) 0.934(3) 0.3318(15) 0.080 Uiso d D 1 . . H
    H14A 0.0716(16) 0.829(3) 0.2220(13) 0.080 Uiso d D 1 . . H
    H12A 0.2172(13) 0.110(3) 0.4896(17) 0.080 Uiso d D 1 . . H
    H20A 0.1104(16) 1.243(2) -0.0336(16) 0.080 Uiso d D 1 . . H
    H18A 0.1632(17) 1.396(3) 0.0679(12) 0.080 Uiso d D 1 . . H
    H24A 0.4395(12) 0.912(3) 0.1982(17) 0.080 Uiso d D 1 . . H
    H4A 0.4190(17) 0.707(2) 0.5732(15) 0.080 Uiso d D 1 . . H
    H2A 0.3131(14) 0.820(3) 0.5006(15) 0.080 Uiso d D 1 . . H
    H10A 0.1183(14) 0.164(3) 0.3661(16) 0.080 Uiso d D 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 N11 . 2.072(2) yes
    Ni1 N5 . 2.090(2) yes
    Ni1 N3 . 2.102(2) yes
    Ni1 N9 . 2.119(2) yes
    Ni1 N1 . 2.123(2) yes
    Ni1 N7 . 2.137(2) yes
    Ni2 N19 . 2.076(2) yes
    Ni2 N21 . 2.088(2) yes
    Ni2 N23 . 2.097(2) yes
    Ni2 N13 . 2.098(2) yes
    Ni2 N17 . 2.107(2) yes
    Ni2 N15 . 2.124(2) yes
    N1 C3 . 1.326(3) no
    N1 C1 . 1.365(3) no
    N2 C3 . 1.342(3) no
    N2 C2 . 1.357(4) no
    N2 H2A . 0.854(18) no
    N3 C4 . 1.325(3) no
    N3 C5 . 1.361(3) no
    N4 C4 . 1.341(3) no
    N4 C6 . 1.371(4) no
    N4 H4A . 0.875(18) no
    N5 C9 . 1.331(3) no
    N5 C7 . 1.371(3) no
    N6 C9 . 1.342(3) no
    N6 C8 . 1.375(4) no
    N6 H6A . 0.856(18) no
    N7 C10 . 1.324(3) no
    N7 C11 . 1.381(3) no
    N8 C10 . 1.338(3) no
    N8 C12 . 1.372(3) no
    N8 H8A . 0.856(18) no
    N9 C15 . 1.327(3) no
    N9 C13 . 1.366(4) no
    N10 C15 . 1.345(3) no
    N10 C14 . 1.369(4) no
    N10 H10A . 0.885(18) no
    N11 C16 . 1.317(3) no
    N11 C17 . 1.380(3) no
    N12 C16 . 1.344(3) no
    N12 C18 . 1.374(4) no
    N12 H12A . 0.843(18) no
    N13 C21 . 1.316(3) no
    N13 C19 . 1.375(4) no
    N14 C21 . 1.344(3) no
    N14 C20 . 1.363(4) no
    N14 H14A . 0.865(18) no
    N15 C22 . 1.325(3) no
    N15 C23 . 1.372(3) no
    N16 C22 . 1.333(3) no
    N16 C24 . 1.369(4) no
    N16 H16A . 0.845(18) no
    N17 C27 . 1.329(3) no
    N17 C25 . 1.372(3) no
    N18 C27 . 1.348(3) no
    N18 C26 . 1.372(4) no
    N18 H18A . 0.853(18) no
    N19 C28 . 1.331(3) no
    N19 C29 . 1.366(3) no
    N20 C28 . 1.340(3) no
    N20 C30 . 1.369(3) no
    N20 H20A . 0.872(18) no
    N21 C34 . 1.322(3) no
    N21 C35 . 1.375(3) no
    N22 C34 . 1.349(3) no
    N22 C36 . 1.362(3) no
    N22 H22A . 0.902(18) no
    N23 C33 . 1.321(3) no
    N23 C31 . 1.376(3) no
    N24 C33 . 1.343(3) no
    N24 C32 . 1.368(4) no
    N24 H24A . 0.841(18) no
    O1 C37 . 1.257(3) no
    O2 C37 . 1.252(3) no
    O3 C44 . 1.255(3) no
    O4 C44 . 1.263(3) no
    O5 C45 . 1.255(3) no
    O6 C45 . 1.264(3) no
    O7 C52 . 1.269(3) no
    O8 C52 . 1.243(3) no
    C1 C2 . 1.364(4) no
    C1 H1 . 0.9300 no
    C2 H2 . 0.9300 no
    C3 C4 . 1.442(4) no
    C5 C6 . 1.349(4) no
    C5 H5 . 0.9300 no
    C6 H6 . 0.9300 no
    C7 C8 . 1.344(4) no
    C7 H7 . 0.9300 no
    C8 H8 . 0.9300 no
    C9 C10 . 1.441(3) no
    C11 C12 . 1.349(4) no
    C11 H11 . 0.9300 no
    C12 H12 . 0.9300 no
    C13 C14 . 1.351(4) no
    C13 H13 . 0.9300 no
    C14 H14 . 0.9300 no
    C15 C16 . 1.445(4) no
    C17 C18 . 1.352(4) no
    C17 H17 . 0.9300 no
    C18 H18 . 0.9300 no
    C19 C20 . 1.352(5) no
    C19 H19 . 0.9300 no
    C20 H20 . 0.9300 no
    C21 C22 . 1.448(4) no
    C23 C24 . 1.359(4) no
    C23 H23 . 0.9300 no
    C24 H24 . 0.9300 no
    C25 C26 . 1.379(4) no
    C25 H25 . 0.9300 no
    C26 H26 . 0.9300 no
    C27 C28 . 1.439(3) no
    C29 C30 . 1.361(4) no
    C29 H29 . 0.9300 no
    C30 H30 . 0.9300 no
    C31 C32 . 1.344(4) no
    C31 H31 . 0.9300 no
    C32 H32 . 0.9300 no
    C33 C34 . 1.447(3) no
    C35 C36 . 1.355(4) no
    C35 H35 . 0.9300 no
    C36 H36 . 0.9300 no
    C37 C38 . 1.506(4) no
    C38 C39 . 1.385(4) no
    C38 C43 . 1.385(4) no
    C39 C40 . 1.392(5) no
    C39 H39 . 0.9300 no
    C40 C41 . 1.361(5) no
    C40 H40 . 0.9300 no
    C41 C42 . 1.374(4) no
    C41 H41 . 0.9300 no
    C42 C43 . 1.392(3) no
    C42 H42 . 0.9300 no
    C43 C44 . 1.506(3) no
    C45 C46 . 1.513(3) no
    C46 C47 . 1.392(3) no
    C46 C51 . 1.403(3) no
    C47 C48 . 1.383(4) no
    C47 H47 . 0.9300 no
    C48 C49 . 1.372(4) no
    C48 H48 . 0.9300 no
    C49 C50 . 1.371(4) no
    C49 H49 . 0.9300 no
    C50 C51 . 1.391(4) no
    C50 H50 . 0.9300 no
    C51 C52 . 1.506(3) no
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
    N11 Ni1 N5 . . 169.97(8) yes
    N11 Ni1 N3 . . 88.58(8) yes
    N5 Ni1 N3 . . 96.75(8) yes
    N11 Ni1 N9 . . 78.90(8) yes
    N5 Ni1 N9 . . 96.76(8) yes
    N3 Ni1 N9 . . 165.43(8) yes
    N11 Ni1 N1 . . 101.58(8) yes
    N5 Ni1 N1 . . 87.79(8) yes
    N3 Ni1 N1 . . 79.31(8) yes
    N9 Ni1 N1 . . 95.82(8) yes
    N11 Ni1 N7 . . 92.87(8) yes
    N5 Ni1 N7 . . 78.57(8) yes
    N3 Ni1 N7 . . 91.25(8) yes
    N9 Ni1 N7 . . 96.73(8) yes
    N1 Ni1 N7 . . 162.44(8) yes
    N19 Ni2 N21 . . 92.13(8) yes
    N19 Ni2 N23 . . 99.52(8) yes
    N21 Ni2 N23 . . 79.07(8) yes
    N19 Ni2 N13 . . 91.66(9) yes
    N21 Ni2 N13 . . 94.35(8) yes
    N23 Ni2 N13 . . 167.17(8) yes
    N19 Ni2 N17 . . 79.57(8) yes
    N21 Ni2 N17 . . 165.64(8) yes
    N23 Ni2 N17 . . 90.67(8) yes
    N13 Ni2 N17 . . 97.57(8) yes
    N19 Ni2 N15 . . 166.75(8) yes
    N21 Ni2 N15 . . 98.11(8) yes
    N23 Ni2 N15 . . 90.70(8) yes
    N13 Ni2 N15 . . 79.25(8) yes
    N17 Ni2 N15 . . 91.98(8) yes
    C3 N1 C1 . . 104.9(2) no
    C3 N1 Ni1 . . 111.36(16) no
    C1 N1 Ni1 . . 142.47(18) no
    C3 N2 C2 . . 106.7(2) no
    C3 N2 H2A . . 118(2) no
    C2 N2 H2A . . 134(2) no
    C4 N3 C5 . . 105.5(2) no
    C4 N3 Ni1 . . 112.54(17) no
    C5 N3 Ni1 . . 140.50(17) no
    C4 N4 C6 . . 106.5(2) no
    C4 N4 H4A . . 122(2) no
    C6 N4 H4A . . 131(2) no
    C9 N5 C7 . . 105.5(2) no
    C9 N5 Ni1 . . 113.58(16) no
    C7 N5 Ni1 . . 140.87(18) no
    C9 N6 C8 . . 106.4(2) no
    C9 N6 H6A . . 126(3) no
    C8 N6 H6A . . 124(3) no
    C10 N7 C11 . . 104.8(2) no
    C10 N7 Ni1 . . 112.14(16) no
    C11 N7 Ni1 . . 141.64(17) no
    C10 N8 C12 . . 106.4(2) no
    C10 N8 H8A . . 121(2) no
    C12 N8 H8A . . 132(2) no
    C15 N9 C13 . . 105.3(2) no
    C15 N9 Ni1 . . 111.65(17) no
    C13 N9 Ni1 . . 142.97(19) no
    C15 N10 C14 . . 107.0(2) no
    C15 N10 H10A . . 132(2) no
    C14 N10 H10A . . 119(2) no
    C16 N11 C17 . . 105.6(2) no
    C16 N11 Ni1 . . 114.01(16) no
    C17 N11 Ni1 . . 140.20(18) no
    C16 N12 C18 . . 106.5(2) no
    C16 N12 H12A . . 127(3) no
    C18 N12 H12A . . 126(3) no
    C21 N13 C19 . . 105.6(2) no
    C21 N13 Ni2 . . 112.52(17) no
    C19 N13 Ni2 . . 141.29(19) no
    C21 N14 C20 . . 106.4(3) no
    C21 N14 H14A . . 134(2) no
    C20 N14 H14A . . 118(2) no
    C22 N15 C23 . . 105.1(2) no
    C22 N15 Ni2 . . 111.15(17) no
    C23 N15 Ni2 . . 141.88(19) no
    C22 N16 C24 . . 106.7(2) no
    C22 N16 H16A . . 134(3) no
    C24 N16 H16A . . 119(3) no
    C27 N17 C25 . . 105.5(2) no
    C27 N17 Ni2 . . 111.72(16) no
    C25 N17 Ni2 . . 141.86(19) no
    C27 N18 C26 . . 107.4(2) no
    C27 N18 H18A . . 122(3) no
    C26 N18 H18A . . 131(3) no
    C28 N19 C29 . . 106.0(2) no
    C28 N19 Ni2 . . 113.04(16) no
    C29 N19 Ni2 . . 140.27(18) no
    C28 N20 C30 . . 107.3(2) no
    C28 N20 H20A . . 124(2) no
    C30 N20 H20A . . 128(2) no
    C34 N21 C35 . . 105.7(2) no
    C34 N21 Ni2 . . 112.60(15) no
    C35 N21 Ni2 . . 141.61(18) no
    C34 N22 C36 . . 107.0(2) no
    C34 N22 H22A . . 129(2) no
    C36 N22 H22A . . 123(2) no
    C33 N23 C31 . . 105.6(2) no
    C33 N23 Ni2 . . 112.66(16) no
    C31 N23 Ni2 . . 139.66(19) no
    C33 N24 C32 . . 106.5(2) no
    C33 N24 H24A . . 138(3) no
    C32 N24 H24A . . 116(3) no
    C2 C1 N1 . . 109.7(2) no
    C2 C1 H1 . . 125.2 no
    N1 C1 H1 . . 125.2 no
    N2 C2 C1 . . 106.6(2) no
    N2 C2 H2 . . 126.7 no
    C1 C2 H2 . . 126.7 no
    N1 C3 N2 . . 112.0(2) no
    N1 C3 C4 . . 118.4(2) no
    N2 C3 C4 . . 129.6(2) no
    N3 C4 N4 . . 111.5(2) no
    N3 C4 C3 . . 117.8(2) no
    N4 C4 C3 . . 130.5(2) no
    C6 C5 N3 . . 109.9(2) no
    C6 C5 H5 . . 125.1 no
    N3 C5 H5 . . 125.1 no
    C5 C6 N4 . . 106.6(3) no
    C5 C6 H6 . . 126.7 no
    N4 C6 H6 . . 126.7 no
    C8 C7 N5 . . 109.4(2) no
    C8 C7 H7 . . 125.3 no
    N5 C7 H7 . . 125.3 no
    C7 C8 N6 . . 107.3(2) no
    C7 C8 H8 . . 126.4 no
    N6 C8 H8 . . 126.4 no
    N5 C9 N6 . . 111.4(2) no
    N5 C9 C10 . . 117.6(2) no
    N6 C9 C10 . . 131.0(2) no
    N7 C10 N8 . . 112.3(2) no
    N7 C10 C9 . . 117.8(2) no
    N8 C10 C9 . . 129.7(2) no
    C12 C11 N7 . . 109.5(2) no
    C12 C11 H11 . . 125.3 no
    N7 C11 H11 . . 125.3 no
    C11 C12 N8 . . 107.0(2) no
    C11 C12 H12 . . 126.5 no
    N8 C12 H12 . . 126.5 no
    C14 C13 N9 . . 110.1(3) no
    C14 C13 H13 . . 124.9 no
    N9 C13 H13 . . 124.9 no
    C13 C14 N10 . . 106.3(3) no
    C13 C14 H14 . . 126.9 no
    N10 C14 H14 . . 126.9 no
    N9 C15 N10 . . 111.2(2) no
    N9 C15 C16 . . 118.0(2) no
    N10 C15 C16 . . 130.7(2) no
    N11 C16 N12 . . 111.8(2) no
    N11 C16 C15 . . 116.9(2) no
    N12 C16 C15 . . 131.1(2) no
    C18 C17 N11 . . 109.1(2) no
    C18 C17 H17 . . 125.5 no
    N11 C17 H17 . . 125.5 no
    C17 C18 N12 . . 106.9(2) no
    C17 C18 H18 . . 126.5 no
    N12 C18 H18 . . 126.5 no
    C20 C19 N13 . . 108.9(3) no
    C20 C19 H19 . . 125.6 no
    N13 C19 H19 . . 125.6 no
    C19 C20 N14 . . 107.3(3) no
    C19 C20 H20 . . 126.3 no
    N14 C20 H20 . . 126.3 no
    N13 C21 N14 . . 111.8(2) no
    N13 C21 C22 . . 118.2(2) no
    N14 C21 C22 . . 129.8(3) no
    N15 C22 N16 . . 112.2(2) no
    N15 C22 C21 . . 117.7(2) no
    N16 C22 C21 . . 130.1(2) no
    C24 C23 N15 . . 109.3(3) no
    C24 C23 H23 . . 125.3 no
    N15 C23 H23 . . 125.3 no
    C23 C24 N16 . . 106.7(3) no
    C23 C24 H24 . . 126.6 no
    N16 C24 H24 . . 126.6 no
    N17 C25 C26 . . 109.7(2) no
    N17 C25 H25 . . 125.2 no
    C26 C25 H25 . . 125.2 no
    N18 C26 C25 . . 105.8(2) no
    N18 C26 H26 . . 127.1 no
    C25 C26 H26 . . 127.1 no
    N17 C27 N18 . . 111.6(2) no
    N17 C27 C28 . . 117.9(2) no
    N18 C27 C28 . . 130.5(2) no
    N19 C28 N20 . . 111.0(2) no
    N19 C28 C27 . . 117.4(2) no
    N20 C28 C27 . . 131.5(2) no
    C30 C29 N19 . . 109.2(2) no
    C30 C29 H29 . . 125.4 no
    N19 C29 H29 . . 125.4 no
    C29 C30 N20 . . 106.5(2) no
    C29 C30 H30 . . 126.7 no
    N20 C30 H30 . . 126.7 no
    C32 C31 N23 . . 109.1(3) no
    C32 C31 H31 . . 125.5 no
    N23 C31 H31 . . 125.5 no
    C31 C32 N24 . . 107.3(3) no
    C31 C32 H32 . . 126.3 no
    N24 C32 H32 . . 126.3 no
    N23 C33 N24 . . 111.5(2) no
    N23 C33 C34 . . 116.7(2) no
    N24 C33 C34 . . 131.8(2) no
    N21 C34 N22 . . 111.2(2) no
    N21 C34 C33 . . 118.0(2) no
    N22 C34 C33 . . 130.8(2) no
    C36 C35 N21 . . 109.2(2) no
    C36 C35 H35 . . 125.4 no
    N21 C35 H35 . . 125.4 no
    C35 C36 N22 . . 106.9(2) no
    C35 C36 H36 . . 126.5 no
    N22 C36 H36 . . 126.5 no
    O2 C37 O1 . . 124.9(3) no
    O2 C37 C38 . . 118.2(2) no
    O1 C37 C38 . . 116.8(2) no
    C39 C38 C43 . . 119.2(3) no
    C39 C38 C37 . . 118.9(3) no
    C43 C38 C37 . . 121.9(2) no
    C38 C39 C40 . . 120.8(3) no
    C38 C39 H39 . . 119.6 no
    C40 C39 H39 . . 119.6 no
    C41 C40 C39 . . 119.6(3) no
    C41 C40 H40 . . 120.2 no
    C39 C40 H40 . . 120.2 no
    C40 C41 C42 . . 120.2(3) no
    C40 C41 H41 . . 119.9 no
    C42 C41 H41 . . 119.9 no
    C41 C42 C43 . . 120.8(3) no
    C41 C42 H42 . . 119.6 no
    C43 C42 H42 . . 119.6 no
    C38 C43 C42 . . 119.3(2) no
    C38 C43 C44 . . 124.4(2) no
    C42 C43 C44 . . 116.2(2) no
    O3 C44 O4 . . 124.2(2) no
    O3 C44 C43 . . 118.5(2) no
    O4 C44 C43 . . 117.1(2) no
    O5 C45 O6 . . 124.4(2) no
    O5 C45 C46 . . 118.6(2) no
    O6 C45 C46 . . 116.9(2) no
    C47 C46 C51 . . 118.3(2) no
    C47 C46 C45 . . 119.0(2) no
    C51 C46 C45 . . 122.6(2) no
    C48 C47 C46 . . 121.3(3) no
    C48 C47 H47 . . 119.4 no
    C46 C47 H47 . . 119.4 no
    C49 C48 C47 . . 120.1(3) no
    C49 C48 H48 . . 120.0 no
    C47 C48 H48 . . 120.0 no
    C50 C49 C48 . . 119.6(3) no
    C50 C49 H49 . . 120.2 no
    C48 C49 H49 . . 120.2 no
    C49 C50 C51 . . 121.6(3) no
    C49 C50 H50 . . 119.2 no
    C51 C50 H50 . . 119.2 no
    C50 C51 C46 . . 119.1(2) no
    C50 C51 C52 . . 116.4(2) no
    C46 C51 C52 . . 124.4(2) no
    O8 C52 O7 . . 125.0(2) no
    O8 C52 C51 . . 117.5(2) no
    O7 C52 C51 . . 117.2(2) no
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
    _geom_hbond_publ_flag
    N2 H2A O8 4_576 0.854(18) 1.842(19) 2.693(3) 175(4) yes
    N4 H4A O7 4_576 0.875(18) 1.968(19) 2.832(3) 169(3) yes
    N6 H6A O5 . 0.856(18) 1.94(2) 2.788(3) 169(4) yes
    N8 H8A O6 . 0.856(18) 1.91(2) 2.745(3) 165(3) yes
    N10 H10A O2 1_545 0.885(18) 2.40(3) 2.990(3) 124(3) yes
    N10 H10A O3 1_545 0.885(18) 2.22(2) 3.028(3) 152(3) yes
    N12 H12A O4 1_545 0.843(18) 1.960(19) 2.792(3) 169(4) yes
    N14 H14A O1 . 0.865(18) 1.84(2) 2.674(3) 161(4) yes
    N16 H16A O2 . 0.845(18) 1.94(2) 2.723(3) 154(4) yes
    N18 H18A O4 4_585 0.853(18) 1.94(2) 2.781(3) 169(4) yes
    N20 H20A O3 4_585 0.872(18) 1.858(19) 2.728(3) 175(3) yes
    N22 H22A O7 . 0.902(18) 1.835(19) 2.733(3) 174(3) yes
    N24 H24A O6 2_655 0.841(18) 1.99(2) 2.788(3) 158(4) yes
data_global
_journal_date_recd_electronic     2005-07-06
_journal_date_accepted     2005-09-27
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue     10
_journal_page_first     m2169
_journal_page_last     m2171
_journal_paper_category     EM
_journal_coeditor_code     WW6413
_publ_contact_author     'Prof Feng Xing Zhang'
_publ_contact_author_address
;
Department of Chemistry/Shaanxi Key Laboratory of Physico-Inorganic Chemistry
Northwest University
Xi^'^an,  Shaanxi   710069
P. R. China
;
_publ_contact_author_email     zhangfx@nwu.edu.cn
_publ_contact_author_fax     '0086 29 88303798'
_publ_contact_author_phone     '0086 29 88302805'
_publ_section_title
;
Tris(2,2'-biimidazole)nickel(II) phthalate
;
loop_
    _publ_author_name
    _publ_author_address
    'Yang, Li-Ning'
;
Department of Chemistry
Northwest University
Xian
Shaanxi 710069
People's Republic of China
;
    'Li, Jun'
;
Department of Chemistry
Northwest University
Xian
Shaanxi 710069
People's Republic of China
;
    'Zhang, Feng-Xing'
;
Department of Chemistry
Northwest University
Xian
Shaanxi 710069
People's Republic of China
;
