##############################################################################
###                                                                        ###
###        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  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis[4'-(4-cyanophenyl)-2,2':6',2''-terpyridine]cobalt(II) dichloride
;
_chemical_name_common     ?
_chemical_formula_moiety     'C44 H28 Co N8 2+, 2(Cl -)'
_chemical_formula_sum     'C44 H28 Cl2 Co N8'
_chemical_formula_iupac     '[Co (C22 H14 N4)2 ] Cl2'
_chemical_formula_weight     798.57
_chemical_melting_point     ?
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'C c'
_symmetry_space_group_name_Hall     'C -2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x, -y, z+1/2'
    'x+1/2, y+1/2, z'
    'x+1/2, -y+1/2, z+1/2'
_cell_length_a     13.258(3)
_cell_length_b     12.349(3)
_cell_length_c     25.394(7)
_cell_angle_alpha     90.00
_cell_angle_beta     101.585(13)
_cell_angle_gamma     90.00
_cell_volume     4072.9(18)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2346
_cell_measurement_theta_min     2.11
_cell_measurement_theta_max     27.43
_cell_measurement_temperature     291(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.24
_exptl_crystal_density_diffrn     1.302
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1636
_exptl_absorpt_coefficient_mu     0.594
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2005)'
_exptl_absorpt_correction_T_min     0.84
_exptl_absorpt_correction_T_max     0.87
_exptl_special_details
;
;
_diffrn_ambient_temperature     291(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Rigaku SCXmini'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     13.6612
_diffrn_reflns_number     18347
_diffrn_reflns_av_R_equivalents     0.0304
_diffrn_reflns_av_sigmaI/netI     0.0328
_diffrn_reflns_theta_min     2.98
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -31
_diffrn_reflns_limit_l_max     31
_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     7941
_reflns_number_gt     7439
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0448
_refine_ls_R_factor_gt     0.0413
_refine_ls_wR_factor_gt     0.1014
_refine_ls_wR_factor_ref     0.1027
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     7941
_refine_ls_number_parameters     515
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w=1/[σ²(Fo²)+(0.06P)²+1.99P] 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     0.194
_refine_diff_density_min     -0.320
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details
;
Flack (1983), 3940 Friedel pairs
;
_refine_ls_abs_structure_Flack     0.079(12)
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Co' 'Co' 0.3494 0.9721
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2005)'
_computing_data_reduction     'CrystalClear (Rigaku, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (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
    C C1 0.4556(2) 0.7500(3) 0.66226(14) 0.0433(7) Uani d . 1 . .
    H H1A 0.4430 0.7713 0.6955 0.052 Uiso calc R 1 . .
    C C2 0.4258(3) 0.6489(3) 0.64410(15) 0.0504(8) Uani d . 1 . .
    H H2A 0.3967 0.6013 0.6653 0.060 Uiso calc R 1 . .
    C C3 0.4396(3) 0.6178(3) 0.59307(15) 0.0533(9) Uani d . 1 . .
    H H3A 0.4179 0.5498 0.5797 0.064 Uiso calc R 1 . .
    C C4 0.4871(3) 0.6904(3) 0.56123(15) 0.0525(8) Uani d . 1 . .
    H H4A 0.4986 0.6711 0.5275 0.063 Uiso calc R 1 . .
    C C5 0.5151(2) 0.7915(2) 0.58384(13) 0.0390(6) Uani d . 1 . .
    C C6 0.5656(2) 0.8774(2) 0.55783(12) 0.0394(6) Uani d . 1 . .
    C C7 0.5987(3) 0.8635(3) 0.50908(15) 0.0517(8) Uani d . 1 . .
    H H7A 0.5854 0.7988 0.4902 0.062 Uiso calc R 1 . .
    C C8 0.6519(2) 0.9472(3) 0.48857(12) 0.0400(7) Uani d . 1 . .
    C C9 0.6644(3) 1.0457(2) 0.51690(14) 0.0439(7) Uani d . 1 . .
    H H9A 0.6953 1.1039 0.5030 0.053 Uiso calc R 1 . .
    C C10 0.6306(2) 1.0582(3) 0.56667(13) 0.0404(7) Uani d . 1 . .
    C C11 0.6467(2) 1.1512(2) 0.59883(13) 0.0391(6) Uani d . 1 . .
    C C12 0.6815(3) 1.2479(3) 0.58696(15) 0.0555(9) Uani d . 1 . .
    H H12A 0.7020 1.2584 0.5544 0.067 Uiso calc R 1 . .
    C C13 0.6872(3) 1.3370(3) 0.62514(15) 0.0522(8) Uani d . 1 . .
    H H13A 0.7102 1.4049 0.6169 0.063 Uiso calc R 1 . .
    C C14 0.6589(3) 1.3198(3) 0.67199(15) 0.0543(9) Uani d . 1 . .
    H H14A 0.6594 1.3764 0.6962 0.065 Uiso calc R 1 . .
    C C15 0.6290(3) 1.2182(3) 0.68424(16) 0.0514(8) Uani d . 1 . .
    H H15A 0.6148 1.2075 0.7183 0.062 Uiso calc R 1 . .
    C C16 0.6931(3) 0.9314(3) 0.43904(13) 0.0423(7) Uani d . 1 . .
    C C17 0.7813(3) 0.9872(3) 0.43298(14) 0.0543(9) Uani d . 1 . .
    H H17A 0.8097 1.0391 0.4581 0.065 Uiso calc R 1 . .
    C C18 0.8274(3) 0.9655(3) 0.38933(17) 0.0597(9) Uani d . 1 . .
    H H18A 0.8870 1.0020 0.3857 0.072 Uiso calc R 1 . .
    C C19 0.7838(3) 0.8889(3) 0.35105(14) 0.0554(9) Uani d . 1 . .
    C C20 0.6954(3) 0.8334(4) 0.35633(15) 0.0593(10) Uani d . 1 . .
    H H20A 0.6667 0.7824 0.3307 0.071 Uiso calc R 1 . .
    C C21 0.6496(3) 0.8545(3) 0.40035(16) 0.0553(9) Uani d . 1 . .
    H H21A 0.5902 0.8176 0.4040 0.066 Uiso calc R 1 . .
    C C22 0.8327(3) 0.8633(3) 0.30799(15) 0.0565(9) Uani d . 1 . .
    C C31 0.3510(2) 1.0851(3) 0.62015(14) 0.0471(8) Uani d . 1 . .
    H H31A 0.3687 1.0861 0.5865 0.057 Uiso calc R 1 . .
    C C32 0.2585(2) 1.1288(3) 0.62426(14) 0.0478(8) Uani d . 1 . .
    H H32A 0.2171 1.1625 0.5949 0.057 Uiso calc R 1 . .
    C C33 0.2299(3) 1.1225(3) 0.66953(14) 0.0488(8) Uani d . 1 . .
    H H33A 0.1655 1.1492 0.6722 0.059 Uiso calc R 1 . .
    C C34 0.2927(2) 1.0764(3) 0.71530(14) 0.0450(7) Uani d . 1 . .
    H H34A 0.2732 1.0734 0.7484 0.054 Uiso calc R 1 . .
    C C35 0.3859(3) 1.0358(2) 0.70731(14) 0.0418(7) Uani d . 1 . .
    C C36 0.4629(2) 0.9833(2) 0.75215(13) 0.0388(7) Uani d . 1 . .
    C C37 0.4442(2) 0.9479(3) 0.80124(13) 0.0422(7) Uani d . 1 . .
    H H37A 0.3811 0.9625 0.8104 0.051 Uiso calc R 1 . .
    C C38 0.5186(2) 0.8908(3) 0.83676(13) 0.0423(7) Uani d . 1 . .
    C C39 0.6133(2) 0.8692(3) 0.82105(11) 0.0370(6) Uani d . 1 . .
    H H39A 0.6655 0.8318 0.8438 0.044 Uiso calc R 1 . .
    C C40 0.6266(2) 0.9048(3) 0.77123(12) 0.0383(6) Uani d . 1 . .
    C C41 0.7216(2) 0.8845(3) 0.74866(12) 0.0393(6) Uani d . 1 . .
    C C42 0.8132(2) 0.8443(3) 0.77910(14) 0.0468(7) Uani d . 1 . .
    H H42A 0.8195 0.8252 0.8150 0.056 Uiso calc R 1 . .
    C C43 0.8944(2) 0.8347(3) 0.75235(13) 0.0455(7) Uani d . 1 . .
    H H43A 0.9577 0.8109 0.7716 0.055 Uiso calc R 1 . .
    C C44 0.8859(3) 0.8579(3) 0.70063(14) 0.0457(7) Uani d . 1 . .
    H H44A 0.9408 0.8466 0.6835 0.055 Uiso calc R 1 . .
    C C45 0.7900(2) 0.9006(3) 0.67171(14) 0.0458(7) Uani d . 1 . .
    H H45A 0.7841 0.9200 0.6358 0.055 Uiso calc R 1 . .
    C C46 0.4954(3) 0.8463(3) 0.88779(13) 0.0443(7) Uani d . 1 . .
    C C47 0.4241(3) 0.8945(3) 0.91366(13) 0.0470(7) Uani d . 1 . .
    H H47A 0.3922 0.9584 0.8998 0.056 Uiso calc R 1 . .
    C C48 0.3989(3) 0.8503(3) 0.95938(14) 0.0566(10) Uani d . 1 . .
    H H48A 0.3524 0.8845 0.9768 0.068 Uiso calc R 1 . .
    C C49 0.4469(3) 0.7497(3) 0.97918(14) 0.0494(8) Uani d . 1 . .
    C C50 0.5180(3) 0.7026(3) 0.95501(16) 0.0543(8) Uani d . 1 . .
    H H50A 0.5498 0.6386 0.9687 0.065 Uiso calc R 1 . .
    C C51 0.5438(3) 0.7506(3) 0.90896(14) 0.0451(7) Uani d . 1 . .
    H H51A 0.5931 0.7185 0.8927 0.054 Uiso calc R 1 . .
    C C52 0.4167(3) 0.7051(3) 1.02482(13) 0.0497(8) Uani d . 1 . .
    Cl Cl1 0.72405(11) 0.45349(12) 0.35812(5) 0.0485(4) Uani d P 0.601(2) A 1
    Cl Cl2 0.56620(11) 0.38709(12) 0.92594(5) 0.0514(4) Uani d P 0.601(2) A 1
    Cl Cl1' 0.81405(18) 0.33040(19) 0.38569(9) 0.0536(6) Uani d P 0.399(2) A 2
    Cl Cl2' 0.64297(16) 0.43338(17) 0.98097(9) 0.0480(5) Uani d P 0.399(2) A 2
    Co Co1 0.56329(2) 0.97563(3) 0.660571(17) 0.03465(10) Uani d . 1 . .
    N N1 0.5537(2) 0.9571(2) 0.73767(12) 0.0383(6) Uani d . 1 . .
    N N2 0.70937(18) 0.9132(2) 0.69502(10) 0.0395(6) Uani d . 1 . .
    N N3 0.4179(2) 1.0409(2) 0.66062(11) 0.0436(6) Uani d . 1 . .
    N N4 0.5838(3) 0.9701(2) 0.58551(13) 0.0459(7) Uani d . 1 . .
    N N5 0.50297(19) 0.8216(2) 0.63437(11) 0.0374(5) Uani d . 1 . .
    N N6 0.6186(2) 1.1312(2) 0.65007(11) 0.0432(6) Uani d . 1 . .
    N N7 0.3920(2) 0.6612(3) 1.06197(12) 0.0552(7) Uani d . 1 . .
    N N8 0.8747(3) 0.8401(3) 0.27126(13) 0.0613(8) Uani 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
    C1 N5 . 1.362(4) ?
    C1 C2 . 1.363(5) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.398(5) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.435(5) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.393(5) ?
    C4 H4A . 0.9300 ?
    C5 N5 . 1.376(4) ?
    C5 C6 . 1.480(4) ?
    C6 N4 . 1.340(4) ?
    C6 C7 . 1.404(5) ?
    C7 C8 . 1.409(5) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.406(5) ?
    C8 C16 . 1.482(5) ?
    C9 C10 . 1.432(5) ?
    C9 H9A . 0.9300 ?
    C10 N4 . 1.385(4) ?
    C10 C11 . 1.401(5) ?
    C11 C12 . 1.336(4) ?
    C11 N6 . 1.445(4) ?
    C12 C13 . 1.459(5) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.334(5) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.370(5) ?
    C14 H14A . 0.9300 ?
    C15 N6 . 1.371(4) ?
    C15 H15A . 0.9300 ?
    C16 C17 . 1.392(5) ?
    C16 C21 . 1.404(5) ?
    C17 C18 . 1.395(5) ?
    C17 H17A . 0.9300 ?
    C18 C19 . 1.396(6) ?
    C18 H18A . 0.9300 ?
    C19 C20 . 1.387(6) ?
    C19 C22 . 1.414(5) ?
    C20 C21 . 1.400(5) ?
    C20 H20A . 0.9300 ?
    C21 H21A . 0.9300 ?
    C22 N8 . 1.213(5) ?
    C31 N3 . 1.332(4) ?
    C31 C32 . 1.363(5) ?
    C31 H31A . 0.9300 ?
    C32 C33 . 1.283(5) ?
    C32 H32A . 0.9300 ?
    C33 C34 . 1.407(5) ?
    C33 H33A . 0.9300 ?
    C34 C35 . 1.385(4) ?
    C34 H34A . 0.9300 ?
    C35 N3 . 1.338(4) ?
    C35 C36 . 1.514(4) ?
    C36 N1 . 1.367(4) ?
    C36 C37 . 1.390(5) ?
    C37 C38 . 1.388(4) ?
    C37 H37A . 0.9300 ?
    C38 C39 . 1.416(4) ?
    C38 C46 . 1.496(5) ?
    C39 C40 . 1.384(4) ?
    C39 H39A . 0.9300 ?
    C40 N1 . 1.322(4) ?
    C40 C41 . 1.506(4) ?
    C41 N2 . 1.385(4) ?
    C41 C42 . 1.393(4) ?
    C42 C43 . 1.389(5) ?
    C42 H42A . 0.9300 ?
    C43 C44 . 1.327(5) ?
    C43 H43A . 0.9300 ?
    C44 C45 . 1.435(5) ?
    C44 H44A . 0.9300 ?
    C45 N2 . 1.331(4) ?
    C45 H45A . 0.9300 ?
    C46 C47 . 1.389(5) ?
    C46 C51 . 1.400(5) ?
    C47 C48 . 1.383(5) ?
    C47 H47A . 0.9300 ?
    C48 C49 . 1.439(5) ?
    C48 H48A . 0.9300 ?
    C49 C50 . 1.355(5) ?
    C49 C52 . 1.412(5) ?
    C50 C51 . 1.413(5) ?
    C50 H50A . 0.9300 ?
    C51 H51A . 0.9300 ?
    C52 N7 . 1.190(4) ?
    Co1 N4 . 1.980(3) ?
    Co1 N1 . 2.000(3) ?
    Co1 N3 . 2.089(3) ?
    Co1 N6 . 2.093(3) ?
    Co1 N2 . 2.105(3) ?
    Co1 N5 . 2.119(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
    N5 C1 C2 . . 123.5(3) ?
    N5 C1 H1A . . 118.3 ?
    C2 C1 H1A . . 118.3 ?
    C1 C2 C3 . . 118.8(3) ?
    C1 C2 H2A . . 120.6 ?
    C3 C2 H2A . . 120.6 ?
    C2 C3 C4 . . 120.3(3) ?
    C2 C3 H3A . . 119.8 ?
    C4 C3 H3A . . 119.8 ?
    C5 C4 C3 . . 116.0(3) ?
    C5 C4 H4A . . 122.0 ?
    C3 C4 H4A . . 122.0 ?
    N5 C5 C4 . . 123.8(3) ?
    N5 C5 C6 . . 111.7(3) ?
    C4 C5 C6 . . 124.4(3) ?
    N4 C6 C7 . . 120.8(3) ?
    N4 C6 C5 . . 115.4(3) ?
    C7 C6 C5 . . 123.7(3) ?
    C6 C7 C8 . . 120.3(3) ?
    C6 C7 H7A . . 119.9 ?
    C8 C7 H7A . . 119.9 ?
    C9 C8 C7 . . 117.5(3) ?
    C9 C8 C16 . . 121.5(3) ?
    C7 C8 C16 . . 121.0(3) ?
    C8 C9 C10 . . 121.3(3) ?
    C8 C9 H9A . . 119.4 ?
    C10 C9 H9A . . 119.4 ?
    N4 C10 C11 . . 118.0(3) ?
    N4 C10 C9 . . 117.5(3) ?
    C11 C10 C9 . . 124.4(3) ?
    C12 C11 C10 . . 128.4(3) ?
    C12 C11 N6 . . 121.3(3) ?
    C10 C11 N6 . . 110.4(3) ?
    C11 C12 C13 . . 119.9(3) ?
    C11 C12 H12A . . 120.0 ?
    C13 C12 H12A . . 120.0 ?
    C14 C13 C12 . . 119.1(3) ?
    C14 C13 H13A . . 120.5 ?
    C12 C13 H13A . . 120.5 ?
    C13 C14 C15 . . 119.6(3) ?
    C13 C14 H14A . . 120.2 ?
    C15 C14 H14A . . 120.2 ?
    C14 C15 N6 . . 124.8(4) ?
    C14 C15 H15A . . 117.6 ?
    N6 C15 H15A . . 117.6 ?
    C17 C16 C21 . . 119.6(3) ?
    C17 C16 C8 . . 119.3(3) ?
    C21 C16 C8 . . 120.9(3) ?
    C16 C17 C18 . . 120.3(4) ?
    C16 C17 H17A . . 119.8 ?
    C18 C17 H17A . . 119.8 ?
    C17 C18 C19 . . 119.8(4) ?
    C17 C18 H18A . . 120.1 ?
    C19 C18 H18A . . 120.1 ?
    C20 C19 C18 . . 120.5(4) ?
    C20 C19 C22 . . 119.5(4) ?
    C18 C19 C22 . . 120.0(4) ?
    C19 C20 C21 . . 119.7(4) ?
    C19 C20 H20A . . 120.1 ?
    C21 C20 H20A . . 120.1 ?
    C20 C21 C16 . . 120.1(4) ?
    C20 C21 H21A . . 120.0 ?
    C16 C21 H21A . . 120.0 ?
    N8 C22 C19 . . 179.2(4) ?
    N3 C31 C32 . . 125.0(3) ?
    N3 C31 H31A . . 117.5 ?
    C32 C31 H31A . . 117.5 ?
    C33 C32 C31 . . 118.5(3) ?
    C33 C32 H32A . . 120.8 ?
    C31 C32 H32A . . 120.8 ?
    C32 C33 C34 . . 122.1(3) ?
    C32 C33 H33A . . 118.9 ?
    C34 C33 H33A . . 118.9 ?
    C35 C34 C33 . . 115.0(3) ?
    C35 C34 H34A . . 122.5 ?
    C33 C34 H34A . . 122.5 ?
    N3 C35 C34 . . 124.3(3) ?
    N3 C35 C36 . . 113.6(3) ?
    C34 C35 C36 . . 122.1(3) ?
    N1 C36 C37 . . 119.5(3) ?
    N1 C36 C35 . . 113.4(3) ?
    C37 C36 C35 . . 126.5(3) ?
    C38 C37 C36 . . 120.8(3) ?
    C38 C37 H37A . . 119.6 ?
    C36 C37 H37A . . 119.6 ?
    C37 C38 C39 . . 117.8(3) ?
    C37 C38 C46 . . 120.4(3) ?
    C39 C38 C46 . . 121.5(3) ?
    C40 C39 C38 . . 118.8(3) ?
    C40 C39 H39A . . 120.6 ?
    C38 C39 H39A . . 120.6 ?
    N1 C40 C39 . . 122.3(3) ?
    N1 C40 C41 . . 113.2(3) ?
    C39 C40 C41 . . 124.5(3) ?
    N2 C41 C42 . . 123.6(3) ?
    N2 C41 C40 . . 113.0(3) ?
    C42 C41 C40 . . 123.4(3) ?
    C43 C42 C41 . . 115.7(3) ?
    C43 C42 H42A . . 122.1 ?
    C41 C42 H42A . . 122.1 ?
    C44 C43 C42 . . 123.1(3) ?
    C44 C43 H43A . . 118.5 ?
    C42 C43 H43A . . 118.5 ?
    C43 C44 C45 . . 118.5(3) ?
    C43 C44 H44A . . 120.8 ?
    C45 C44 H44A . . 120.8 ?
    N2 C45 C44 . . 121.6(3) ?
    N2 C45 H45A . . 119.2 ?
    C44 C45 H45A . . 119.2 ?
    C47 C46 C51 . . 118.9(3) ?
    C47 C46 C38 . . 122.1(3) ?
    C51 C46 C38 . . 119.0(3) ?
    C48 C47 C46 . . 122.0(3) ?
    C48 C47 H47A . . 119.0 ?
    C46 C47 H47A . . 119.0 ?
    C47 C48 C49 . . 118.0(3) ?
    C47 C48 H48A . . 121.0 ?
    C49 C48 H48A . . 121.0 ?
    C50 C49 C52 . . 122.8(4) ?
    C50 C49 C48 . . 120.7(3) ?
    C52 C49 C48 . . 116.5(3) ?
    C49 C50 C51 . . 120.1(3) ?
    C49 C50 H50A . . 120.0 ?
    C51 C50 H50A . . 120.0 ?
    C46 C51 C50 . . 120.2(3) ?
    C46 C51 H51A . . 119.9 ?
    C50 C51 H51A . . 119.9 ?
    N7 C52 C49 . . 175.9(4) ?
    N4 Co1 N1 . . 170.50(11) ?
    N4 Co1 N3 . . 108.59(12) ?
    N1 Co1 N3 . . 78.69(11) ?
    N4 Co1 N6 . . 77.85(11) ?
    N1 Co1 N6 . . 108.82(11) ?
    N3 Co1 N6 . . 89.60(11) ?
    N4 Co1 N2 . . 95.44(12) ?
    N1 Co1 N2 . . 77.59(11) ?
    N3 Co1 N2 . . 155.92(10) ?
    N6 Co1 N2 . . 94.15(11) ?
    N4 Co1 N5 . . 77.46(11) ?
    N1 Co1 N5 . . 96.34(10) ?
    N3 Co1 N5 . . 93.23(11) ?
    N6 Co1 N5 . . 154.74(10) ?
    N2 Co1 N5 . . 93.40(10) ?
    C40 N1 C36 . . 120.8(3) ?
    C40 N1 Co1 . . 120.4(2) ?
    C36 N1 Co1 . . 117.9(2) ?
    C45 N2 C41 . . 117.5(3) ?
    C45 N2 Co1 . . 127.7(2) ?
    C41 N2 Co1 . . 114.74(19) ?
    C31 N3 C35 . . 114.9(3) ?
    C31 N3 Co1 . . 129.0(2) ?
    C35 N3 Co1 . . 116.1(2) ?
    C6 N4 C10 . . 122.4(3) ?
    C6 N4 Co1 . . 119.3(2) ?
    C10 N4 Co1 . . 117.6(2) ?
    C1 N5 C5 . . 117.5(3) ?
    C1 N5 Co1 . . 127.1(2) ?
    C5 N5 Co1 . . 115.35(19) ?
    C15 N6 C11 . . 115.1(3) ?
    C15 N6 Co1 . . 129.2(2) ?
    C11 N6 Co1 . . 115.61(19) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N5 C1 C2 C3 . . . . -3.2(5) ?
    C1 C2 C3 C4 . . . . 1.8(5) ?
    C2 C3 C4 C5 . . . . -1.5(5) ?
    C3 C4 C5 N5 . . . . 2.6(5) ?
    C3 C4 C5 C6 . . . . 179.5(3) ?
    N5 C5 C6 N4 . . . . -4.4(4) ?
    C4 C5 C6 N4 . . . . 178.3(3) ?
    N5 C5 C6 C7 . . . . 172.0(3) ?
    C4 C5 C6 C7 . . . . -5.3(5) ?
    N4 C6 C7 C8 . . . . 0.1(5) ?
    C5 C6 C7 C8 . . . . -176.1(3) ?
    C6 C7 C8 C9 . . . . -3.8(5) ?
    C6 C7 C8 C16 . . . . 176.1(3) ?
    C7 C8 C9 C10 . . . . 4.1(5) ?
    C16 C8 C9 C10 . . . . -175.7(3) ?
    C8 C9 C10 N4 . . . . -0.9(5) ?
    C8 C9 C10 C11 . . . . 175.5(3) ?
    N4 C10 C11 C12 . . . . -173.4(3) ?
    C9 C10 C11 C12 . . . . 10.2(5) ?
    N4 C10 C11 N6 . . . . 5.8(4) ?
    C9 C10 C11 N6 . . . . -170.5(3) ?
    C10 C11 C12 C13 . . . . 176.4(3) ?
    N6 C11 C12 C13 . . . . -2.7(5) ?
    C11 C12 C13 C14 . . . . 1.0(6) ?
    C12 C13 C14 C15 . . . . 2.6(6) ?
    C13 C14 C15 N6 . . . . -4.8(6) ?
    C9 C8 C16 C17 . . . . 30.1(5) ?
    C7 C8 C16 C17 . . . . -149.8(3) ?
    C9 C8 C16 C21 . . . . -155.2(3) ?
    C7 C8 C16 C21 . . . . 24.9(5) ?
    C21 C16 C17 C18 . . . . -1.2(5) ?
    C8 C16 C17 C18 . . . . 173.6(3) ?
    C16 C17 C18 C19 . . . . 1.2(6) ?
    C17 C18 C19 C20 . . . . -0.6(6) ?
    C17 C18 C19 C22 . . . . -177.3(4) ?
    C18 C19 C20 C21 . . . . 0.1(6) ?
    C22 C19 C20 C21 . . . . 176.8(4) ?
    C19 C20 C21 C16 . . . . -0.1(6) ?
    C17 C16 C21 C20 . . . . 0.7(5) ?
    C8 C16 C21 C20 . . . . -174.0(3) ?
    N3 C31 C32 C33 . . . . -4.0(6) ?
    C31 C32 C33 C34 . . . . 2.9(6) ?
    C32 C33 C34 C35 . . . . -1.8(5) ?
    C33 C34 C35 N3 . . . . 1.7(5) ?
    C33 C34 C35 C36 . . . . -179.9(3) ?
    N3 C35 C36 N1 . . . . 4.0(4) ?
    C34 C35 C36 N1 . . . . -174.6(3) ?
    N3 C35 C36 C37 . . . . -166.5(3) ?
    C34 C35 C36 C37 . . . . 14.9(5) ?
    N1 C36 C37 C38 . . . . 3.2(5) ?
    C35 C36 C37 C38 . . . . 173.3(3) ?
    C36 C37 C38 C39 . . . . -0.6(5) ?
    C36 C37 C38 C46 . . . . -175.7(3) ?
    C37 C38 C39 C40 . . . . -0.6(5) ?
    C46 C38 C39 C40 . . . . 174.4(3) ?
    C38 C39 C40 N1 . . . . -0.7(5) ?
    C38 C39 C40 C41 . . . . -178.0(3) ?
    N1 C40 C41 N2 . . . . -7.2(4) ?
    C39 C40 C41 N2 . . . . 170.3(3) ?
    N1 C40 C41 C42 . . . . 170.9(3) ?
    C39 C40 C41 C42 . . . . -11.6(5) ?
    N2 C41 C42 C43 . . . . 0.4(5) ?
    C40 C41 C42 C43 . . . . -177.5(3) ?
    C41 C42 C43 C44 . . . . -2.5(5) ?
    C42 C43 C44 C45 . . . . 3.6(5) ?
    C43 C44 C45 N2 . . . . -2.7(5) ?
    C37 C38 C46 C47 . . . . -28.6(5) ?
    C39 C38 C46 C47 . . . . 156.4(3) ?
    C37 C38 C46 C51 . . . . 148.7(3) ?
    C39 C38 C46 C51 . . . . -26.3(5) ?
    C51 C46 C47 C48 . . . . -0.5(5) ?
    C38 C46 C47 C48 . . . . 176.8(4) ?
    C46 C47 C48 C49 . . . . -1.8(6) ?
    C47 C48 C49 C50 . . . . 2.9(6) ?
    C47 C48 C49 C52 . . . . -177.9(4) ?
    C52 C49 C50 C51 . . . . 179.1(3) ?
    C48 C49 C50 C51 . . . . -1.7(6) ?
    C47 C46 C51 C50 . . . . 1.8(5) ?
    C38 C46 C51 C50 . . . . -175.6(3) ?
    C49 C50 C51 C46 . . . . -0.7(6) ?
    C39 C40 N1 C36 . . . . 3.4(5) ?
    C41 C40 N1 C36 . . . . -179.1(3) ?
    C39 C40 N1 Co1 . . . . -165.5(2) ?
    C41 C40 N1 Co1 . . . . 12.1(4) ?
    C37 C36 N1 C40 . . . . -4.6(5) ?
    C35 C36 N1 C40 . . . . -175.9(3) ?
    C37 C36 N1 Co1 . . . . 164.5(2) ?
    C35 C36 N1 Co1 . . . . -6.8(3) ?
    N3 Co1 N1 C40 . . . . 174.6(3) ?
    N6 Co1 N1 C40 . . . . -99.8(2) ?
    N2 Co1 N1 C40 . . . . -9.6(2) ?
    N5 Co1 N1 C40 . . . . 82.5(2) ?
    N3 Co1 N1 C36 . . . . 5.4(2) ?
    N6 Co1 N1 C36 . . . . 91.1(2) ?
    N2 Co1 N1 C36 . . . . -178.7(2) ?
    N5 Co1 N1 C36 . . . . -86.6(2) ?
    C44 C45 N2 C41 . . . . 0.7(5) ?
    C44 C45 N2 Co1 . . . . 179.2(2) ?
    C42 C41 N2 C45 . . . . 0.4(5) ?
    C40 C41 N2 C45 . . . . 178.5(3) ?
    C42 C41 N2 Co1 . . . . -178.3(3) ?
    C40 C41 N2 Co1 . . . . -0.2(3) ?
    N4 Co1 N2 C45 . . . . 12.7(3) ?
    N1 Co1 N2 C45 . . . . -173.9(3) ?
    N3 Co1 N2 C45 . . . . -163.8(3) ?
    N6 Co1 N2 C45 . . . . -65.5(3) ?
    N5 Co1 N2 C45 . . . . 90.4(3) ?
    N4 Co1 N2 C41 . . . . -168.8(2) ?
    N1 Co1 N2 C41 . . . . 4.7(2) ?
    N3 Co1 N2 C41 . . . . 14.7(4) ?
    N6 Co1 N2 C41 . . . . 113.1(2) ?
    N5 Co1 N2 C41 . . . . -91.1(2) ?
    C32 C31 N3 C35 . . . . 3.7(5) ?
    C32 C31 N3 Co1 . . . . -177.9(3) ?
    C34 C35 N3 C31 . . . . -2.5(5) ?
    C36 C35 N3 C31 . . . . 178.9(3) ?
    C34 C35 N3 Co1 . . . . 178.9(3) ?
    C36 C35 N3 Co1 . . . . 0.3(3) ?
    N4 Co1 N3 C31 . . . . -7.7(3) ?
    N1 Co1 N3 C31 . . . . 178.7(3) ?
    N6 Co1 N3 C31 . . . . 69.4(3) ?
    N2 Co1 N3 C31 . . . . 168.7(3) ?
    N5 Co1 N3 C31 . . . . -85.5(3) ?
    N4 Co1 N3 C35 . . . . 170.7(2) ?
    N1 Co1 N3 C35 . . . . -3.0(2) ?
    N6 Co1 N3 C35 . . . . -112.2(2) ?
    N2 Co1 N3 C35 . . . . -12.9(4) ?
    N5 Co1 N3 C35 . . . . 92.9(2) ?
    C7 C6 N4 C10 . . . . 3.4(5) ?
    C5 C6 N4 C10 . . . . 179.9(3) ?
    C7 C6 N4 Co1 . . . . -167.0(3) ?
    C5 C6 N4 Co1 . . . . 9.5(4) ?
    C11 C10 N4 C6 . . . . -179.6(3) ?
    C9 C10 N4 C6 . . . . -3.0(5) ?
    C11 C10 N4 Co1 . . . . -9.1(4) ?
    C9 C10 N4 Co1 . . . . 167.5(2) ?
    N3 Co1 N4 C6 . . . . -97.3(3) ?
    N6 Co1 N4 C6 . . . . 177.3(3) ?
    N2 Co1 N4 C6 . . . . 84.2(3) ?
    N5 Co1 N4 C6 . . . . -8.1(3) ?
    N3 Co1 N4 C10 . . . . 91.9(3) ?
    N6 Co1 N4 C10 . . . . 6.4(2) ?
    N2 Co1 N4 C10 . . . . -86.6(3) ?
    N5 Co1 N4 C10 . . . . -178.9(3) ?
    C2 C1 N5 C5 . . . . 4.1(5) ?
    C2 C1 N5 Co1 . . . . -174.9(3) ?
    C4 C5 N5 C1 . . . . -3.8(4) ?
    C6 C5 N5 C1 . . . . 178.9(3) ?
    C4 C5 N5 Co1 . . . . 175.3(2) ?
    C6 C5 N5 Co1 . . . . -2.0(3) ?
    N4 Co1 N5 C1 . . . . -175.7(3) ?
    N1 Co1 N5 C1 . . . . 11.6(3) ?
    N3 Co1 N5 C1 . . . . -67.4(3) ?
    N6 Co1 N5 C1 . . . . -163.4(3) ?
    N2 Co1 N5 C1 . . . . 89.4(3) ?
    N4 Co1 N5 C5 . . . . 5.2(2) ?
    N1 Co1 N5 C5 . . . . -167.5(2) ?
    N3 Co1 N5 C5 . . . . 113.6(2) ?
    N6 Co1 N5 C5 . . . . 17.6(4) ?
    N2 Co1 N5 C5 . . . . -89.6(2) ?
    C14 C15 N6 C11 . . . . 3.0(5) ?
    C14 C15 N6 Co1 . . . . -174.7(3) ?
    C12 C11 N6 C15 . . . . 0.8(4) ?
    C10 C11 N6 C15 . . . . -178.4(3) ?
    C12 C11 N6 Co1 . . . . 178.9(3) ?
    C10 C11 N6 Co1 . . . . -0.4(3) ?
    N4 Co1 N6 C15 . . . . 174.5(3) ?
    N1 Co1 N6 C15 . . . . -12.5(3) ?
    N3 Co1 N6 C15 . . . . 65.4(3) ?
    N2 Co1 N6 C15 . . . . -90.8(3) ?
    N5 Co1 N6 C15 . . . . 162.1(3) ?
    N4 Co1 N6 C11 . . . . -3.2(2) ?
    N1 Co1 N6 C11 . . . . 169.8(2) ?
    N3 Co1 N6 C11 . . . . -112.3(2) ?
    N2 Co1 N6 C11 . . . . 91.5(2) ?
    N5 Co1 N6 C11 . . . . -15.6(4) ?
data_global
_journal_date_recd_electronic     2009-09-23
_journal_date_accepted     2009-10-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     11
_journal_page_first     m1351
_journal_page_last     m1351
_journal_paper_category     QM
_journal_coeditor_code     RZ2368
_publ_contact_author_name     'Kun Qian*'
_publ_contact_author_address
;
JiangXi University of Traditional Chinese Medicine,
NanChang 330047, People's Republic of China
;
_publ_contact_author_email     'qk0876@hotmail.com'
_publ_contact_author_fax     '86-791-7118811'
_publ_contact_author_phone     '86-791-7118811'
_publ_section_title
;
Bis[4'-(4-cyanophenyl)-2,2':6',2''-terpyridine]cobalt(II) dichloride
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Qian, Kun' .
;
JiangXi University of Traditional Chinese Medicine,
NanChang 330047, People's Republic of China
;
    'Yan, Zhi-Hong' .
;
Key Laboratory of Modern Preparation of TCM
Ministry of Education of JiangXi
University of Traditional Chinese Medicine,
NanChang 330047, People's Republic of China
;
    'Chen, Zhong-Wen' .
;
JiangXi University of Traditional Chinese Medicine,
NanChang 330047, People's Republic of China
;
