##############################################################################
###                                                                        ###
###        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
;
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H16 Cu N4 O4'
_chemical_formula_sum     'C26 H16 Cu N4 O4'
_chemical_formula_iupac     '[Cu (C8 H4 N O2)2 (C10 H8 N2)]'
_chemical_formula_weight     511.97
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     5.3279(10)
_cell_length_b     8.9739(17)
_cell_length_c     12.195(2)
_cell_angle_alpha     99.734(3)
_cell_angle_beta     92.495(4)
_cell_angle_gamma     100.190(4)
_cell_volume     563.99(18)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     978
_cell_measurement_theta_min     5.278
_cell_measurement_theta_max     48.017
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.312
_exptl_crystal_size_mid     0.107
_exptl_crystal_size_min     0.035
_exptl_crystal_density_diffrn     1.507
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     261
_exptl_absorpt_coefficient_mu     1.010
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.820
_exptl_absorpt_correction_T_max     0.965
_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 SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3490
_diffrn_reflns_av_R_equivalents     0.0354
_diffrn_reflns_av_sigmaI/netI     0.0838
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     28.25
_diffrn_reflns_theta_full     28.25
_diffrn_measured_fraction_theta_max     0.902
_diffrn_measured_fraction_theta_full     0.902
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     ?
_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 > 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     2504
_reflns_number_gt     2053
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0634
_refine_ls_R_factor_gt     0.0514
_refine_ls_wR_factor_gt     0.0913
_refine_ls_wR_factor_ref     0.0962
_refine_ls_goodness_of_fit_ref     0.952
_refine_ls_restrained_S_all     0.953
_refine_ls_number_reflns     2504
_refine_ls_number_parameters     192
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0303P)²] 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     0.042
_refine_ls_shift/su_mean     0.003
_refine_diff_density_max     0.426
_refine_diff_density_min     -0.357
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SHELXTL (Bruker, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL'
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
    Cu 0.5000 1.0000 0.5000 0.03066(19) Uani d S 1 . . Cu
    O1 0.3001(4) 0.8941(2) 0.36588(17) 0.0399(6) Uani d . 1 . . O
    O2 0.5852(5) 1.0203(3) 0.2725(2) 0.0742(9) Uani d . 1 . . O
    N1 0.6939(4) 0.8213(3) 0.49639(18) 0.0308(6) Uani d . 1 . . N
    N2 -0.3402(9) 0.5813(6) -0.2040(3) 0.146(2) Uani d . 1 . . N
    C1 0.8993(6) 0.8275(4) 0.5667(2) 0.0352(8) Uani d . 1 . . C
    C2 1.0204(5) 0.7063(3) 0.5704(2) 0.0346(7) Uani d D 1 . . C
    C3 0.9394(5) 0.5677(3) 0.4988(2) 0.0283(6) Uani d . 1 . . C
    C4 0.7315(6) 0.5622(4) 0.4239(3) 0.0364(8) Uani d . 1 . . C
    C5 0.6167(6) 0.6875(3) 0.4257(2) 0.0362(8) Uani d . 1 . . C
    C6 0.3881(6) 0.9305(4) 0.2763(3) 0.0414(8) Uani d . 1 . . C
    C7 0.2254(6) 0.8525(4) 0.1706(3) 0.0417(8) Uani d . 1 . . C
    C8 0.2956(10) 0.8816(7) 0.0725(4) 0.120(2) Uani d D 1 . . C
    C9 0.1526(11) 0.8136(8) -0.0273(4) 0.136(3) Uani d D 1 . . C
    C10 -0.0661(8) 0.7126(5) -0.0238(3) 0.0664(12) Uani d . 1 . . C
    C11 -0.1403(8) 0.6822(5) 0.0747(4) 0.0822(15) Uani d D 1 . . C
    C12 0.0071(8) 0.7531(5) 0.1726(3) 0.0686(13) Uani d . 1 . . C
    C13 -0.2206(9) 0.6389(6) -0.1251(3) 0.0930(16) Uani d . 1 . . C
    H1 0.958(5) 0.922(3) 0.608(2) 0.031(8) Uiso d . 1 . . H
    H2 1.152(4) 0.717(3) 0.621(2) 0.046(9) Uiso d D 1 . . H
    H3 0.664(5) 0.478(3) 0.375(2) 0.026(7) Uiso d . 1 . . H
    H4 0.475(5) 0.687(3) 0.381(2) 0.032(8) Uiso d . 1 . . H
    H5 0.445(5) 0.936(5) 0.060(4) 0.107(16) Uiso d D 1 . . H
    H6 0.212(8) 0.833(5) -0.094(2) 0.122(18) Uiso d D 1 . . H
    H7 -0.299(5) 0.621(4) 0.075(3) 0.116(17) Uiso d D 1 . . H
    H8 -0.056(7) 0.727(4) 0.235(3) 0.080(14) Uiso d . 1 . . H
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
    Cu 0.0388(3) 0.0289(3) 0.0229(3) 0.0133(2) -0.0112(2) -0.0031(2)
    O1 0.0500(13) 0.0380(13) 0.0294(11) 0.0175(10) -0.0156(10) -0.0053(10)
    O2 0.0598(17) 0.088(2) 0.0538(17) -0.0191(16) -0.0205(14) -0.0063(15)
    N1 0.0327(13) 0.0277(13) 0.0305(13) 0.0094(11) -0.0072(11) -0.0002(11)
    N2 0.152(4) 0.176(5) 0.065(3) -0.041(4) -0.064(3) -0.016(3)
    C1 0.0375(17) 0.0291(17) 0.0340(17) 0.0070(14) -0.0132(14) -0.0055(14)
    C2 0.0308(16) 0.0315(17) 0.0376(17) 0.0081(14) -0.0160(14) -0.0023(14)
    C3 0.0291(15) 0.0265(16) 0.0286(14) 0.0075(12) -0.0028(12) 0.0021(12)
    C4 0.0422(18) 0.0257(17) 0.0358(17) 0.0067(14) -0.0165(15) -0.0056(14)
    C5 0.0376(18) 0.0315(17) 0.0366(17) 0.0112(14) -0.0162(15) -0.0020(14)
    C6 0.044(2) 0.038(2) 0.0362(19) 0.0100(16) -0.0149(16) -0.0063(15)
    C7 0.0432(19) 0.044(2) 0.0306(17) -0.0002(16) -0.0118(15) -0.0006(15)
    C8 0.104(4) 0.171(6) 0.043(3) -0.086(4) -0.024(3) 0.023(3)
    C9 0.130(5) 0.204(7) 0.027(2) -0.085(4) -0.022(3) 0.020(3)
    C10 0.069(3) 0.080(3) 0.033(2) -0.007(2) -0.022(2) -0.006(2)
    C11 0.073(3) 0.101(4) 0.045(2) -0.041(3) -0.017(2) 0.002(2)
    C12 0.069(3) 0.089(3) 0.032(2) -0.018(2) -0.011(2) 0.006(2)
    C13 0.099(3) 0.109(4) 0.047(3) -0.021(3) -0.029(2) -0.002(3)
_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
    Cu O1 . 1.9176(18) yes
    Cu O1 2_676 1.9176(18) ?
    Cu N1 2_676 2.051(2) ?
    Cu N1 . 2.051(2) yes
    O1 C6 . 1.277(4) yes
    O2 C6 . 1.214(4) yes
    N1 C5 . 1.341(3) yes
    N1 C1 . 1.347(3) yes
    N2 C13 . 1.123(4) ?
    C1 C2 . 1.365(4) yes
    C1 H1 . 0.90(3) ?
    C2 C3 . 1.380(4) yes
    C2 H2 . 0.895(16) ?
    C3 C4 . 1.393(3) yes
    C3 C3 2_766 1.478(5) yes
    C4 C5 . 1.369(4) yes
    C4 H3 . 0.89(2) ?
    C5 H4 . 0.92(2) ?
    C6 C7 . 1.511(4) ?
    C7 C8 . 1.323(6) ?
    C7 C12 . 1.339(5) ?
    C8 C9 . 1.392(6) ?
    C8 H5 . 0.891(19) ?
    C9 C10 . 1.350(6) ?
    C9 H6 . 0.911(19) ?
    C10 C11 . 1.337(6) ?
    C10 C13 . 1.443(4) ?
    C11 C12 . 1.390(5) ?
    C11 H7 . 0.922(19) ?
    C12 H8 . 0.89(4) ?
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 Cu O1 . 2_676 180.0000(10)
                                ?
    O1 Cu N1 . 2_676 89.83(8) ?
    O1 Cu N1 2_676 2_676 90.17(8) ?
    O1 Cu N1 . . 90.17(8) yes
    O1 Cu N1 2_676 . 89.83(8) ?
    N1 Cu N1 2_676 . 180.0000(10)
                                ?
    C6 O1 Cu . . 114.5(2) yes
    C5 N1 C1 . . 115.6(2) ?
    C5 N1 Cu . . 121.49(17) ?
    C1 N1 Cu . . 122.85(19) ?
    N1 C1 C2 . . 123.6(3) ?
    N1 C1 H1 . . 113.5(16) ?
    C2 C1 H1 . . 122.7(16) ?
    C1 C2 C3 . . 120.9(2) ?
    C1 C2 H2 . . 118.8(19) ?
    C3 C2 H2 . . 120.3(19) ?
    C2 C3 C4 . . 115.6(3) ?
    C2 C3 C3 . 2_766 122.9(3) ?
    C4 C3 C3 . 2_766 121.4(3) ?
    C5 C4 C3 . . 120.4(3) ?
    C5 C4 H3 . . 117.3(16) ?
    C3 C4 H3 . . 122.2(16) ?
    N1 C5 C4 . . 123.8(2) ?
    N1 C5 H4 . . 112.7(16) ?
    C4 C5 H4 . . 123.5(17) ?
    O2 C6 O1 . . 124.6(3) yes
    O2 C6 C7 . . 120.6(3) ?
    O1 C6 C7 . . 114.8(3) ?
    C8 C7 C12 . . 117.8(3) ?
    C8 C7 C6 . . 120.4(3) ?
    C12 C7 C6 . . 121.8(3) ?
    C7 C8 C9 . . 122.8(5) ?
    C7 C8 H5 . . 126(3) ?
    C9 C8 H5 . . 111(3) ?
    C10 C9 C8 . . 118.6(5) ?
    C10 C9 H6 . . 121(3) ?
    C8 C9 H6 . . 120(3) ?
    C11 C10 C9 . . 119.4(4) ?
    C11 C10 C13 . . 120.0(4) ?
    C9 C10 C13 . . 120.6(4) ?
    C10 C11 C12 . . 120.3(4) ?
    C10 C11 H7 . . 117(3) ?
    C12 C11 H7 . . 122(3) ?
    C7 C12 C11 . . 121.1(4) ?
    C7 C12 H8 . . 124(2) ?
    C11 C12 H8 . . 115(2) ?
    N2 C13 C10 . . 179.7(6) ?
data_global
_journal_date_recd_electronic     2002-12-23
_journal_date_accepted     2003-01-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2003
_journal_volume     59
_journal_issue      2
_journal_page_first     o174
_journal_page_last     o176
_journal_paper_category     EO
_publ_contact_author
;
	Long-Guan Zhu
	Zhejiang University
	Department of Chemistry
	Hangzhou 310027
        People's Republic of China
;
_publ_contact_author_email     chezlg@zju.edu.cn
_publ_contact_author_fax     86-571-87951895
_publ_contact_author_phone     86-571-87963867
_publ_section_title
;
catena-Poly[[bis(4-cyanobenzoato)copper(II)]-μ-4,4'-bipyridine-κ²N:N']
;
loop_
    _publ_author_name
    _publ_author_address
    'Hong-Yin He'
;       Zhejiang University
	Department of Chemistry
	Hangzhou 310027
	People's Republic of China
;
    'Long-Guan Zhu'
;       Zhejiang University
	Department of Chemistry
	Hangzhou 310027
	People's Republic of China
;
