##############################################################################
###                                                                        ###
###        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(2,2'-bipyridine-κ²N,N')(4-methylbenzoato-
κ²O,O')copper(II) iodide hemihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H23 Cu N4 O2 +, I -, 0.5(H2 O1)'
_chemical_formula_sum     'C28 H24 Cu I N4 O2.5'
_chemical_formula_iupac     '[Cu (C8 H7 O2) (C10 H8 N2)2] I, 0.5H2 O'
_chemical_formula_weight     646.96
_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     14.6698(4)
_cell_length_b     15.3588(4)
_cell_length_c     15.4224(7)
_cell_angle_alpha     100.943(2)
_cell_angle_beta     114.345(2)
_cell_angle_gamma     111.996(2)
_cell_volume     2680.64(19)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5300
_cell_measurement_theta_min     1.26
_cell_measurement_theta_max     28.00
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.37
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.26
_exptl_crystal_density_diffrn     1.603
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1288
_exptl_absorpt_coefficient_mu     2.001
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.5248
_exptl_absorpt_correction_T_max     0.6243
_diffrn_ambient_temperature     296(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 APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     29909
_diffrn_reflns_av_R_equivalents     0.0366
_diffrn_reflns_av_sigmaI/netI     0.0413
_diffrn_reflns_theta_min     1.57
_diffrn_reflns_theta_max     25.20
_diffrn_reflns_theta_full     25.20
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     9564
_reflns_number_gt     6740
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0716
_refine_ls_R_factor_gt     0.0465
_refine_ls_wR_factor_gt     0.1247
_refine_ls_wR_factor_ref     0.1487
_refine_ls_goodness_of_fit_ref     1.029
_refine_ls_restrained_S_all     1.029
_refine_ls_number_reflns     9564
_refine_ls_number_parameters     660
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0774P)²+2.4876P] 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     1.555
_refine_diff_density_min     -1.534
_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'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_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
    C C1 0.5583(5) -0.0992(4) 0.8879(4) 0.0588(14) Uani d . 1 . .
    H H1 0.6232 -0.0884 0.8844 0.071 Uiso calc R 1 . .
    C C2 0.5284(6) -0.1583(5) 0.9396(5) 0.0685(16) Uani d . 1 . .
    H H2 0.5726 -0.1862 0.9707 0.082 Uiso calc R 1 . .
    C C3 0.4332(6) -0.1746(5) 0.9441(5) 0.0787(19) Uani d . 1 . .
    H H3 0.4115 -0.2137 0.9787 0.094 Uiso calc R 1 . .
    C C4 0.3693(5) -0.1328(5) 0.8973(5) 0.0698(17) Uani d . 1 . .
    H H4 0.3035 -0.1439 0.8992 0.084 Uiso calc R 1 . .
    C C5 0.4036(4) -0.0738(4) 0.8470(4) 0.0515(12) Uani d . 1 . .
    C C6 0.3422(4) -0.0237(4) 0.7958(4) 0.0543(13) Uani d . 1 . .
    C C7 0.2355(6) -0.0438(5) 0.7799(6) 0.083(2) Uani d . 1 . .
    H H7 0.1976 -0.0916 0.7998 0.099 Uiso calc R 1 . .
    C C8 0.1861(6) 0.0083(7) 0.7338(7) 0.100(3) Uani d . 1 . .
    H H8 0.1139 -0.0047 0.7221 0.121 Uiso calc R 1 . .
    C C9 0.2416(7) 0.0782(7) 0.7056(6) 0.091(2) Uani d . 1 . .
    H H9 0.2095 0.1151 0.6767 0.110 Uiso calc R 1 . .
    C C10 0.3481(5) 0.0941(5) 0.7206(5) 0.0719(17) Uani d . 1 . .
    H H10 0.3862 0.1408 0.6997 0.086 Uiso calc R 1 . .
    C C11 0.3340(4) -0.0838(4) 0.5409(4) 0.0536(13) Uani d . 1 . .
    H H11 0.2900 -0.0645 0.5605 0.064 Uiso calc R 1 . .
    C C12 0.2824(5) -0.1491(4) 0.4398(4) 0.0617(15) Uani d . 1 . .
    H H12 0.2052 -0.1726 0.3913 0.074 Uiso calc R 1 . .
    C C13 0.3469(5) -0.1793(4) 0.4111(4) 0.0632(15) Uani d . 1 . .
    H H13 0.3130 -0.2250 0.3433 0.076 Uiso calc R 1 . .
    C C14 0.4609(5) -0.1414(4) 0.4830(4) 0.0573(13) Uani d . 1 . .
    H H14 0.5056 -0.1600 0.4640 0.069 Uiso calc R 1 . .
    C C15 0.5095(4) -0.0754(3) 0.5840(4) 0.0441(11) Uani d . 1 . .
    C C16 0.6312(4) -0.0306(3) 0.6684(4) 0.0443(11) Uani d . 1 . .
    C C17 0.7116(5) -0.0489(4) 0.6564(5) 0.0617(14) Uani d . 1 . .
    H H17 0.6910 -0.0899 0.5912 0.074 Uiso calc R 1 . .
    C C18 0.8221(5) -0.0065(5) 0.7407(5) 0.0733(17) Uani d . 1 . .
    H H18 0.8765 -0.0189 0.7334 0.088 Uiso calc R 1 . .
    C C19 0.8507(5) 0.0547(5) 0.8365(5) 0.0703(16) Uani d . 1 . .
    H H19 0.9242 0.0830 0.8950 0.084 Uiso calc R 1 . .
    C C20 0.7693(4) 0.0734(4) 0.8442(4) 0.0595(14) Uani d . 1 . .
    H H20 0.7894 0.1163 0.9083 0.071 Uiso calc R 1 . .
    C C21 0.6656(4) 0.2547(4) 0.8568(4) 0.0494(12) Uani d . 1 . .
    C C22 0.7626(4) 0.3594(4) 0.9370(4) 0.0472(12) Uani d . 1 . .
    C C23 0.8244(5) 0.3793(5) 1.0407(4) 0.0666(16) Uani d . 1 . .
    H H23 0.8066 0.3261 1.0623 0.080 Uiso calc R 1 . .
    C C24 0.9126(5) 0.4775(5) 1.1130(5) 0.0778(18) Uani d . 1 . .
    H H24 0.9520 0.4891 1.1829 0.093 Uiso calc R 1 . .
    C C25 0.9441(5) 0.5588(4) 1.0854(5) 0.0642(16) Uani d . 1 . .
    C C26 0.8836(5) 0.5382(4) 0.9817(5) 0.0664(16) Uani d . 1 . .
    H H26 0.9037 0.5911 0.9600 0.080 Uiso calc R 1 . .
    C C27 0.7936(5) 0.4407(4) 0.9084(4) 0.0577(13) Uani d . 1 . .
    H H27 0.7531 0.4297 0.8387 0.069 Uiso calc R 1 . .
    C C28 1.0395(6) 0.6647(5) 1.1648(6) 0.099(2) Uani d . 1 . .
    H H28A 1.0074 0.7023 1.1859 0.148 Uiso calc R 1 . .
    H H28B 1.0801 0.6992 1.1353 0.148 Uiso calc R 1 . .
    H H28C 1.0924 0.6605 1.2243 0.148 Uiso calc R 1 . .
    C C36 1.0037(6) 0.3445(7) 0.4202(7) 0.105(3) Uani d . 1 . .
    H H36A 0.9998 0.3090 0.3592 0.158 Uiso calc R 1 . .
    H H36B 1.0105 0.3080 0.4644 0.158 Uiso calc R 1 . .
    H H36C 1.0701 0.4127 0.4573 0.158 Uiso calc R 1 . .
    C C30 0.8952(5) 0.3506(5) 0.3882(5) 0.0709(17) Uani d . 1 . .
    C C31 0.8731(6) 0.4128(7) 0.3403(6) 0.098(3) Uani d . 1 . .
    H H31 0.9283 0.4540 0.3288 0.118 Uiso calc R 1 . .
    C C32 0.7725(5) 0.4176(5) 0.3080(5) 0.0744(18) Uani d . 1 . .
    H H32 0.7607 0.4606 0.2751 0.089 Uiso calc R 1 . .
    C C33 0.6900(4) 0.3575(4) 0.3255(4) 0.0432(11) Uani d . 1 . .
    C C34 0.7122(4) 0.2956(4) 0.3758(4) 0.0521(12) Uani d . 1 . .
    H H34 0.6580 0.2551 0.3886 0.063 Uiso calc R 1 . .
    C C35 0.5819(4) 0.3622(4) 0.2935(4) 0.0461(11) Uani d . 1 . .
    C C37 0.6852(4) 0.6225(4) 0.4203(5) 0.0648(15) Uani d . 1 . .
    H H37 0.7121 0.6057 0.3783 0.078 Uiso calc R 1 . .
    C C38 0.7636(5) 0.6975(4) 0.5194(5) 0.0746(18) Uani d . 1 . .
    H H38 0.8424 0.7318 0.5438 0.090 Uiso calc R 1 . .
    C C39 0.7249(5) 0.7213(4) 0.5815(5) 0.0669(16) Uani d . 1 . .
    H H39 0.7775 0.7697 0.6501 0.080 Uiso calc R 1 . .
    C C40 0.6076(5) 0.6734(4) 0.5428(4) 0.0562(13) Uani d . 1 . .
    H H40 0.5798 0.6901 0.5840 0.067 Uiso calc R 1 . .
    C C41 0.5320(4) 0.6000(3) 0.4412(4) 0.0441(11) Uani d . 1 . .
    C C42 0.4036(4) 0.5452(3) 0.3899(3) 0.0417(11) Uani d . 1 . .
    C C43 0.3480(5) 0.5727(4) 0.4316(4) 0.0569(13) Uani d . 1 . .
    H H43 0.3898 0.6275 0.4960 0.068 Uiso calc R 1 . .
    C C44 0.2272(5) 0.5173(5) 0.3759(5) 0.0681(16) Uani d . 1 . .
    H H44 0.1867 0.5358 0.4015 0.082 Uiso calc R 1 . .
    C C45 0.1691(5) 0.4352(4) 0.2830(5) 0.0627(15) Uani d . 1 . .
    H H45 0.0886 0.3955 0.2457 0.075 Uiso calc R 1 . .
    C C46 0.2306(4) 0.4124(4) 0.2458(4) 0.0506(12) Uani d . 1 . .
    H H46 0.1902 0.3567 0.1824 0.061 Uiso calc R 1 . .
    C C47 0.2668(5) 0.2356(4) 0.1058(5) 0.0598(14) Uani d . 1 . .
    H H47 0.2849 0.2271 0.1678 0.072 Uiso calc R 1 . .
    C C48 0.1841(5) 0.1508(4) 0.0136(6) 0.0715(17) Uani d . 1 . .
    H H48 0.1474 0.0861 0.0126 0.086 Uiso calc R 1 . .
    C C49 0.1574(5) 0.1646(5) -0.0771(6) 0.082(2) Uani d . 1 . .
    H H49 0.1013 0.1087 -0.1408 0.098 Uiso calc R 1 . .
    C C50 0.2138(5) 0.2621(5) -0.0742(4) 0.0706(17) Uani d . 1 . .
    H H50 0.1966 0.2717 -0.1356 0.085 Uiso calc R 1 . .
    C C51 0.2964(4) 0.3448(4) 0.0223(4) 0.0499(12) Uani d . 1 . .
    C C52 0.3624(4) 0.4512(4) 0.0340(4) 0.0481(12) Uani d . 1 . .
    C C29 0.8130(5) 0.2930(4) 0.4069(5) 0.0606(14) Uani d . 1 . .
    H H29 0.8261 0.2514 0.4414 0.073 Uiso calc R 1 . .
    C C53 0.3479(5) 0.4781(5) -0.0497(4) 0.0609(14) Uani d . 1 . .
    H H53 0.2921 0.4294 -0.1177 0.073 Uiso calc R 1 . .
    C C54 0.4170(6) 0.5774(5) -0.0305(5) 0.0700(17) Uani d . 1 . .
    H H54 0.4096 0.5968 -0.0856 0.084 Uiso calc R 1 . .
    C C55 0.4974(5) 0.6486(5) 0.0704(5) 0.0643(15) Uani d . 1 . .
    H H55 0.5449 0.7165 0.0847 0.077 Uiso calc R 1 . .
    C C56 0.5062(5) 0.6173(4) 0.1499(4) 0.0533(13) Uani d . 1 . .
    H H56 0.5604 0.6655 0.2183 0.064 Uiso calc R 1 . .
    Cu Cu2 0.44994(5) 0.45165(4) 0.24535(4) 0.04330(16) Uani d . 1 . .
    Cu Cu1 0.53604(5) 0.04754(4) 0.76873(5) 0.04622(17) Uani d . 1 . .
    I I1 0.04839(6) 0.20792(5) 0.62512(4) 0.1112(2) Uani d . 1 . .
    I I2 0.98058(3) 0.14574(3) 0.13668(3) 0.07583(16) Uani d . 1 . .
    N N1 0.4398(3) 0.5204(3) 0.1327(3) 0.0449(9) Uani d . 1 . .
    N N2 0.3228(3) 0.3298(3) 0.1110(3) 0.0483(10) Uani d . 1 . .
    N N3 0.3964(4) 0.0430(3) 0.7649(3) 0.0544(11) Uani d . 1 . .
    N N4 0.4981(3) -0.0577(3) 0.8433(3) 0.0498(10) Uani d . 1 . .
    N N5 0.4459(3) -0.0467(3) 0.6130(3) 0.0440(9) Uani d . 1 . .
    N N6 0.6613(3) 0.0313(3) 0.7616(3) 0.0479(10) Uani d . 1 . .
    N N7 0.3464(3) 0.4665(3) 0.2964(3) 0.0416(9) Uani d . 1 . .
    N N8 0.5707(3) 0.5723(3) 0.3818(3) 0.0478(10) Uani d . 1 . .
    O O1 0.6478(3) 0.1823(3) 0.8889(3) 0.0568(9) Uani d . 1 . .
    O O2 0.6079(3) 0.2405(3) 0.7651(3) 0.0674(10) Uani d . 1 . .
    O O3 0.5675(3) 0.4192(3) 0.2437(3) 0.0522(8) Uani d . 1 . .
    O O4 0.5122(3) 0.3137(3) 0.3162(3) 0.0597(9) Uani d . 1 . .
    O O1W 0.8745(9) 0.9386(6) 0.5468(7) 0.201(4) Uani d D 1 . .
    H H2W 0.9082 1.0013 0.5663 0.301 Uiso d RD 1 . .
    H H1W 0.8900 0.9191 0.5042 0.301 Uiso d RD 1 . .
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 N4 . 1.322(6) ?
    C1 C2 . 1.384(8) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.357(9) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.372(9) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.387(8) ?
    C4 H4 . 0.9300 ?
    C5 N4 . 1.341(6) ?
    C5 C6 . 1.480(8) ?
    C6 N3 . 1.340(7) ?
    C6 C7 . 1.377(8) ?
    C7 C8 . 1.377(11) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.348(11) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.395(9) ?
    C9 H9 . 0.9300 ?
    C10 N3 . 1.344(7) ?
    C10 H10 . 0.9300 ?
    C11 N5 . 1.346(6) ?
    C11 C12 . 1.369(7) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.380(8) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.364(8) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.380(7) ?
    C14 H14 . 0.9300 ?
    C15 N5 . 1.357(6) ?
    C15 C16 . 1.476(7) ?
    C16 N6 . 1.345(6) ?
    C16 C17 . 1.384(7) ?
    C17 C18 . 1.375(8) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.382(9) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.372(8) ?
    C19 H19 . 0.9300 ?
    C20 N6 . 1.344(6) ?
    C20 H20 . 0.9300 ?
    C21 O2 . 1.233(6) ?
    C21 O1 . 1.284(6) ?
    C21 C22 . 1.490(7) ?
    C22 C23 . 1.373(7) ?
    C22 C27 . 1.381(7) ?
    C23 C24 . 1.380(8) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.373(9) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.369(8) ?
    C25 C28 . 1.492(8) ?
    C26 C27 . 1.381(8) ?
    C26 H26 . 0.9300 ?
    C27 H27 . 0.9300 ?
    C28 H28A . 0.9600 ?
    C28 H28B . 0.9600 ?
    C28 H28C . 0.9600 ?
    C36 C30 . 1.506(8) ?
    C36 H36A . 0.9600 ?
    C36 H36B . 0.9600 ?
    C36 H36C . 0.9600 ?
    C30 C31 . 1.367(8) ?
    C30 C29 . 1.379(8) ?
    C31 C32 . 1.385(8) ?
    C31 H31 . 0.9300 ?
    C32 C33 . 1.385(7) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.384(7) ?
    C33 C35 . 1.489(6) ?
    C34 C29 . 1.372(7) ?
    C34 H34 . 0.9300 ?
    C35 O4 . 1.243(6) ?
    C35 O3 . 1.289(6) ?
    C37 N8 . 1.342(6) ?
    C37 C38 . 1.370(8) ?
    C37 H37 . 0.9300 ?
    C38 C39 . 1.358(9) ?
    C38 H38 . 0.9300 ?
    C39 C40 . 1.377(8) ?
    C39 H39 . 0.9300 ?
    C40 C41 . 1.384(7) ?
    C40 H40 . 0.9300 ?
    C41 N8 . 1.344(6) ?
    C41 C42 . 1.487(6) ?
    C42 N7 . 1.351(6) ?
    C42 C43 . 1.358(7) ?
    C43 C44 . 1.393(8) ?
    C43 H43 . 0.9300 ?
    C44 C45 . 1.368(8) ?
    C44 H44 . 0.9300 ?
    C45 C46 . 1.360(7) ?
    C45 H45 . 0.9300 ?
    C46 N7 . 1.338(6) ?
    C46 H46 . 0.9300 ?
    C47 N2 . 1.336(7) ?
    C47 C48 . 1.371(8) ?
    C47 H47 . 0.9300 ?
    C48 C49 . 1.370(10) ?
    C48 H48 . 0.9300 ?
    C49 C50 . 1.394(9) ?
    C49 H49 . 0.9300 ?
    C50 C51 . 1.393(7) ?
    C50 H50 . 0.9300 ?
    C51 N2 . 1.349(6) ?
    C51 C52 . 1.484(7) ?
    C52 N1 . 1.339(6) ?
    C52 C53 . 1.387(7) ?
    C29 H29 . 0.9300 ?
    C53 C54 . 1.366(8) ?
    C53 H53 . 0.9300 ?
    C54 C55 . 1.372(8) ?
    C54 H54 . 0.9300 ?
    C55 C56 . 1.375(7) ?
    C55 H55 . 0.9300 ?
    C56 N1 . 1.336(6) ?
    C56 H56 . 0.9300 ?
    Cu1 O1 . 1.976(4) y
    Cu1 O2 . 2.769(4) y
    Cu1 N6 . 1.987(4) y
    Cu1 N3 . 2.000(4) y
    Cu1 N5 . 2.060(4) y
    Cu1 N4 . 2.192(4) y
    Cu2 O3 . 1.974(3) y
    Cu2 O4 . 2.832(3) y
    Cu2 N8 . 1.997(4) y
    Cu2 N2 . 2.001(4) y
    Cu2 N7 . 2.038(4) y
    Cu2 N1 . 2.181(4) y
    O1W H2W . 0.8200 ?
    O1W H1W . 0.8200 ?
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
    N4 C1 C2 . . 122.5(5) ?
    N4 C1 H1 . . 118.7 ?
    C2 C1 H1 . . 118.7 ?
    C3 C2 C1 . . 118.7(6) ?
    C3 C2 H2 . . 120.6 ?
    C1 C2 H2 . . 120.6 ?
    C2 C3 C4 . . 119.3(6) ?
    C2 C3 H3 . . 120.3 ?
    C4 C3 H3 . . 120.3 ?
    C3 C4 C5 . . 119.5(6) ?
    C3 C4 H4 . . 120.2 ?
    C5 C4 H4 . . 120.2 ?
    N4 C5 C4 . . 120.7(5) ?
    N4 C5 C6 . . 115.5(4) ?
    C4 C5 C6 . . 123.8(5) ?
    N3 C6 C7 . . 121.3(6) ?
    N3 C6 C5 . . 116.0(4) ?
    C7 C6 C5 . . 122.8(6) ?
    C6 C7 C8 . . 118.7(7) ?
    C6 C7 H7 . . 120.7 ?
    C8 C7 H7 . . 120.7 ?
    C9 C8 C7 . . 120.6(7) ?
    C9 C8 H8 . . 119.7 ?
    C7 C8 H8 . . 119.7 ?
    C8 C9 C10 . . 118.8(7) ?
    C8 C9 H9 . . 120.6 ?
    C10 C9 H9 . . 120.6 ?
    N3 C10 C9 . . 120.8(7) ?
    N3 C10 H10 . . 119.6 ?
    C9 C10 H10 . . 119.6 ?
    N5 C11 C12 . . 122.4(5) ?
    N5 C11 H11 . . 118.8 ?
    C12 C11 H11 . . 118.8 ?
    C11 C12 C13 . . 118.8(5) ?
    C11 C12 H12 . . 120.6 ?
    C13 C12 H12 . . 120.6 ?
    C14 C13 C12 . . 119.5(5) ?
    C14 C13 H13 . . 120.3 ?
    C12 C13 H13 . . 120.3 ?
    C13 C14 C15 . . 119.7(5) ?
    C13 C14 H14 . . 120.1 ?
    C15 C14 H14 . . 120.1 ?
    N5 C15 C14 . . 121.0(5) ?
    N5 C15 C16 . . 114.4(4) ?
    C14 C15 C16 . . 124.6(5) ?
    N6 C16 C17 . . 120.4(5) ?
    N6 C16 C15 . . 115.3(4) ?
    C17 C16 C15 . . 124.3(5) ?
    C18 C17 C16 . . 120.1(6) ?
    C18 C17 H17 . . 119.9 ?
    C16 C17 H17 . . 119.9 ?
    C17 C18 C19 . . 118.7(6) ?
    C17 C18 H18 . . 120.7 ?
    C19 C18 H18 . . 120.7 ?
    C20 C19 C18 . . 119.3(6) ?
    C20 C19 H19 . . 120.4 ?
    C18 C19 H19 . . 120.4 ?
    N6 C20 C19 . . 121.7(5) ?
    N6 C20 H20 . . 119.1 ?
    C19 C20 H20 . . 119.1 ?
    O2 C21 O1 . . 123.2(5) ?
    O2 C21 C22 . . 120.5(5) ?
    O1 C21 C22 . . 116.3(5) ?
    C23 C22 C27 . . 117.5(5) ?
    C23 C22 C21 . . 122.2(5) ?
    C27 C22 C21 . . 120.3(5) ?
    C22 C23 C24 . . 120.7(6) ?
    C22 C23 H23 . . 119.7 ?
    C24 C23 H23 . . 119.7 ?
    C25 C24 C23 . . 122.3(6) ?
    C25 C24 H24 . . 118.9 ?
    C23 C24 H24 . . 118.9 ?
    C26 C25 C24 . . 116.8(5) ?
    C26 C25 C28 . . 121.7(6) ?
    C24 C25 C28 . . 121.6(6) ?
    C25 C26 C27 . . 121.7(6) ?
    C25 C26 H26 . . 119.1 ?
    C27 C26 H26 . . 119.1 ?
    C26 C27 C22 . . 121.0(5) ?
    C26 C27 H27 . . 119.5 ?
    C22 C27 H27 . . 119.5 ?
    C25 C28 H28A . . 109.5 ?
    C25 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C25 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C30 C36 H36A . . 109.5 ?
    C30 C36 H36B . . 109.5 ?
    H36A C36 H36B . . 109.5 ?
    C30 C36 H36C . . 109.5 ?
    H36A C36 H36C . . 109.5 ?
    H36B C36 H36C . . 109.5 ?
    C31 C30 C29 . . 116.7(5) ?
    C31 C30 C36 . . 122.4(6) ?
    C29 C30 C36 . . 120.9(6) ?
    C30 C31 C32 . . 123.3(6) ?
    C30 C31 H31 . . 118.4 ?
    C32 C31 H31 . . 118.4 ?
    C33 C32 C31 . . 119.1(5) ?
    C33 C32 H32 . . 120.5 ?
    C31 C32 H32 . . 120.5 ?
    C34 C33 C32 . . 118.3(5) ?
    C34 C33 C35 . . 121.2(4) ?
    C32 C33 C35 . . 120.5(5) ?
    C29 C34 C33 . . 121.1(5) ?
    C29 C34 H34 . . 119.5 ?
    C33 C34 H34 . . 119.5 ?
    O4 C35 O3 . . 123.7(4) ?
    O4 C35 C33 . . 120.0(4) ?
    O3 C35 C33 . . 116.3(4) ?
    N8 C37 C38 . . 122.2(6) ?
    N8 C37 H37 . . 118.9 ?
    C38 C37 H37 . . 118.9 ?
    C39 C38 C37 . . 119.2(5) ?
    C39 C38 H38 . . 120.4 ?
    C37 C38 H38 . . 120.4 ?
    C38 C39 C40 . . 119.8(5) ?
    C38 C39 H39 . . 120.1 ?
    C40 C39 H39 . . 120.1 ?
    C39 C40 C41 . . 118.5(5) ?
    C39 C40 H40 . . 120.7 ?
    C41 C40 H40 . . 120.7 ?
    N8 C41 C40 . . 121.6(5) ?
    N8 C41 C42 . . 115.0(4) ?
    C40 C41 C42 . . 123.5(5) ?
    N7 C42 C43 . . 122.7(4) ?
    N7 C42 C41 . . 113.9(4) ?
    C43 C42 C41 . . 123.4(4) ?
    C42 C43 C44 . . 118.7(5) ?
    C42 C43 H43 . . 120.7 ?
    C44 C43 H43 . . 120.7 ?
    C45 C44 C43 . . 118.8(5) ?
    C45 C44 H44 . . 120.6 ?
    C43 C44 H44 . . 120.6 ?
    C46 C45 C44 . . 119.2(5) ?
    C46 C45 H45 . . 120.4 ?
    C44 C45 H45 . . 120.4 ?
    N7 C46 C45 . . 123.0(5) ?
    N7 C46 H46 . . 118.5 ?
    C45 C46 H46 . . 118.5 ?
    N2 C47 C48 . . 123.2(6) ?
    N2 C47 H47 . . 118.4 ?
    C48 C47 H47 . . 118.4 ?
    C49 C48 C47 . . 117.8(6) ?
    C49 C48 H48 . . 121.1 ?
    C47 C48 H48 . . 121.1 ?
    C48 C49 C50 . . 120.3(6) ?
    C48 C49 H49 . . 119.8 ?
    C50 C49 H49 . . 119.8 ?
    C51 C50 C49 . . 118.7(6) ?
    C51 C50 H50 . . 120.6 ?
    C49 C50 H50 . . 120.6 ?
    N2 C51 C50 . . 120.2(5) ?
    N2 C51 C52 . . 116.7(4) ?
    C50 C51 C52 . . 123.0(5) ?
    N1 C52 C53 . . 121.9(5) ?
    N1 C52 C51 . . 114.6(4) ?
    C53 C52 C51 . . 123.5(5) ?
    C34 C29 C30 . . 121.6(5) ?
    C34 C29 H29 . . 119.2 ?
    C30 C29 H29 . . 119.2 ?
    C54 C53 C52 . . 118.8(5) ?
    C54 C53 H53 . . 120.6 ?
    C52 C53 H53 . . 120.6 ?
    C53 C54 C55 . . 119.7(5) ?
    C53 C54 H54 . . 120.1 ?
    C55 C54 H54 . . 120.1 ?
    C54 C55 C56 . . 118.6(6) ?
    C54 C55 H55 . . 120.7 ?
    C56 C55 H55 . . 120.7 ?
    N1 C56 C55 . . 122.6(5) ?
    N1 C56 H56 . . 118.7 ?
    C55 C56 H56 . . 118.7 ?
    O1 Cu1 O2 . . 52.46(16) ?
    O1 Cu1 N6 . . 92.58(16) ?
    O1 Cu1 N3 . . 94.78(16) ?
    O2 Cu1 N6 . . 96.13(16) ?
    O2 Cu1 N3 . . 90.52(16) ?
    N6 Cu1 N3 . . 172.15(16) ?
    O1 Cu1 N5 . . 152.67(15) ?
    O2 Cu1 N5 . . 101.75(16) ?
    N6 Cu1 N5 . . 80.38(16) ?
    N3 Cu1 N5 . . 94.23(16) ?
    O1 Cu1 N4 . . 102.51(15) ?
    O2 Cu1 N4 . . 152.05(16) ?
    N6 Cu1 N4 . . 97.40(16) ?
    N3 Cu1 N4 . . 78.34(17) ?
    N5 Cu1 N4 . . 104.56(15) ?
    O3 Cu2 O4 . . 51.67(15) ?
    O3 Cu2 N8 . . 90.84(15) ?
    O3 Cu2 N2 . . 91.78(15) ?
    O4 Cu2 N8 . . 93.70(15) ?
    O4 Cu2 N2 . . 86.63(15) ?
    N8 Cu2 N2 . . 176.92(16) ?
    O3 Cu2 N7 . . 156.24(15) ?
    O4 Cu2 N7 . . 106.46(15) ?
    N8 Cu2 N7 . . 80.59(16) ?
    N2 Cu2 N7 . . 96.37(16) ?
    O3 Cu2 N1 . . 94.97(14) ?
    O4 Cu2 N1 . . 143.21(15) ?
    N8 Cu2 N1 . . 102.89(16) ?
    N2 Cu2 N1 . . 78.49(16) ?
    N7 Cu2 N1 . . 108.50(14) ?
    C56 N1 C52 . . 118.4(4) ?
    C56 N1 Cu2 . . 128.6(3) ?
    C52 N1 Cu2 . . 112.8(3) ?
    C47 N2 C51 . . 119.7(4) ?
    C47 N2 Cu2 . . 123.0(4) ?
    C51 N2 Cu2 . . 117.3(3) ?
    C6 N3 C10 . . 119.8(5) ?
    C6 N3 Cu1 . . 117.7(3) ?
    C10 N3 Cu1 . . 122.0(4) ?
    C1 N4 C5 . . 119.2(5) ?
    C1 N4 Cu1 . . 129.0(3) ?
    C5 N4 Cu1 . . 111.7(3) ?
    C11 N5 C15 . . 118.6(4) ?
    C11 N5 Cu1 . . 127.7(3) ?
    C15 N5 Cu1 . . 113.7(3) ?
    C20 N6 C16 . . 119.8(4) ?
    C20 N6 Cu1 . . 124.0(4) ?
    C16 N6 Cu1 . . 116.1(3) ?
    C46 N7 C42 . . 117.5(4) ?
    C46 N7 Cu2 . . 127.8(3) ?
    C42 N7 Cu2 . . 114.5(3) ?
    C37 N8 C41 . . 118.6(4) ?
    C37 N8 Cu2 . . 125.8(4) ?
    C41 N8 Cu2 . . 115.5(3) ?
    C21 O1 Cu1 . . 110.0(3) ?
    C35 O3 Cu2 . . 111.0(3) ?
    H2W O1W H1W . . 103.5 ?
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
    O1W H1W I1 2_666 0.82 3.15 3.935(8) 161 y
    O1W H2W I1 1_665 0.82 2.76 3.568(8) 170 y
data_global
_journal_date_recd_electronic     2008-07-19
_journal_date_accepted     2008-07-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      9
_journal_page_first     m1111
_journal_page_last     m1112
_journal_paper_category     QM
_journal_coeditor_code     HY2148
_publ_contact_author_name     'Guo-Hua Deng'
_publ_contact_author_address
;
College of Chemistry
South China University of Technology
Guangzhou 510640
People's Republic of China
;
_publ_contact_author_email     ghdeng@126.com
_publ_contact_author_fax     '86 020 85296244'
_publ_contact_author_phone     '86 020 87113637'
_publ_section_title
;\
Bis(2,2'-bipyridine-κ²N,N')(4-methylbenzoato-κ²O,\
O')copper(II) iodide hemihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Chuan-Mei Tang' .
;
College of Chemistry
South China University of Technology
Guangzhou 510640
People's Republic of China
;
    'Guo-Hua Deng' .
;
College of Chemistry
South China University of Technology
Guangzhou 510640
People's Republic of China
;
