##############################################################################
###                                                                        ###
###        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/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-07-06
_journal_date_accepted     2007-07-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      8
_journal_page_first     m2200
_journal_page_last     m2200
_journal_paper_category     QM
_journal_coeditor_code     CF2124
_publ_contact_author_name     'Dr. Banglin Chen'
_publ_contact_author_address
;
Chen, Banglin
Department of Chemistry
The University of Texas-Pan American
Edinburg,TX 78539-2999
USA
;
_publ_contact_author_email     banglin@utpa.edu
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
catena-Poly[[(μ-4,4'-bipyridine-κ²N:N')\
bis[aqua(dimethylformamide-κO)copper(II)]]-di-μ-terephthalato-\
κ⁴O¹:O⁴]
;
loop_
    _publ_author_name
    _publ_author_address
    'Xu, Ji-Yang'
;
Department of Biochemistry
China Pharmaceutical University
Nanjing 210009
People's Republic of China
;
    'Chen, Bang-Lin'
;
Department of Chemistry
The University of Texas -- Pan American
Edinburg
TX 78539-2999
USA
;
    'Ng, Seik Weng'
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[(μ-4,4'-bipyridine-κ²N:N')bis[aqua(dimethylformamide-\
\kO)copper(II)]]-di-μ-terephthalato-κ⁴O¹:O⁴]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C32 H34 Cu2 N4 O12'
_chemical_formula_sum     'C32 H34 Cu2 N4 O12'
_chemical_formula_iupac     '[Cu2 (C8 H4 O4)2 (C10 H8 N2) (C3 H7 N O)2 (H2 O)2]'
_chemical_formula_weight     793.71
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.8424(2)
_cell_length_b     14.3465(3)
_cell_length_c     11.1929(2)
_cell_angle_alpha     90.00
_cell_angle_beta     108.7410(10)
_cell_angle_gamma     90.00
_cell_volume     1648.75(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4717
_cell_measurement_theta_min     2.4
_cell_measurement_theta_max     27.3
_cell_measurement_temperature     173(2)
_exptl_crystal_description     Prism
_exptl_crystal_colour     Blue
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.03
_exptl_crystal_size_min     0.02
_exptl_crystal_density_diffrn     1.599
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     816
_exptl_absorpt_coefficient_mu     1.361
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.813
_exptl_absorpt_correction_T_max     0.973
_diffrn_ambient_temperature     173(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 X8 APEXII'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     21007
_diffrn_reflns_av_R_equivalents     0.0429
_diffrn_reflns_av_sigmaI/netI     0.0474
_diffrn_reflns_theta_min     2.30
_diffrn_reflns_theta_max     29.43
_diffrn_reflns_theta_full     29.14
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     4415
_reflns_number_gt     3131
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0598
_refine_ls_R_factor_gt     0.0333
_refine_ls_wR_factor_gt     0.0800
_refine_ls_wR_factor_ref     0.0863
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_restrained_S_all     1.044
_refine_ls_number_reflns     4415
_refine_ls_number_parameters     236
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0236P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.466
_refine_diff_density_min     -0.453
_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     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'X-SEED (Barbour, 2001)'
_computing_publication_material     'publCIF (Westrip, 2007)'
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
    Cu Cu1 0.53837(2) 0.371184(17) 0.64815(2) 0.01513(8) Uani d . 1 . .
    O O1 0.35686(13) 0.37764(9) 0.64009(13) 0.0196(3) Uani d . 1 . .
    O O2 0.27817(13) 0.40992(10) 0.43389(12) 0.0198(3) Uani d . 1 . .
    O O3 -0.35170(13) 0.37559(10) 0.45053(13) 0.0222(3) Uani d . 1 . .
    O O4 -0.27850(13) 0.36803(9) 0.66048(13) 0.0192(3) Uani d . 1 . .
    O O5 0.59539(14) 0.34997(10) 0.86385(13) 0.0250(3) Uani d . 1 . .
    O O1w 0.55072(14) 0.50852(10) 0.65718(13) 0.0183(3) Uani d D 1 . .
    H H1w1 0.6064(19) 0.5313(18) 0.629(2) 0.050(9) Uiso d D 1 . .
    H H1w2 0.4812(15) 0.5389(15) 0.625(2) 0.037(7) Uiso d D 1 . .
    N N1 0.52007(16) 0.23600(12) 0.59914(15) 0.0169(4) Uani d . 1 . .
    N N2 0.5139(2) 0.37178(13) 1.02550(16) 0.0292(4) Uani d . 1 . .
    C C1 0.6080(2) 0.17317(15) 0.66171(18) 0.0218(5) Uani d . 1 . .
    H H1 0.6770 0.1931 0.7336 0.026 Uiso calc R 1 . .
    C C2 0.6031(2) 0.08068(15) 0.62679(18) 0.0227(5) Uani d . 1 . .
    H H2 0.6676 0.0384 0.6747 0.027 Uiso calc R 1 . .
    C C3 0.50411(19) 0.04921(14) 0.52162(17) 0.0165(4) Uani d . 1 . .
    C C4 0.4123(2) 0.11503(14) 0.45831(19) 0.0232(5) Uani d . 1 . .
    H H4 0.3416 0.0972 0.3866 0.028 Uiso calc R 1 . .
    C C5 0.4237(2) 0.20588(15) 0.49936(19) 0.0239(5) Uani d . 1 . .
    H H5 0.3596 0.2494 0.4543 0.029 Uiso calc R 1 . .
    C C6 0.26399(19) 0.39180(13) 0.53743(18) 0.0164(4) Uani d . 1 . .
    C C7 0.12944(18) 0.38330(13) 0.54406(18) 0.0158(4) Uani d . 1 . .
    C C8 0.02418(19) 0.39287(14) 0.43468(18) 0.0188(4) Uani d . 1 . .
    H H8 0.0387 0.4034 0.3565 0.023 Uiso calc R 1 . .
    C C9 -0.10098(19) 0.38726(14) 0.43854(18) 0.0196(4) Uani d . 1 . .
    H H9 -0.1722 0.3932 0.3628 0.024 Uiso calc R 1 . .
    C C10 -0.12433(19) 0.37297(13) 0.55176(18) 0.0164(4) Uani d . 1 . .
    C C11 -0.0189(2) 0.36227(15) 0.66153(19) 0.0238(5) Uani d . 1 . .
    H H11 -0.0335 0.3517 0.7397 0.029 Uiso calc R 1 . .
    C C12 0.1059(2) 0.36693(15) 0.65759(19) 0.0231(5) Uani d . 1 . .
    H H12 0.1771 0.3589 0.7330 0.028 Uiso calc R 1 . .
    C C13 -0.26200(19) 0.37214(13) 0.55229(19) 0.0173(4) Uani d . 1 . .
    C C14 0.5048(2) 0.35112(15) 0.90772(19) 0.0236(5) Uani d . 1 . .
    H H14 0.4208 0.3358 0.8520 0.028 Uiso calc R 1 . .
    C C15 0.4001(3) 0.37555(17) 1.0660(2) 0.0390(6) Uani d . 1 . .
    H H15A 0.3244 0.3522 0.9984 0.058 Uiso calc R 1 . .
    H H15B 0.3844 0.4401 1.0856 0.058 Uiso calc R 1 . .
    H H15C 0.4145 0.3368 1.1414 0.058 Uiso calc R 1 . .
    C C16 0.6383(3) 0.3923(2) 1.1183(2) 0.0481(7) Uani d . 1 . .
    H H16A 0.7072 0.3867 1.0796 0.072 Uiso calc R 1 . .
    H H16B 0.6548 0.3483 1.1887 0.072 Uiso calc R 1 . .
    H H16C 0.6373 0.4560 1.1497 0.072 Uiso calc R 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
    Cu1 O1 . 1.9430(10)
                      yes
    Cu1 O4 1_655 1.9460(10)
                          yes
    Cu1 O5 . 2.3120(10)
                      yes
    Cu1 O1w . 1.975(2) yes
    Cu1 N1 . 2.008(2) yes
    O1 C6 . 1.277(2) ?
    O2 C6 . 1.245(2) ?
    O3 C13 . 1.238(2) ?
    O4 C13 . 1.281(2) ?
    O4 Cu1 1_455 1.9462(14) ?
    O5 C14 . 1.231(3) ?
    O1w H1w1 . 0.830(10)
                       ?
    O1w H1w2 . 0.840(10)
                       ?
    N1 C5 . 1.333(3) ?
    N1 C1 . 1.335(3) ?
    N2 C14 . 1.324(3) ?
    N2 C16 . 1.444(3) ?
    N2 C15 . 1.445(3) ?
    C1 C2 . 1.379(3) ?
    C1 H1 . 0.950 ?
    C2 C3 . 1.389(3) ?
    C2 H2 . 0.950 ?
    C3 C4 . 1.390(3) ?
    C3 C3 3_656 1.486(4) ?
    C4 C5 . 1.374(3) ?
    C4 H4 . 0.950 ?
    C5 H5 . 0.950 ?
    C6 C7 . 1.489(3) ?
    C7 C8 . 1.387(3) ?
    C7 C12 . 1.394(3) ?
    C8 C9 . 1.374(3) ?
    C8 H8 . 0.950 ?
    C9 C10 . 1.385(3) ?
    C9 H9 . 0.950 ?
    C10 C11 . 1.392(3) ?
    C10 C13 . 1.495(3) ?
    C11 C12 . 1.369(3) ?
    C11 H11 . 0.950 ?
    C12 H12 . 0.950 ?
    C14 H14 . 0.950 ?
    C15 H15A . 0.980 ?
    C15 H15B . 0.980 ?
    C15 H15C . 0.980 ?
    C16 H16A . 0.980 ?
    C16 H16B . 0.980 ?
    C16 H16C . 0.980 ?
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 Cu1 O4 . 1_655 178.07(6) ?
    O1 Cu1 O1w . . 90.33(6) ?
    O4 Cu1 O1w 1_655 . 88.21(6) ?
    O1 Cu1 N1 . . 91.36(6) ?
    O4 Cu1 N1 1_655 . 90.34(6) ?
    O1w Cu1 N1 . . 167.58(6) ?
    O1 Cu1 O5 . . 88.96(6) ?
    O4 Cu1 O5 1_655 . 89.91(5) ?
    O1w Cu1 O5 . . 94.98(5) ?
    N1 Cu1 O5 . . 97.35(6) ?
    C6 O1 Cu1 . . 122.90(13) ?
    C13 O4 Cu1 . 1_455 112.40(12) ?
    C14 O5 Cu1 . . 115.77(13) ?
    Cu1 O1w H1w1 . . 114.6(19) ?
    Cu1 O1w H1w2 . . 117.2(17) ?
    H1w1 O1w H1w2 . . 107(3) ?
    C5 N1 C1 . . 117.13(18) ?
    C5 N1 Cu1 . . 121.62(14) ?
    C1 N1 Cu1 . . 121.18(14) ?
    C14 N2 C16 . . 121.0(2) ?
    C14 N2 C15 . . 121.5(2) ?
    C16 N2 C15 . . 117.4(2) ?
    N1 C1 C2 . . 123.03(18) ?
    N1 C1 H1 . . 118.5 ?
    C2 C1 H1 . . 118.5 ?
    C1 C2 C3 . . 120.10(19) ?
    C1 C2 H2 . . 120.0 ?
    C3 C2 H2 . . 120.0 ?
    C2 C3 C4 . . 116.30(19) ?
    C2 C3 C3 . 3_656 122.3(2) ?
    C4 C3 C3 . 3_656 121.4(2) ?
    C5 C4 C3 . . 120.08(18) ?
    C5 C4 H4 . . 120.0 ?
    C3 C4 H4 . . 120.0 ?
    N1 C5 C4 . . 123.35(19) ?
    N1 C5 H5 . . 118.3 ?
    C4 C5 H5 . . 118.3 ?
    O2 C6 O1 . . 124.98(18) ?
    O2 C6 C7 . . 118.66(17) ?
    O1 C6 C7 . . 116.35(17) ?
    C8 C7 C12 . . 118.79(18) ?
    C8 C7 C6 . . 119.31(17) ?
    C12 C7 C6 . . 121.90(17) ?
    C9 C8 C7 . . 120.50(18) ?
    C9 C8 H8 . . 119.8 ?
    C7 C8 H8 . . 119.8 ?
    C8 C9 C10 . . 120.69(18) ?
    C8 C9 H9 . . 119.7 ?
    C10 C9 H9 . . 119.7 ?
    C9 C10 C11 . . 118.94(18) ?
    C9 C10 C13 . . 118.77(17) ?
    C11 C10 C13 . . 122.27(18) ?
    C12 C11 C10 . . 120.41(19) ?
    C12 C11 H11 . . 119.8 ?
    C10 C11 H11 . . 119.8 ?
    C11 C12 C7 . . 120.65(19) ?
    C11 C12 H12 . . 119.7 ?
    C7 C12 H12 . . 119.7 ?
    O3 C13 O4 . . 124.35(18) ?
    O3 C13 C10 . . 119.09(18) ?
    O4 C13 C10 . . 116.56(17) ?
    O5 C14 N2 . . 125.9(2) ?
    O5 C14 H14 . . 117.0 ?
    N2 C14 H14 . . 117.0 ?
    N2 C15 H15A . . 109.5 ?
    N2 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    N2 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    N2 C16 H16A . . 109.5 ?
    N2 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    N2 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
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
    O1w Cu1 O1 C6 . . . . 83.52(14) ?
    N1 Cu1 O1 C6 . . . . -84.17(15) ?
    O5 Cu1 O1 C6 . . . . 178.50(14) ?
    O1 Cu1 O5 C14 . . . . -1.64(15) ?
    O4 Cu1 O5 C14 1_655 . . . 176.79(15) ?
    O1w Cu1 O5 C14 . . . . 88.60(15) ?
    N1 Cu1 O5 C14 . . . . -92.88(15) ?
    O1 Cu1 N1 C5 . . . . 50.14(17) ?
    O4 Cu1 N1 C5 1_655 . . . -130.78(17) ?
    O1w Cu1 N1 C5 . . . . -47.6(4) ?
    O5 Cu1 N1 C5 . . . . 139.27(16) ?
    O1 Cu1 N1 C1 . . . . -133.23(16) ?
    O4 Cu1 N1 C1 1_655 . . . 45.85(16) ?
    O1w Cu1 N1 C1 . . . . 129.0(3) ?
    O5 Cu1 N1 C1 . . . . -44.10(16) ?
    C5 N1 C1 C2 . . . . 0.6(3) ?
    Cu1 N1 C1 C2 . . . . -176.20(16) ?
    N1 C1 C2 C3 . . . . 0.5(3) ?
    C1 C2 C3 C4 . . . . -1.3(3) ?
    C1 C2 C3 C3 . . . 3_656 178.7(2) ?
    C2 C3 C4 C5 . . . . 1.1(3) ?
    C3 C3 C4 C5 3_656 . . . -178.9(2) ?
    C1 N1 C5 C4 . . . . -0.8(3) ?
    Cu1 N1 C5 C4 . . . . 175.95(16) ?
    C3 C4 C5 N1 . . . . 0.0(3) ?
    Cu1 O1 C6 O2 . . . . -5.7(3) ?
    Cu1 O1 C6 C7 . . . . 172.75(12) ?
    O2 C6 C7 C8 . . . . 2.0(3) ?
    O1 C6 C7 C8 . . . . -176.58(17) ?
    O2 C6 C7 C12 . . . . -177.32(19) ?
    O1 C6 C7 C12 . . . . 4.1(3) ?
    C12 C7 C8 C9 . . . . 0.7(3) ?
    C6 C7 C8 C9 . . . . -178.65(18) ?
    C7 C8 C9 C10 . . . . 0.7(3) ?
    C8 C9 C10 C11 . . . . -1.4(3) ?
    C8 C9 C10 C13 . . . . 176.95(18) ?
    C9 C10 C11 C12 . . . . 0.8(3) ?
    C13 C10 C11 C12 . . . . -177.54(19) ?
    C10 C11 C12 C7 . . . . 0.6(3) ?
    C8 C7 C12 C11 . . . . -1.3(3) ?
    C6 C7 C12 C11 . . . . 177.98(19) ?
    Cu1 O4 C13 O3 1_455 . . . -1.6(2) ?
    Cu1 O4 C13 C10 1_455 . . . 178.28(12) ?
    C9 C10 C13 O3 . . . . 6.6(3) ?
    C11 C10 C13 O3 . . . . -175.09(19) ?
    C9 C10 C13 O4 . . . . -173.25(17) ?
    C11 C10 C13 O4 . . . . 5.1(3) ?
    Cu1 O5 C14 N2 . . . . -155.75(18) ?
    C16 N2 C14 O5 . . . . -2.5(3) ?
    C15 N2 C14 O5 . . . . 176.9(2) ?
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 H1w1 O2 3_666 0.830(10)
                              1.830(10)
                                      2.658(2) 175(3) yes
    O1w H1w2 O3 3_566 0.840(10)
                              1.850(10)
                                      2.684(2) 168(3) yes
