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###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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
;
catena-Poly[[(2,2'-bipyridine)copper(II)]-μ-5-nitroisophthalato]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H11 Cu N3 O6'
_chemical_formula_sum     'C18 H11 Cu N3 O6'
_chemical_formula_iupac     '[Cu (C8 H3 N O6) (C10 H8 N2)]'
_chemical_formula_weight     428.84
_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     9.5529(11)
_cell_length_b     12.6089(14)
_cell_length_c     13.7463(16)
_cell_angle_alpha     90.00
_cell_angle_beta     95.238(2)
_cell_angle_gamma     90.00
_cell_volume     1648.8(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3556
_cell_measurement_theta_min     2.19
_cell_measurement_theta_max     27.98
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.13
_exptl_crystal_density_diffrn     1.728
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     868
_exptl_absorpt_coefficient_mu     1.370
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.6840
_exptl_absorpt_correction_T_max     0.8420
_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 APEX area-detector diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9984
_diffrn_reflns_av_R_equivalents     0.0239
_diffrn_reflns_av_sigmaI/netI     0.0312
_diffrn_reflns_theta_min     2.14
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.981
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     3713
_reflns_number_gt     3266
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0465
_refine_ls_R_factor_gt     0.0397
_refine_ls_wR_factor_gt     0.0931
_refine_ls_wR_factor_ref     0.0966
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_restrained_S_all     1.054
_refine_ls_number_reflns     3713
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0472P)²+0.9168P] 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     0.356
_refine_diff_density_min     -0.263
_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, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP (Bruker, 2002)'
_computing_publication_material     'SHELXL97'
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
    Cu1 0.63928(3) 0.49329(2) 0.439222(19) 0.02441(11) Uani d . 1 . . Cu
    O1 0.69814(19) 0.36958(18) 0.27940(14) 0.0496(5) Uani d . 1 . . O
    O2 0.54298(19) 0.49364(12) 0.31078(12) 0.0306(4) Uani d . 1 . . O
    O3 0.54050(18) 0.12488(13) -0.00557(11) 0.0316(4) Uani d . 1 . . O
    O4 0.4132(2) 0.20218(17) -0.13129(14) 0.0586(6) Uani d . 1 . . O
    O5 0.2053(2) 0.61591(18) 0.05076(16) 0.0626(7) Uani d . 1 . . O
    O6 0.1410(3) 0.5108(2) -0.06762(17) 0.0803(10) Uani d . 1 . . O
    N1 0.75910(19) 0.61592(15) 0.40514(13) 0.0255(4) Uani d . 1 . . N
    N2 0.7737(2) 0.49919(15) 0.56109(15) 0.0295(5) Uani d . 1 . . N
    N3 0.2168(3) 0.5340(2) 0.00489(16) 0.0424(6) Uani d . 1 . . N
    C1 0.7367(2) 0.67571(19) 0.32486(17) 0.0313(5) Uani d . 1 . . C
    H1 0.6605 0.6603 0.2801 0.038 Uiso calc R 1 . . H
    C2 0.8230(3) 0.7593(2) 0.3064(2) 0.0431(7) Uani d . 1 . . C
    H2 0.8053 0.8001 0.2502 0.052 Uiso calc R 1 . . H
    C3 0.9360(3) 0.7813(2) 0.3728(2) 0.0509(8) Uani d . 1 . . C
    H3 0.9970 0.8365 0.3612 0.061 Uiso calc R 1 . . H
    C4 0.9584(3) 0.7214(2) 0.4562(2) 0.0416(6) Uani d . 1 . . C
    H4 1.0334 0.7363 0.5022 0.050 Uiso calc R 1 . . H
    C5 0.8678(2) 0.63852(19) 0.47103(16) 0.0275(5) Uani d . 1 . . C
    C6 0.8790(2) 0.56972(19) 0.55786(16) 0.0279(5) Uani d . 1 . . C
    C7 0.9881(2) 0.5748(2) 0.63163(18) 0.0349(6) Uani d . 1 . . C
    H7 1.0607 0.6234 0.6282 0.042 Uiso calc R 1 . . H
    C8 0.9876(3) 0.5067(2) 0.70998(19) 0.0405(7) Uani d . 1 . . C
    H8 1.0615 0.5071 0.7590 0.049 Uiso calc R 1 . . H
    C9 0.8762(3) 0.4379(2) 0.71497(19) 0.0434(7) Uani d . 1 . . C
    H9 0.8723 0.3930 0.7683 0.052 Uiso calc R 1 . . H
    C10 0.7707(3) 0.4371(2) 0.63936(18) 0.0390(6) Uani d . 1 . . C
    H10 0.6948 0.3915 0.6432 0.047 Uiso calc R 1 . . H
    C11 0.5921(2) 0.42224(19) 0.25698(16) 0.0295(5) Uani d . 1 . . C
    C12 0.5083(2) 0.40583(18) 0.15967(16) 0.0265(5) Uani d . 1 . . C
    C13 0.4049(3) 0.47762(19) 0.12727(17) 0.0290(5) Uani d . 1 . . C
    H13 0.3879 0.5373 0.1641 0.035 Uiso calc R 1 . . H
    C14 0.3277(2) 0.4589(2) 0.03931(17) 0.0292(5) Uani d . 1 . . C
    C15 0.3491(2) 0.37116(19) -0.01775(16) 0.0289(5) Uani d . 1 . . C
    H15 0.2952 0.3609 -0.0768 0.035 Uiso calc R 1 . . H
    C16 0.4521(2) 0.29879(18) 0.01453(16) 0.0253(5) Uani d . 1 . . C
    C17 0.5311(2) 0.31728(18) 0.10303(16) 0.0274(5) Uani d . 1 . . C
    H17 0.6009 0.2692 0.1248 0.033 Uiso calc R 1 . . H
    C18 0.4699(3) 0.20208(19) -0.04856(17) 0.0306(5) Uani d . 1 . . C
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 O2 . 1.9149(17) yes
    Cu1 O3 4_566 1.9538(16) yes
    Cu1 N1 . 2.0046(19) yes
    Cu1 N2 . 2.017(2) yes
    O1 C11 . 1.227(3) ?
    O2 C11 . 1.281(3) ?
    O3 C18 . 1.296(3) ?
    O3 Cu1 4_565 1.9538(16) ?
    O4 C18 . 1.214(3) ?
    O5 N3 . 1.220(3) ?
    O6 N3 . 1.213(3) ?
    N1 C1 . 1.338(3) ?
    N1 C5 . 1.345(3) ?
    N2 C10 . 1.333(3) ?
    N2 C6 . 1.346(3) ?
    N3 C14 . 1.467(3) ?
    C1 C2 . 1.376(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.377(4) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.374(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.383(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.471(3) ?
    C6 C7 . 1.388(3) ?
    C7 C8 . 1.377(4) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.379(4) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.380(4) ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.509(3) ?
    C12 C13 . 1.383(3) ?
    C12 C17 . 1.390(3) ?
    C13 C14 . 1.378(3) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.382(3) ?
    C15 C16 . 1.385(3) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.392(3) ?
    C16 C18 . 1.515(3) ?
    C17 H17 . 0.9300 ?
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
    O2 Cu1 O3 . 4_566 98.71(7) yes
    O2 Cu1 N1 . . 91.11(7) yes
    O3 Cu1 N1 4_566 . 170.18(7) yes
    O2 Cu1 N2 . . 168.97(8) yes
    O3 Cu1 N2 4_566 . 89.94(7) yes
    N1 Cu1 N2 . . 80.32(8) yes
    C11 O2 Cu1 . . 111.11(15) ?
    C18 O3 Cu1 . 4_565 130.20(15) ?
    C1 N1 C5 . . 119.5(2) ?
    C1 N1 Cu1 . . 125.16(15) ?
    C5 N1 Cu1 . . 115.37(15) ?
    C10 N2 C6 . . 119.1(2) ?
    C10 N2 Cu1 . . 126.14(18) ?
    C6 N2 Cu1 . . 114.70(16) ?
    O6 N3 O5 . . 123.6(2) ?
    O6 N3 C14 . . 117.9(2) ?
    O5 N3 C14 . . 118.5(2) ?
    N1 C1 C2 . . 122.1(2) ?
    N1 C1 H1 . . 119.0 ?
    C2 C1 H1 . . 119.0 ?
    C1 C2 C3 . . 118.6(3) ?
    C1 C2 H2 . . 120.7 ?
    C3 C2 H2 . . 120.7 ?
    C4 C3 C2 . . 119.7(3) ?
    C4 C3 H3 . . 120.1 ?
    C2 C3 H3 . . 120.1 ?
    C3 C4 C5 . . 119.1(2) ?
    C3 C4 H4 . . 120.4 ?
    C5 C4 H4 . . 120.4 ?
    N1 C5 C4 . . 121.1(2) ?
    N1 C5 C6 . . 114.5(2) ?
    C4 C5 C6 . . 124.4(2) ?
    N2 C6 C7 . . 121.3(2) ?
    N2 C6 C5 . . 114.67(19) ?
    C7 C6 C5 . . 124.0(2) ?
    C8 C7 C6 . . 119.1(2) ?
    C8 C7 H7 . . 120.4 ?
    C6 C7 H7 . . 120.4 ?
    C7 C8 C9 . . 119.2(2) ?
    C7 C8 H8 . . 120.4 ?
    C9 C8 H8 . . 120.4 ?
    C8 C9 C10 . . 118.8(3) ?
    C8 C9 H9 . . 120.6 ?
    C10 C9 H9 . . 120.6 ?
    N2 C10 C9 . . 122.3(3) ?
    N2 C10 H10 . . 118.8 ?
    C9 C10 H10 . . 118.8 ?
    O1 C11 O2 . . 125.0(2) ?
    O1 C11 C12 . . 120.5(2) ?
    O2 C11 C12 . . 114.5(2) ?
    C13 C12 C17 . . 119.3(2) ?
    C13 C12 C11 . . 120.1(2) ?
    C17 C12 C11 . . 120.6(2) ?
    C14 C13 C12 . . 118.7(2) ?
    C14 C13 H13 . . 120.7 ?
    C12 C13 H13 . . 120.7 ?
    C13 C14 C15 . . 122.7(2) ?
    C13 C14 N3 . . 119.0(2) ?
    C15 C14 N3 . . 118.3(2) ?
    C14 C15 C16 . . 118.9(2) ?
    C14 C15 H15 . . 120.6 ?
    C16 C15 H15 . . 120.6 ?
    C15 C16 C17 . . 118.9(2) ?
    C15 C16 C18 . . 117.43(19) ?
    C17 C16 C18 . . 123.7(2) ?
    C12 C17 C16 . . 121.6(2) ?
    C12 C17 H17 . . 119.2 ?
    C16 C17 H17 . . 119.2 ?
    O4 C18 O3 . . 126.7(2) ?
    O4 C18 C16 . . 118.1(2) ?
    O3 C18 C16 . . 115.13(19) ?
data_global
_journal_date_recd_electronic     2004-12-06
_journal_date_accepted     2004-12-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      1
_journal_page_first     m158
_journal_page_last     m159
_journal_paper_category     EM
_publ_contact_author_name     'Hong-Ping, Xiao'
_publ_contact_author_address
;
 School of Chemistry and Materials Science
 Wenzhou Normal College
 Zhejiang Wenzhou, 325027
 People's Republic of China
;
_publ_contact_author_email     hp_xiao@wznc.zj.cn
_publ_contact_author_fax     '86-577-88373113'
_publ_contact_author_phone     '86-577-88373111'
_publ_section_title
;
catena-Poly[[(2,2'-bipyridine)copper(II)]-μ-5-nitroisophthalato]
;
loop_
    _publ_author_name
    _publ_author_address
    'Hong-Ping Xiao'
;
    School of Chemistry and Materials Science
    Wenzhou Normal College
    Zhejiang Wenzhou, 325027
    People's Republic of China
;
    'Xin-Hua Li'
;
    School of Chemistry and Materials Science
    Wenzhou Normal College
    Zhejiang Wenzhou, 325027
    People's Republic of China
;
    'Ya-Qian Cheng'
;
    School of Chemistry and Materials Science
    Wenzhou Normal College
    Zhejiang Wenzhou, 325027
    People's Republic of China
;
