##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridine-κ²N,N')cadmium]-
μ₃-4-nitrophthalato-κ⁴O:O',O'':O''']
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H11 Cd N3 O6'
_chemical_formula_sum     'C18 H11 Cd N3 O6'
_chemical_formula_iupac     '[Cd (C8 H3 N O6) (C10 H8 N2)]'
_chemical_formula_weight     477.70
_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     7.3327(4)
_cell_length_b     17.3786(9)
_cell_length_c     13.3859(7)
_cell_angle_alpha     90.00
_cell_angle_beta     98.149(2)
_cell_angle_gamma     90.00
_cell_volume     1688.57(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5075
_cell_measurement_theta_min     2.8
_cell_measurement_theta_max     27.6
_cell_measurement_temperature     293(2)
_exptl_crystal_description     sheet
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.879
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     944
_exptl_absorpt_coefficient_mu     1.338
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.624
_exptl_absorpt_correction_T_max     0.911
_exptl_special_details
;
Calcd for C₁₈H₁₁N₃O₆Cd (Mr =
477.71): C, 45.26; H, 2.32; N, 8.80%. Found: C, 45.34; H, 2.27; N, 8.85%.
FT---IR (KBr) 3450 b, 3099 w, 3068 w, 3037 w, 1590 vs, 1551
m, 1513 s, 1495 s, 1439 s, 1422 s,1392 s, 1360 s, 1316 w, 1245 m, 1170 m, 1161
m, 1066 w, 1016 s, 905 m, 830 s,771 s, 740 s, 725 w. Thermogravimetric
analysis (TGA) shows that compound (I) has a good thermal stability and
exhibits no weight loss untill 200 °C.
;
_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 APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     19676
_diffrn_reflns_av_R_equivalents     0.0271
_diffrn_reflns_av_sigmaI/netI     0.0199
_diffrn_reflns_theta_min     1.93
_diffrn_reflns_theta_max     27.46
_diffrn_reflns_theta_full     27.46
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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     3825
_reflns_number_gt     3452
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0254
_refine_ls_R_factor_gt     0.0218
_refine_ls_wR_factor_gt     0.0507
_refine_ls_wR_factor_ref     0.0526
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.034
_refine_ls_number_reflns     3825
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0234P)²+1.1148P] 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     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.443
_refine_diff_density_min     -0.314
_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'
    'Cd' 'Cd' -0.8075 1.2024
                         '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     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (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
    Cd Cd1 0.285437(18) 0.580935(8) 0.487418(10) 0.02454(6) Uani d . 1 . .
    C C10 0.7094(3) 0.77702(15) 0.51077(19) 0.0466(6) Uani d . 1 . .
    H H10 0.8100 0.7885 0.4782 0.056 Uiso calc R 1 . .
    O O1 -0.0364(2) 0.41748(8) 0.63597(11) 0.0330(3) Uani d . 1 . .
    O O3 0.5668(2) 0.41313(9) 0.65772(12) 0.0361(3) Uani d . 1 . .
    O O2 0.17615(18) 0.46901(8) 0.55187(10) 0.0279(3) Uani d . 1 . .
    O O4 0.5555(2) 0.53373(10) 0.60322(11) 0.0400(4) Uani d . 1 . .
    C C6 0.3977(3) 0.50255(11) 0.74051(14) 0.0250(4) Uani d . 1 . .
    N N3 0.1434(2) 0.65808(10) 0.60339(13) 0.0311(4) Uani d . 1 . .
    C C7 0.1086(2) 0.45463(11) 0.63060(14) 0.0233(4) Uani d . 1 . .
    N N1 0.0788(3) 0.57744(11) 0.96042(15) 0.0440(5) Uani d . 1 . .
    C C1 0.2082(2) 0.48689(11) 0.72851(13) 0.0233(4) Uani d . 1 . .
    N N2 0.4489(3) 0.69724(10) 0.52417(14) 0.0365(4) Uani d . 1 . .
    C C2 0.1054(3) 0.50831(11) 0.80376(14) 0.0269(4) Uani d . 1 . .
    H H2 -0.0194 0.4966 0.7979 0.032 Uiso calc R 1 . .
    C C3 0.1915(3) 0.54717(13) 0.88696(15) 0.0327(4) Uani d . 1 . .
    C C14 0.2403(3) 0.71869(12) 0.64530(15) 0.0327(4) Uani d . 1 . .
    C C4 0.3784(3) 0.56177(15) 0.90138(17) 0.0415(5) Uani d . 1 . .
    H H4 0.4336 0.5869 0.9593 0.050 Uiso calc R 1 . .
    C C5 0.4821(3) 0.53847(14) 0.82832(16) 0.0373(5) Uani d . 1 . .
    H H5 0.6086 0.5468 0.8377 0.045 Uiso calc R 1 . .
    C C16 0.0198(4) 0.73882(15) 0.75846(19) 0.0498(6) Uani d . 1 . .
    H H16 -0.0202 0.7655 0.8115 0.060 Uiso calc R 1 . .
    C C17 -0.0804(3) 0.67790(14) 0.71452(18) 0.0434(5) Uani d . 1 . .
    H H17 -0.1898 0.6630 0.7365 0.052 Uiso calc R 1 . .
    C C18 -0.0145(3) 0.63920(12) 0.63669(16) 0.0348(5) Uani d . 1 . .
    H H18 -0.0828 0.5983 0.6062 0.042 Uiso calc R 1 . .
    C C15 0.1801(4) 0.76022(14) 0.72341(18) 0.0460(6) Uani d . 1 . .
    H H15 0.2477 0.8021 0.7517 0.055 Uiso calc R 1 . .
    O O5 -0.0883(3) 0.57084(11) 0.94263(14) 0.0521(5) Uani d . 1 . .
    C C8 0.5143(2) 0.48150(12) 0.66069(14) 0.0273(4) Uani d . 1 . .
    C C13 0.4092(3) 0.74003(12) 0.60168(16) 0.0331(4) Uani d . 1 . .
    O O6 0.1566(3) 0.60768(16) 1.03689(18) 0.0875(8) Uani d . 1 . .
    C C12 0.5195(3) 0.80256(13) 0.63640(18) 0.0418(5) Uani d . 1 . .
    H H12 0.4917 0.8317 0.6905 0.050 Uiso calc R 1 . .
    C C9 0.5963(3) 0.71551(14) 0.48055(19) 0.0444(6) Uani d . 1 . .
    H H9 0.6238 0.6853 0.4273 0.053 Uiso calc R 1 . .
    C C11 0.6697(3) 0.82089(14) 0.5902(2) 0.0462(6) Uani d . 1 . .
    H H11 0.7437 0.8627 0.6125 0.055 Uiso calc R 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
    Cd1 O1 3_566 2.2820(15) y
    Cd1 O2 . 2.3165(14) y
    Cd1 O3 3_666 2.3570(15) y
    Cd1 O4 . 2.4753(16) y
    Cd1 N2 . 2.3659(18) y
    Cd1 N3 . 2.3979(17) y
    C10 C11 . 1.372(4) ?
    C10 C9 . 1.378(3) ?
    C10 H10 . 0.9300 ?
    O1 C7 . 1.255(2) ?
    O3 C8 . 1.251(2) ?
    O2 C7 . 1.252(2) ?
    O4 C8 . 1.254(2) ?
    C6 C5 . 1.396(3) ?
    C6 C1 . 1.403(3) ?
    C6 C8 . 1.505(3) ?
    N3 C18 . 1.339(3) ?
    N3 C14 . 1.347(3) ?
    C7 C1 . 1.515(3) ?
    N1 O6 . 1.218(3) ?
    N1 O5 . 1.220(3) ?
    N1 C3 . 1.469(3) ?
    C1 C2 . 1.392(3) ?
    N2 C9 . 1.337(3) ?
    N2 C13 . 1.342(3) ?
    C2 C3 . 1.377(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.380(3) ?
    C14 C15 . 1.393(3) ?
    C14 C13 . 1.489(3) ?
    C4 C5 . 1.382(3) ?
    C4 H4 . 0.9300 ?
    C5 H5 . 0.9300 ?
    C16 C17 . 1.373(4) ?
    C16 C15 . 1.377(4) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.384(3) ?
    C17 H17 . 0.9300 ?
    C18 H18 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C13 C12 . 1.395(3) ?
    C12 C11 . 1.375(4) ?
    C12 H12 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C11 H11 . 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
    O1 Cd1 O2 3_566 . 89.78(5) ?
    O1 Cd1 O3 3_566 3_666 79.46(5) ?
    O2 Cd1 O3 . 3_666 124.57(5) ?
    O1 Cd1 N2 3_566 . 118.03(6) ?
    O2 Cd1 N2 . . 146.28(6) ?
    O3 Cd1 N2 3_666 . 81.69(6) ?
    O1 Cd1 N3 3_566 . 94.91(6) ?
    O2 Cd1 N3 . . 91.34(5) ?
    O3 Cd1 N3 3_666 . 143.29(6) ?
    N2 Cd1 N3 . . 68.99(6) ?
    O1 Cd1 O4 3_566 . 160.78(5) ?
    O2 Cd1 O4 . . 77.10(5) ?
    O3 Cd1 O4 3_666 . 96.33(5) ?
    N2 Cd1 O4 . . 79.41(6) ?
    N3 Cd1 O4 . . 99.33(6) ?
    C11 C10 C9 . . 118.3(2) ?
    C11 C10 H10 . . 120.9 ?
    C9 C10 H10 . . 120.9 ?
    C7 O1 Cd1 . 3_566 123.37(12) ?
    C8 O3 Cd1 . 3_666 99.45(12) ?
    C7 O2 Cd1 . . 132.87(12) ?
    C8 O4 Cd1 . . 112.52(12) ?
    C5 C6 C1 . . 119.77(17) ?
    C5 C6 C8 . . 118.59(17) ?
    C1 C6 C8 . . 121.64(17) ?
    C18 N3 C14 . . 118.85(18) ?
    C18 N3 Cd1 . . 123.62(14) ?
    C14 N3 Cd1 . . 117.07(14) ?
    O2 C7 O1 . . 126.20(17) ?
    O2 C7 C1 . . 117.06(16) ?
    O1 C7 C1 . . 116.71(16) ?
    O6 N1 O5 . . 122.8(2) ?
    O6 N1 C3 . . 118.4(2) ?
    O5 N1 C3 . . 118.72(19) ?
    C2 C1 C6 . . 119.66(17) ?
    C2 C1 C7 . . 118.75(16) ?
    C6 C1 C7 . . 121.28(16) ?
    C9 N2 C13 . . 118.92(19) ?
    C9 N2 Cd1 . . 121.94(15) ?
    C13 N2 Cd1 . . 118.37(14) ?
    C3 C2 C1 . . 118.88(18) ?
    C3 C2 H2 . . 120.6 ?
    C1 C2 H2 . . 120.6 ?
    C2 C3 C4 . . 122.41(18) ?
    C2 C3 N1 . . 118.68(19) ?
    C4 C3 N1 . . 118.84(19) ?
    N3 C14 C15 . . 120.9(2) ?
    N3 C14 C13 . . 116.74(18) ?
    C15 C14 C13 . . 122.3(2) ?
    C3 C4 C5 . . 118.8(2) ?
    C3 C4 H4 . . 120.6 ?
    C5 C4 H4 . . 120.6 ?
    C4 C5 C6 . . 120.3(2) ?
    C4 C5 H5 . . 119.8 ?
    C6 C5 H5 . . 119.8 ?
    C17 C16 C15 . . 119.6(2) ?
    C17 C16 H16 . . 120.2 ?
    C15 C16 H16 . . 120.2 ?
    C16 C17 C18 . . 118.3(2) ?
    C16 C17 H17 . . 120.8 ?
    C18 C17 H17 . . 120.8 ?
    N3 C18 C17 . . 122.8(2) ?
    N3 C18 H18 . . 118.6 ?
    C17 C18 H18 . . 118.6 ?
    C16 C15 C14 . . 119.5(2) ?
    C16 C15 H15 . . 120.3 ?
    C14 C15 H15 . . 120.3 ?
    O3 C8 O4 . . 124.44(18) ?
    O3 C8 C6 . . 117.51(17) ?
    O4 C8 C6 . . 118.04(18) ?
    N2 C13 C12 . . 120.7(2) ?
    N2 C13 C14 . . 116.68(19) ?
    C12 C13 C14 . . 122.6(2) ?
    C11 C12 C13 . . 119.6(2) ?
    C11 C12 H12 . . 120.2 ?
    C13 C12 H12 . . 120.2 ?
    N2 C9 C10 . . 123.1(2) ?
    N2 C9 H9 . . 118.5 ?
    C10 C9 H9 . . 118.5 ?
    C10 C11 C12 . . 119.4(2) ?
    C10 C11 H11 . . 120.3 ?
    C12 C11 H11 . . 120.3 ?
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
    C5 H5 O5 1_655 0.93 2.49 3.349(3) 154
    C9 H9 O3 3_666 0.93 2.39 3.037(3) 126
    C12 H12 O3 2_656 0.93 2.56 3.490(3) 177
    C15 H15 O3 2_656 0.93 2.56 3.493(3) 176
    C18 H18 O2 3_566 0.93 2.43 3.235(3) 145
data_global
_journal_date_recd_electronic     2010-12-21
_journal_date_accepted     2011-01-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      2
_journal_page_first     m199
_journal_page_last     m200
_journal_paper_category     QM
_journal_coeditor_code     XU5128
_publ_contact_author_name     'Wei Li'
_publ_contact_author_address
;
National Engineering Centre of Modification and Compounding of Polymer
 Materials, Guiyang, China 550014
;
_publ_contact_author_email     'dearweili@gmail.comm'
_publ_contact_author_fax     '+44-1223334342'
_publ_contact_author_phone     '+44-1223334567'
_publ_section_title
;\
catena-Poly[[(2,2'-bipyridine-κ²N,N')cadmium]-\
μ₃-4-nitrophthalato-κ⁴O:O',O'':O''']
;
loop_
    _publ_author_name
    _publ_author_address
    'Fan, Yang'
;
College of Chemistry and Chemical Engineering,
Xinyang Normal University,
Xinyang 464000,
People's Republic of China
;
    'Xu, Guo-Min'
;
National Engineering Research Center for
Compounding and Modification of Polymeric Materials,
Guiyang 550014,
People's Republic of China
;
    'Lu, Hai-Ting'
;
College of Chemistry and Chemical Engineering,
Xinyang Normal University,
Xinyang 464000,
People's Republic of China
;
    'Li, Wei'
;
National Engineering Research Center for
Compounding and Modification of Polymeric Materials,
Guiyang 550014,
People's Republic of China
;
