##############################################################################
###                                                                        ###
###        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.                                        #
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# 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_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2010-05-10
_journal_date_accepted     2010-06-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      7
_journal_page_first     m832
_journal_page_last     m832
_journal_paper_category     QM
_journal_coeditor_code     PB2031
_publ_contact_author_name     'Doctor Qi Shuai'
_publ_contact_author_address
;
College of Science
Northwest A&F University
Yangling 712100
People's Republic of China
;
_publ_contact_author_email     'shuaiqi@nwsuaf.edu.cn'
_publ_contact_author_fax     '0086 029 87092226'
_publ_contact_author_phone     '0086 029 87092226'
_publ_section_title
;
Poly[μ₆-pyridine-2,4-dicarboxylato-barium]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Shuai, Qi' ?
; College of Science
Northwest A&F University
Yangling 712100
Shanxi Province
People's Republic of China
;
    'Zhao, Xiao-Nong' ?
; College of Science
Northwest A&F University
Yangling 712100
Shanxi Province
People's Republic of China
;
    'Zhao, Li' ?
; Hospital
Northwest A&F University
Yangling 712100
Shanxi Province
People's Republic of China
;
    'Hu, Fan' ?
; Students Service
Northwest A&F University
Yangling 712100
Shanxi Province
People's Republic of China
;
_publ_section_synopsis     .
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[μ₆-pyridine-2,4-dicarboxylato-barium]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C7 H3 Ba N O4'
_chemical_formula_sum     'C7 H3 Ba N O4'
_chemical_formula_iupac     '[Ba (C7 H3 N O4)]'
_chemical_formula_weight     302.44
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     11.7570(11)
_cell_length_b     7.2121(7)
_cell_length_c     17.4547(16)
_cell_angle_alpha     90.00
_cell_angle_beta     93.4710(10)
_cell_angle_gamma     90.00
_cell_volume     1477.3(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     2902
_cell_measurement_theta_min     2.34
_cell_measurement_theta_max     27.50
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.37
_exptl_crystal_size_mid     0.34
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     2.720
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1120
_exptl_absorpt_coefficient_mu     5.351
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.3252
_exptl_absorpt_correction_T_max     0.7830
_exptl_special_details
;
;
_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 CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4192
_diffrn_reflns_av_R_equivalents     0.0178
_diffrn_reflns_av_sigmaI/netI     0.0228
_diffrn_reflns_theta_min     2.34
_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     -15
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     22
_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 >
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     1662
_reflns_number_gt     1547
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0196
_refine_ls_R_factor_gt     0.0177
_refine_ls_wR_factor_gt     0.0466
_refine_ls_wR_factor_ref     0.0481
_refine_ls_goodness_of_fit_ref     1.025
_refine_ls_restrained_S_all     1.025
_refine_ls_number_reflns     1662
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0287P)²+1.3790P] 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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.703
_refine_diff_density_min     -0.449
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.00237(13)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Ba' 'Ba' -0.3244 2.2819
                         '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 (Bruker, 2002)'
_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
    Ba Ba1 0.332689(13) 0.35356(2) 0.305017(8) 0.01561(9) Uani d . 1 . .
    N N1 0.44887(19) 0.2899(3) 0.45739(13) 0.0175(5) Uani d . 1 . .
    O O1 0.55983(18) 0.2658(3) 0.32482(11) 0.0282(5) Uani d . 1 . .
    O O2 0.68945(17) 0.0756(3) 0.38112(12) 0.0260(4) Uani d . 1 . .
    O O3 0.69395(18) 0.0151(3) 0.67349(12) 0.0255(4) Uani d . 1 . .
    O O4 0.63043(17) 0.2757(3) 0.72435(11) 0.0214(4) Uani d . 1 . .
    C C3 0.5531(2) 0.2109(4) 0.45821(15) 0.0151(5) Uani d . 1 . .
    C C4 0.6129(2) 0.1626(3) 0.52576(17) 0.0179(6) Uani d . 1 . .
    H H4 0.6828 0.1027 0.5245 0.021 Uiso calc R 1 . .
    C C5 0.5685(2) 0.2036(4) 0.59553(15) 0.0162(5) Uani d . 1 . .
    C C6 0.4620(2) 0.2887(4) 0.59501(16) 0.0188(5) Uani d . 1 . .
    H H6 0.4299 0.3208 0.6406 0.023 Uiso calc R 1 . .
    C C7 0.4053(2) 0.3242(4) 0.52447(17) 0.0196(6) Uani d . 1 . .
    H H7 0.3326 0.3749 0.5241 0.023 Uiso calc R 1 . .
    C C1 0.6053(2) 0.1797(4) 0.38175(17) 0.0190(6) Uani d . 1 . .
    C C2 0.6353(2) 0.1607(3) 0.67076(16) 0.0169(6) Uani d . 1 . .
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
    Ba1 0.01808(12) 0.01548(11) 0.01308(12) 0.00230(5) -0.00070(7) -0.00040(5)
    N1 0.0179(11) 0.0184(11) 0.0159(11) 0.0011(9) -0.0007(9) -0.0004(9)
    O1 0.0256(11) 0.0458(13) 0.0133(10) 0.0028(10) 0.0015(8) 0.0056(9)
    O2 0.0215(10) 0.0315(11) 0.0258(11) 0.0039(9) 0.0080(8) -0.0055(9)
    O3 0.0332(11) 0.0187(10) 0.0231(11) 0.0011(9) -0.0093(9) 0.0031(8)
    O4 0.0263(10) 0.0228(10) 0.0148(10) -0.0029(8) -0.0006(8) -0.0009(8)
    C3 0.0169(12) 0.0139(12) 0.0146(13) -0.0013(10) 0.0007(10) 0.0002(10)
    C4 0.0175(13) 0.0161(12) 0.0200(14) 0.0007(9) 0.0012(11) -0.0003(10)
    C5 0.0187(13) 0.0135(11) 0.0160(13) -0.0029(10) -0.0014(10) 0.0026(10)
    C6 0.0234(14) 0.0173(12) 0.0162(13) -0.0002(11) 0.0037(10) -0.0026(11)
    C7 0.0156(13) 0.0212(13) 0.0220(15) 0.0030(10) 0.0019(11) -0.0008(11)
    C1 0.0163(13) 0.0226(13) 0.0183(14) -0.0041(11) 0.0027(10) -0.0019(11)
    C2 0.0204(14) 0.0165(13) 0.0137(13) -0.0066(10) -0.0003(11) 0.0039(10)
_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
    Ba1 O3 5_656 2.706(2) n
    Ba1 O2 3_455 2.727(2) n
    Ba1 O1 2_655 2.735(2) n
    Ba1 O1 . 2.746(2) n
    Ba1 O4 5_666 2.762(2) n
    Ba1 O4 8_455 2.8463(19) n
    Ba1 O3 8_455 2.8941(19) n
    Ba1 N1 . 2.951(2) n
    Ba1 C2 8_455 3.199(3) n
    N1 C7 . 1.329(4) n
    N1 C3 . 1.351(3) n
    O1 C1 . 1.263(3) n
    O1 Ba1 2_655 2.735(2) n
    O2 C1 . 1.242(3) n
    O2 Ba1 3_545 2.727(2) n
    O3 C2 . 1.256(3) n
    O3 Ba1 5_656 2.706(2) n
    O3 Ba1 8_556 2.8941(19) n
    O4 C2 . 1.254(3) n
    O4 Ba1 5_666 2.762(2) n
    O4 Ba1 8_556 2.8463(19) n
    C3 C4 . 1.380(4) n
    C3 C1 . 1.519(4) n
    C4 C5 . 1.385(4) n
    C4 H4 . 0.9300 n
    C5 C6 . 1.394(4) n
    C5 C2 . 1.520(4) n
    C6 C7 . 1.388(4) n
    C6 H6 . 0.9300 n
    C7 H7 . 0.9300 n
    C2 Ba1 8_556 3.199(3) n
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
    O3 Ba1 O2 5_656 3_455 115.43(7) n
    O3 Ba1 O1 5_656 2_655 87.17(7) n
    O2 Ba1 O1 3_455 2_655 150.40(7) n
    O3 Ba1 O1 5_656 . 82.87(7) n
    O2 Ba1 O1 3_455 . 134.32(6) n
    O1 Ba1 O1 2_655 . 63.66(7) n
    O3 Ba1 O4 5_656 5_666 176.22(6) n
    O2 Ba1 O4 3_455 5_666 68.31(6) n
    O1 Ba1 O4 2_655 5_666 89.12(7) n
    O1 Ba1 O4 . 5_666 94.82(7) n
    O3 Ba1 O4 5_656 8_455 69.30(6) n
    O2 Ba1 O4 3_455 8_455 84.91(6) n
    O1 Ba1 O4 2_655 8_455 85.89(6) n
    O1 Ba1 O4 . 8_455 139.80(6) n
    O4 Ba1 O4 5_666 8_455 111.18(5) n
    O3 Ba1 O3 5_656 8_455 111.55(5) n
    O2 Ba1 O3 3_455 8_455 81.90(6) n
    O1 Ba1 O3 2_655 8_455 71.64(6) n
    O1 Ba1 O3 . 8_455 132.26(6) n
    O4 Ba1 O3 5_666 8_455 67.86(5) n
    O4 Ba1 O3 8_455 8_455 45.65(6) n
    O3 Ba1 N1 5_656 . 76.91(6) n
    O2 Ba1 N1 3_455 . 85.30(6) n
    O1 Ba1 N1 2_655 . 119.93(6) n
    O1 Ba1 N1 . . 57.12(6) n
    O4 Ba1 N1 5_666 . 104.39(6) n
    O4 Ba1 N1 8_455 . 136.23(6) n
    O3 Ba1 N1 8_455 . 166.82(6) n
    O3 Ba1 C2 5_656 8_455 89.14(6) n
    O2 Ba1 C2 3_455 8_455 86.19(6) n
    O1 Ba1 C2 2_655 8_455 74.73(7) n
    O1 Ba1 C2 . 8_455 137.89(7) n
    O4 Ba1 C2 5_666 8_455 90.59(6) n
    O4 Ba1 C2 8_455 8_455 23.01(7) n
    O3 Ba1 C2 8_455 8_455 23.11(6) n
    N1 Ba1 C2 . 8_455 158.59(7) n
    O3 Ba1 Ba1 5_656 4_545 38.44(4) n
    O2 Ba1 Ba1 3_455 4_545 114.66(4) n
    O1 Ba1 Ba1 2_655 4_545 70.63(5) n
    O1 Ba1 Ba1 . 4_545 105.21(5) n
    O4 Ba1 Ba1 5_666 4_545 140.32(4) n
    O4 Ba1 Ba1 8_455 4_545 36.42(4) n
    O3 Ba1 Ba1 8_455 4_545 73.38(4) n
    N1 Ba1 Ba1 . 4_545 115.27(5) n
    C2 Ba1 Ba1 8_455 4_545 51.86(4) n
    O3 Ba1 Ba1 5_656 4 143.17(4) n
    O2 Ba1 Ba1 3_455 4 58.04(5) n
    O1 Ba1 Ba1 2_655 4 92.37(5) n
    O1 Ba1 Ba1 . 4 129.33(5) n
    O4 Ba1 Ba1 5_666 4 37.73(4) n
    O4 Ba1 Ba1 8_455 4 73.94(4) n
    O3 Ba1 Ba1 8_455 4 35.53(4) n
    N1 Ba1 Ba1 . 4 132.65(4) n
    C2 Ba1 Ba1 8_455 4 55.55(4) n
    Ba1 Ba1 Ba1 4_545 4 107.398(9) n
    O3 Ba1 Ba1 5_656 2_655 99.87(5) n
    O2 Ba1 Ba1 3_455 2_655 142.45(5) n
    O1 Ba1 Ba1 2_655 2_655 35.23(4) n
    O1 Ba1 Ba1 . 2_655 35.07(4) n
    O4 Ba1 Ba1 5_666 2_655 76.62(4) n
    O4 Ba1 Ba1 8_455 2_655 121.12(4) n
    O3 Ba1 Ba1 8_455 2_655 97.31(5) n
    N1 Ba1 Ba1 . 2_655 90.91(5) n
    C2 Ba1 Ba1 8_455 2_655 107.64(5) n
    Ba1 Ba1 Ba1 4_545 2_655 100.719(6) n
    Ba1 Ba1 Ba1 4 2_655 100.719(6) n
    C7 N1 C3 . . 117.8(2) n
    C7 N1 Ba1 . . 125.67(17) n
    C3 N1 Ba1 . . 116.43(17) n
    C1 O1 Ba1 . 2_655 124.82(18) n
    C1 O1 Ba1 . . 125.07(18) n
    Ba1 O1 Ba1 2_655 . 109.69(7) n
    C1 O2 Ba1 . 3_545 151.01(19) n
    C2 O3 Ba1 . 5_656 139.38(19) n
    C2 O3 Ba1 . 8_556 92.19(16) n
    Ba1 O3 Ba1 5_656 8_556 106.03(6) n
    C2 O4 Ba1 . 5_666 119.16(17) n
    C2 O4 Ba1 . 8_556 94.48(17) n
    Ba1 O4 Ba1 5_666 8_556 105.85(6) n
    N1 C3 C4 . . 122.0(3) n
    N1 C3 C1 . . 117.9(2) n
    C4 C3 C1 . . 120.1(2) n
    C3 C4 C5 . . 119.8(3) n
    C3 C4 H4 . . 120.1 n
    C5 C4 H4 . . 120.1 n
    C4 C5 C6 . . 118.3(2) n
    C4 C5 C2 . . 120.9(2) n
    C6 C5 C2 . . 120.8(3) n
    C7 C6 C5 . . 118.0(3) n
    C7 C6 H6 . . 121.0 n
    C5 C6 H6 . . 121.0 n
    N1 C7 C6 . . 123.9(3) n
    N1 C7 H7 . . 118.1 n
    C6 C7 H7 . . 118.1 n
    O2 C1 O1 . . 126.1(3) n
    O2 C1 C3 . . 117.5(3) n
    O1 C1 C3 . . 116.4(2) n
    O4 C2 O3 . . 125.1(3) n
    O4 C2 C5 . . 117.7(2) n
    O3 C2 C5 . . 117.2(2) n
    O4 C2 Ba1 . 8_556 62.52(14) n
    O3 C2 Ba1 . 8_556 64.71(14) n
    C5 C2 Ba1 . 8_556 162.39(18) n
