##############################################################################
###                                                                        ###
###        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
;
Poly[diaqua-μ₂-isonicotinato-μ₂-oxalato-terbium(III)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H8 N O8 Tb'
_chemical_formula_sum     'C8 H8 N O8 Tb'
_chemical_formula_iupac     '[Tb (C6 H4 N O2) (C2 O4) (H2 O)2]'
_chemical_formula_weight     405.07
_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     17.7957(6)
_cell_length_b     9.9229(4)
_cell_length_c     12.9673(5)
_cell_angle_alpha     90.00
_cell_angle_beta     112.407(2)
_cell_angle_gamma     90.00
_cell_volume     2116.95(14)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     8000
_cell_measurement_theta_min     1.66
_cell_measurement_theta_max     26.00
_cell_measurement_temperature     273(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.24
_exptl_crystal_density_diffrn     2.542
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1536
_exptl_absorpt_coefficient_mu     6.718
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.113
_exptl_absorpt_correction_T_max     0.207
_exptl_special_details
;
;
_diffrn_ambient_temperature     273(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 area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7256
_diffrn_reflns_av_R_equivalents     0.0344
_diffrn_reflns_av_sigmaI/netI     0.0353
_diffrn_reflns_theta_min     2.40
_diffrn_reflns_theta_max     25.20
_diffrn_reflns_theta_full     25.20
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -21
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_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     1906
_reflns_number_gt     1618
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0319
_refine_ls_R_factor_gt     0.0233
_refine_ls_wR_factor_gt     0.0489
_refine_ls_wR_factor_ref     0.0528
_refine_ls_goodness_of_fit_ref     0.906
_refine_ls_restrained_S_all     0.905
_refine_ls_number_reflns     1906
_refine_ls_number_parameters     145
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.0299P)²+5.163P] 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     0.522
_refine_diff_density_min     -0.881
_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'
    'Tb' 'Tb' -0.1723 4.1537
                         '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 (Bruker, 2004)'
_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
    Tb Tb1 0.323989(12) 0.96756(2) 0.074846(17) 0.01399(9) Uani d . 1 . .
    O O1 0.46185(19) 1.0185(4) 0.1051(3) 0.0274(9) Uani d . 1 . .
    O O2 0.3030(2) 1.1497(3) -0.0596(3) 0.0229(8) Uani d . 1 . .
    O O5 0.3693(2) 0.7501(4) 0.1067(3) 0.0331(9) Uani d . 1 . .
    C C1 0.2585(3) 1.2447(5) -0.0542(4) 0.0172(11) Uani d . 1 . .
    C C2 0.5146(3) 1.0111(5) 0.2013(4) 0.0172(11) Uani d . 1 . .
    C C7 0.5237(3) 0.6498(6) 0.1361(4) 0.0231(12) Uani d . 1 . .
    H H7 0.5190 0.7432 0.1348 0.028 Uiso calc R 1 . .
    C C8 0.3727(3) 0.6297(6) 0.0808(4) 0.0196(11) Uani d . 1 . .
    C C3 0.4558(3) 0.5688(5) 0.1108(3) 0.0163(11) Uani d . 1 . .
    C C6 0.5989(3) 0.5889(7) 0.1636(4) 0.0281(13) Uani d . 1 . .
    H H6 0.6444 0.6439 0.1807 0.034 Uiso calc R 1 . .
    C C4 0.4671(3) 0.4306(5) 0.1135(4) 0.0220(12) Uani d . 1 . .
    H H4 0.4228 0.3731 0.0961 0.026 Uiso calc R 1 . .
    C C5 0.54429(8) 0.37835(15) 0.14206(11) 0.0281(13) Uani d . 1 . .
    H H5 0.5508 0.2853 0.1440 0.034 Uiso calc R 1 . .
    N N1 0.60972(8) 0.45622(15) 0.16691(11) 0.0279(11) Uani d R 1 . .
    O O3 0.59033(8) 1.00505(15) 0.22872(11) 0.0229(8) Uani d R 1 . .
    O O4 0.22609(8) 1.33232(15) -0.12763(11) 0.0232(8) Uani d R 1 . .
    O O6 0.31250(8) 0.55572(15) 0.03267(11) 0.0301(9) Uani d R 1 . .
    O O1W 0.25866(8) 0.87408(15) 0.19413(11) 0.0208(8) Uani d RD 1 . .
    H H1W 0.2122 0.9030 0.1852 0.031 Uiso d RD 1 . .
    H H2W 0.2833 0.8622 0.2630 0.031 Uiso d RD 1 . .
    O O2W 0.33025(8) 0.88114(15) -0.09693(11) 0.0286(9) Uani d RD 1 . .
    H H3W 0.3550 0.9157 -0.1341 0.043 Uiso d RD 1 . .
    H H4W 0.2966 0.8264 -0.1394 0.043 Uiso d RD 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
    Tb1 0.01048(13) 0.01587(15) 0.01480(12) 0.00208(11) 0.00389(9) 0.00099(11)
    O1 0.0140(17) 0.047(3) 0.0180(17) -0.0045(17) 0.0027(14) 0.0043(17)
    O2 0.0294(19) 0.023(2) 0.0202(17) 0.0082(17) 0.0143(15) 0.0022(16)
    O5 0.039(2) 0.028(2) 0.039(2) 0.017(2) 0.0227(19) 0.0083(19)
    C1 0.013(2) 0.019(3) 0.021(3) 0.001(2) 0.007(2) 0.001(2)
    C2 0.009(2) 0.017(3) 0.021(2) -0.002(2) 0.002(2) 0.000(2)
    C7 0.019(3) 0.026(3) 0.022(3) -0.004(2) 0.005(2) -0.009(2)
    C8 0.020(3) 0.030(3) 0.012(2) 0.008(2) 0.008(2) 0.010(2)
    C3 0.017(2) 0.024(3) 0.007(2) 0.005(2) 0.0035(18) -0.002(2)
    C6 0.016(3) 0.047(4) 0.022(3) -0.004(3) 0.008(2) -0.006(3)
    C4 0.020(3) 0.022(3) 0.023(3) -0.002(2) 0.007(2) -0.004(2)
    C5 0.028(3) 0.026(3) 0.034(3) 0.013(3) 0.016(2) 0.007(3)
    N1 0.015(2) 0.046(4) 0.024(2) 0.007(2) 0.0081(18) 0.003(2)
    O3 0.0175(18) 0.033(2) 0.0197(17) -0.0024(16) 0.0089(14) 0.0018(15)
    O4 0.032(2) 0.020(2) 0.0195(17) 0.0121(17) 0.0116(15) 0.0052(16)
    O6 0.0095(17) 0.050(3) 0.0259(18) 0.0005(18) 0.0013(14) 0.0006(18)
    O1W 0.0149(16) 0.028(2) 0.0201(16) 0.0064(16) 0.0076(14) 0.0074(16)
    O2W 0.040(2) 0.028(2) 0.0232(18) -0.0068(19) 0.0179(17) -0.0074(17)
_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
    Tb1 O5 . 2.285(4) ?
    Tb1 O6 7_565 2.3055(14) ?
    Tb1 O4 7_575 2.3814(14) ?
    Tb1 O1 . 2.386(3) ?
    Tb1 O2W . 2.4286(13) ?
    Tb1 O2 . 2.439(3) ?
    Tb1 O1W . 2.4444(13) ?
    Tb1 O3 2_655 2.4476(13) ?
    O1 C2 . 1.245(6) ?
    O2 C1 . 1.251(5) ?
    O5 C8 . 1.249(6) ?
    C1 O4 . 1.255(5) ?
    C1 C1 7_575 1.549(9) ?
    C2 O3 . 1.257(5) ?
    C2 C2 2_655 1.537(9) ?
    C7 C3 . 1.382(7) ?
    C7 C6 . 1.387(7) ?
    C7 H7 . 0.9300 ?
    C8 O6 . 1.251(5) ?
    C8 C3 . 1.505(6) ?
    C3 C4 . 1.385(7) ?
    C6 N1 . 1.329(7) ?
    C6 H6 . 0.9300 ?
    C4 C5 . 1.380(5) ?
    C4 H4 . 0.9300 ?
    C5 N1 . 1.3306 ?
    C5 H5 . 0.9300 ?
    O3 Tb1 2_655 2.4476(13) ?
    O4 Tb1 7_575 2.3814(14) ?
    O6 Tb1 7_565 2.3055(14) ?
    O1W H1W . 0.8400 ?
    O1W H2W . 0.8400 ?
    O2W H3W . 0.8400 ?
    O2W H4W . 0.8400 ?
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
    O5 Tb1 O6 . 7_565 103.43(11) ?
    O5 Tb1 O4 . 7_575 151.65(9) ?
    O6 Tb1 O4 7_565 7_575 80.4 ?
    O5 Tb1 O1 . . 84.30(13) ?
    O6 Tb1 O1 7_565 . 154.26(9) ?
    O4 Tb1 O1 7_575 . 104.49(10) ?
    O5 Tb1 O2W . . 72.32(10) ?
    O6 Tb1 O2W 7_565 . 79.4 ?
    O4 Tb1 O2W 7_575 . 135.3 ?
    O1 Tb1 O2W . . 79.74(9) ?
    O5 Tb1 O2 . . 140.94(11) ?
    O6 Tb1 O2 7_565 . 78.63(9) ?
    O4 Tb1 O2 7_575 . 67.37(8) ?
    O1 Tb1 O2 . . 80.13(11) ?
    O2W Tb1 O2 . . 69.77(8) ?
    O5 Tb1 O1W . . 75.35(9) ?
    O6 Tb1 O1W 7_565 . 72.49(5) ?
    O4 Tb1 O1W 7_575 . 79.29(5) ?
    O1 Tb1 O1W . . 133.11(8) ?
    O2W Tb1 O1W . . 130.20(6) ?
    O2 Tb1 O1W . . 138.86(8) ?
    O5 Tb1 O3 . 2_655 85.32(10) ?
    O6 Tb1 O3 7_565 2_655 137.68(6) ?
    O4 Tb1 O3 7_575 2_655 74.2 ?
    O1 Tb1 O3 . 2_655 66.61(8) ?
    O2W Tb1 O3 . 2_655 141.3 ?
    O2 Tb1 O3 . 2_655 119.75(9) ?
    O1W Tb1 O3 . 2_655 69.9 ?
    C2 O1 Tb1 . . 119.2(3) ?
    C1 O2 Tb1 . . 116.5(3) ?
    C8 O5 Tb1 . . 154.8(3) ?
    O2 C1 O4 . . 126.6(4) ?
    O2 C1 C1 . 7_575 116.6(5) ?
    O4 C1 C1 . 7_575 116.8(5) ?
    O1 C2 O3 . . 127.1(4) ?
    O1 C2 C2 . 2_655 117.5(5) ?
    O3 C2 C2 . 2_655 115.4(5) ?
    C3 C7 C6 . . 118.6(5) ?
    C3 C7 H7 . . 120.7 ?
    C6 C7 H7 . . 120.7 ?
    O5 C8 O6 . . 125.1(4) ?
    O5 C8 C3 . . 117.3(5) ?
    O6 C8 C3 . . 117.6(4) ?
    C7 C3 C4 . . 117.7(4) ?
    C7 C3 C8 . . 120.8(5) ?
    C4 C3 C8 . . 121.5(4) ?
    N1 C6 C7 . . 123.6(5) ?
    N1 C6 H6 . . 118.2 ?
    C7 C6 H6 . . 118.2 ?
    C5 C4 C3 . . 120.0(4) ?
    C5 C4 H4 . . 120.0 ?
    C3 C4 H4 . . 120.0 ?
    N1 C5 C4 . . 122.4(2) ?
    N1 C5 H5 . . 118.8 ?
    C4 C5 H5 . . 118.8 ?
    C6 N1 C5 . . 117.7(2) ?
    C2 O3 Tb1 . 2_655 118.5(2) ?
    C1 O4 Tb1 . 7_575 118.2(2) ?
    C8 O6 Tb1 . 7_565 149.8(3) ?
    Tb1 O1W H1W . . 117.6 ?
    Tb1 O1W H2W . . 123.0 ?
    H1W O1W H2W . . 106.4 ?
    Tb1 O2W H3W . . 126.8 ?
    Tb1 O2W H4W . . 124.0 ?
    H3W O2W H4W . . 106.6 ?
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
    O1W H1W N1 3_455 0.84 1.83 2.665 176.8
    O1W H2W O2 6_576 0.84 2.19 2.992(3) 158.8
    O2W H3W O3 5_675 0.84 2.00 2.835(3) 177.4
    O2W H4W O1W 7_565 0.84 2.21 2.998(3) 155.5
data_global
_journal_date_recd_electronic     2008-11-06
_journal_date_accepted     2008-12-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      1
_journal_page_first     m117
_journal_page_last     m117
_journal_paper_category     QM
_journal_coeditor_code     NC2122
_publ_contact_author_name     'Wen-Dong Song'
_publ_contact_author_address
;
College of Science, Guang Dong Ocean University,
Zhanjiang 524088
P.R. China
;
_publ_contact_author_email     songwd60@126.com
_publ_contact_author_fax     '86 0759 2383636'
_publ_contact_author_phone     '86 0759 2383559'
_publ_section_title
;
Poly[diaqua-μ₂-isonicotinato-μ₂-oxalato-terbium(III)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Wen-Dong Song' .
;
College of Science, Guang Dong Ocean University
Zhanjiang 524088
People's Republic of China
;
    'Shi-Jie Li' .
;
College of Science, Guang Dong Ocean University
Zhanjiang 524088
People's Republic of China
;
    'Pei-Wen Qin' .
;
College of Science, Guang Dong Ocean University
Zhanjiang 524088
People's Republic of China
;
    'Shi-Wei Hu' .
;
College of Science, Guang Dong Ocean University
Zhanjiang 524088
People's Republic of China
;
