#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7207360
loop_
_publ_author_name
'Yuan, Gang'
'Shao, Kui-Zhan'
'Du, Dong-Ying'
'Wang, Xin-Long'
'Su, Zhong-Min'
'Ma, Jian-Fang'
_publ_section_title
;
 Secondary ligand-directed assembly of metal--organic coordination
 polymers based on a 2-(pyridin-4-yl)-1H-imidazole-4,5-dicarboxylic acid
 ligand: Syntheses, structures and photoluminescent properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1865
_journal_paper_doi               10.1039/c1ce06178j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C11 H7 N3 O7 Tb, 2(H2O)'
_chemical_formula_sum            'C11 H11 N3 O9 Tb'
_chemical_formula_weight         488.12
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.797(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.321(9)
_cell_length_b                   14.724(1)
_cell_length_c                   11.522(3)
_cell_measurement_reflns_used    1286
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      3.52
_cell_volume                     1411.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6981
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.067
_exptl_absorpt_correction_T_max  0.212
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                1947
_reflns_number_total             2479
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1ce06178j.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1411.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207360
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.77765(4) 0.132268(19) 0.93312(2) 0.01475(11) Uani 1 1 d .
C1 C 0.8173(7) 0.2393(4) 0.6861(5) 0.0150(14) Uani 1 1 d .
C2 C 0.9270(8) 0.2944(4) 0.7603(5) 0.0191(15) Uani 1 1 d .
C3 C 1.0055(8) 0.3748(4) 0.7449(5) 0.0203(14) Uani 1 1 d .
C4 C 1.0357(8) 0.4357(4) 0.6455(5) 0.0222(16) Uani 1 1 d .
C5 C 1.0601(9) 0.3202(5) 0.9192(6) 0.0271(17) Uani 1 1 d .
C6 C 1.1467(8) 0.3124(5) 1.0306(5) 0.0249(16) Uani 1 1 d .
C7 C 1.2433(9) 0.2376(5) 1.0514(6) 0.0340(18) Uani 1 1 d .
H7 H 1.2487 0.1910 0.9971 0.041 Uiso 1 1 calc R
C8 C 1.3311(10) 0.2328(6) 1.1529(7) 0.042(2) Uani 1 1 d .
H8 H 1.3969 0.1825 1.1648 0.050 Uiso 1 1 calc R
C9 C 1.1421(9) 0.3788(5) 1.1167(6) 0.0327(18) Uani 1 1 d .
H9 H 1.0780 0.4301 1.1067 0.039 Uiso 1 1 calc R
C10 C 1.2329(10) 0.3683(5) 1.2167(6) 0.042(2) Uani 1 1 d .
H10 H 1.2280 0.4134 1.2731 0.050 Uiso 1 1 calc R
C11 C 0.4742(9) -0.0026(5) 0.9356(5) 0.0245(16) Uani 1 1 d .
H1 H 1.161(9) 0.442(5) 0.849(6) 0.04(2) Uiso 1 1 d .
H1A H 0.561(9) 0.2897(14) 0.899(6) 0.06(3) Uiso 1 1 d D
H1B H 0.490(6) 0.212(4) 0.858(5) 0.03(2) Uiso 1 1 d D
N1 N 1.0874(7) 0.3906(4) 0.8474(4) 0.0237(13) Uani 1 1 d .
N2 N 0.9610(6) 0.2602(3) 0.8705(4) 0.0189(12) Uani 1 1 d .
N3 N 1.3273(8) 0.2969(5) 1.2365(5) 0.0389(17) Uani 1 1 d .
O1 O 0.7704(5) 0.1663(3) 0.7318(3) 0.0233(11) Uani 1 1 d .
O2 O 0.7787(5) 0.2626(3) 0.5855(3) 0.0218(10) Uani 1 1 d .
O3 O 0.9909(6) 0.4106(3) 0.5459(4) 0.0288(11) Uani 1 1 d .
O4 O 1.1127(6) 0.5071(3) 0.6671(4) 0.0347(13) Uani 1 1 d .
O5 O 0.5541(6) 0.0425(3) 0.8662(4) 0.0307(12) Uani 1 1 d .
O6 O 0.3562(6) -0.0529(3) 0.9120(3) 0.0300(12) Uani 1 1 d .
O1W O 0.5594(6) 0.2330(4) 0.9043(4) 0.0327(12) Uani 1 1 d D
O2W O 0.6923(6) 0.0273(3) 0.5847(4) 0.0383(13) Uani 1 1 d .
O3W O 0.5821(7) 0.4253(3) 0.8546(4) 0.0482(15) Uani 1 1 d .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Tb1 O2 76.14(15) 4_566 4_566
O3 Tb1 O4 76.06(16) 4_566 2_746
O2 Tb1 O4 152.15(16) 4_566 2_746
O3 Tb1 O1W 147.78(17) 4_566 .
O2 Tb1 O1W 71.65(16) 4_566 .
O4 Tb1 O1W 136.17(17) 2_746 .
O3 Tb1 O1 128.77(16) 4_566 .
O2 Tb1 O1 126.38(15) 4_566 .
O4 Tb1 O1 72.08(15) 2_746 .
O1W Tb1 O1 73.81(17) . .
O3 Tb1 O5 128.73(17) 4_566 .
O2 Tb1 O5 126.88(16) 4_566 .
O4 Tb1 O5 73.53(18) 2_746 .
O1W Tb1 O5 73.16(19) . .
O1 Tb1 O5 78.07(15) . .
O3 Tb1 O6 78.91(17) 4_566 3_657
O2 Tb1 O6 76.29(15) 4_566 3_657
O4 Tb1 O6 99.70(17) 2_746 3_657
O1W Tb1 O6 92.65(19) . 3_657
O1 Tb1 O6 144.88(15) . 3_657
O5 Tb1 O6 66.95(14) . 3_657
O3 Tb1 N2 84.31(17) 4_566 .
O2 Tb1 N2 74.09(16) 4_566 .
O4 Tb1 N2 101.68(18) 2_746 .
O1W Tb1 N2 87.59(19) . .
O1 Tb1 N2 64.67(15) . .
O5 Tb1 N2 141.68(16) . .
O6 Tb1 N2 148.67(15) 3_657 .
O2 C1 O1 123.0(6) . .
O2 C1 C2 122.3(6) . .
O1 C1 C2 114.6(5) . .
C3 C2 N2 109.9(5) . .
C3 C2 C1 133.7(6) . .
N2 C2 C1 116.4(5) . .
C2 C3 N1 105.5(5) . .
C2 C3 C4 135.5(6) . .
N1 C3 C4 118.4(5) . .
O3 C4 O4 124.8(6) . .
O3 C4 C3 118.5(6) . .
O4 C4 C3 116.5(5) . .
N2 C5 N1 111.2(6) . .
N2 C5 C6 127.7(6) . .
N1 C5 C6 120.8(6) . .
C7 C6 C9 117.2(6) . .
C7 C6 C5 119.4(6) . .
C9 C6 C5 123.3(6) . .
C8 C7 C6 119.4(7) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
N3 C8 C7 123.7(7) . .
N3 C8 H8 118.2 . .
C7 C8 H8 118.2 . .
C10 C9 C6 119.7(7) . .
C10 C9 H9 120.1 . .
C6 C9 H9 120.1 . .
N3 C10 C9 123.2(7) . .
N3 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
O5 C11 O6 126.9(6) . .
O5 C11 C11 116.7(8) . 3_657
O6 C11 C11 116.4(7) . 3_657
C5 N1 C3 108.1(5) . .
C5 N1 H1 134(4) . .
C3 N1 H1 117(4) . .
C5 N2 C2 105.2(5) . .
C5 N2 Tb1 138.3(4) . .
C2 N2 Tb1 114.4(4) . .
C10 N3 C8 116.7(6) . .
C1 O1 Tb1 125.8(4) . .
C1 O2 Tb1 151.3(4) . 4_565
C4 O3 Tb1 145.3(5) . 4_565
C4 O4 Tb1 139.1(4) . 2_756
C11 O5 Tb1 120.5(4) . .
C11 O6 Tb1 119.4(4) . 3_657
Tb1 O1W H1A 129(5) . .
Tb1 O1W H1B 113(5) . .
H1A O1W H1B 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.274(5) 4_566
Tb1 O2 2.341(4) 4_566
Tb1 O4 2.364(4) 2_746
Tb1 O1W 2.365(5) .
Tb1 O1 2.373(4) .
Tb1 O5 2.400(4) .
Tb1 O6 2.418(4) 3_657
Tb1 N2 2.536(5) .
C1 O2 1.246(6) .
C1 O1 1.261(7) .
C1 C2 1.483(8) .
C2 C3 1.365(9) .
C2 N2 1.391(7) .
C3 N1 1.375(7) .
C3 C4 1.479(8) .
C4 O3 1.258(7) .
C4 O4 1.254(7) .
C5 N2 1.327(8) .
C5 N1 1.347(8) .
C5 C6 1.468(9) .
C6 C7 1.382(10) .
C6 C9 1.395(9) .
C7 C8 1.373(10) .
C7 H7 0.9300 .
C8 N3 1.349(10) .
C8 H8 0.9300 .
C9 C10 1.377(10) .
C9 H9 0.9300 .
C10 N3 1.331(10) .
C10 H10 0.9300 .
C11 O5 1.240(7) .
C11 O6 1.257(8) .
C11 C11 1.541(12) 3_657
N1 H1 0.98(7) .
O2 Tb1 2.341(4) 4_565
O3 Tb1 2.274(5) 4_565
O4 Tb1 2.364(4) 2_756
O6 Tb1 2.418(4) 3_657
O1W H1A 0.84(2) .
O1W H1B 0.83(2) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 0.8(11) . .
O1 C1 C2 C3 178.9(7) . .
O2 C1 C2 N2 -179.6(5) . .
O1 C1 C2 N2 -1.4(8) . .
N2 C2 C3 N1 -0.6(7) . .
C1 C2 C3 N1 179.1(7) . .
N2 C2 C3 C4 169.8(7) . .
C1 C2 C3 C4 -10.5(13) . .
C2 C3 C4 O3 -5.2(12) . .
N1 C3 C4 O3 164.2(6) . .
C2 C3 C4 O4 178.4(7) . .
N1 C3 C4 O4 -12.1(9) . .
N2 C5 C6 C7 54.4(11) . .
N1 C5 C6 C7 -119.2(8) . .
N2 C5 C6 C9 -128.2(8) . .
N1 C5 C6 C9 58.2(10) . .
C9 C6 C7 C8 -1.2(10) . .
C5 C6 C7 C8 176.4(7) . .
C6 C7 C8 N3 1.2(12) . .
C7 C6 C9 C10 0.6(10) . .
C5 C6 C9 C10 -176.9(7) . .
C6 C9 C10 N3 0.1(12) . .
N2 C5 N1 C3 -1.7(8) . .
C6 C5 N1 C3 172.8(6) . .
C2 C3 N1 C5 1.4(7) . .
C4 C3 N1 C5 -171.0(6) . .
N1 C5 N2 C2 1.3(8) . .
C6 C5 N2 C2 -172.8(7) . .
N1 C5 N2 Tb1 -160.3(5) . .
C6 C5 N2 Tb1 25.6(12) . .
C3 C2 N2 C5 -0.5(7) . .
C1 C2 N2 C5 179.8(6) . .
C3 C2 N2 Tb1 166.2(4) . .
C1 C2 N2 Tb1 -13.5(7) . .
O3 Tb1 N2 C5 -46.2(7) 4_566 .
O2 Tb1 N2 C5 31.0(7) 4_566 .
O4 Tb1 N2 C5 -120.7(7) 2_746 .
O1W Tb1 N2 C5 102.6(7) . .
O1 Tb1 N2 C5 175.8(7) . .
O5 Tb1 N2 C5 161.2(6) . .
O6 Tb1 N2 C5 11.4(9) 3_657 .
O3 Tb1 N2 C2 153.3(4) 4_566 .
O2 Tb1 N2 C2 -129.5(4) 4_566 .
O4 Tb1 N2 C2 78.9(4) 2_746 .
O1W Tb1 N2 C2 -57.9(4) . .
O1 Tb1 N2 C2 15.3(4) . .
O5 Tb1 N2 C2 0.7(6) . .
O6 Tb1 N2 C2 -149.1(4) 3_657 .
C9 C10 N3 C8 -0.2(12) . .
C7 C8 N3 C10 -0.5(12) . .
O2 C1 O1 Tb1 -163.1(4) . .
C2 C1 O1 Tb1 18.7(7) . .
O3 Tb1 O1 C1 -77.7(5) 4_566 .
O2 Tb1 O1 C1 24.4(6) 4_566 .
O4 Tb1 O1 C1 -131.9(5) 2_746 .
O1W Tb1 O1 C1 76.0(5) . .
O5 Tb1 O1 C1 151.7(5) . .
O6 Tb1 O1 C1 146.8(4) 3_657 .
N2 Tb1 O1 C1 -19.1(5) . .
O1 C1 O2 Tb1 174.9(5) . 4_565
C2 C1 O2 Tb1 -7.0(12) . 4_565
O4 C4 O3 Tb1 -125.1(7) . 4_565
C3 C4 O3 Tb1 58.9(11) . 4_565
O3 C4 O4 Tb1 -0.4(12) . 2_756
C3 C4 O4 Tb1 175.7(5) . 2_756
O6 C11 O5 Tb1 -179.2(6) . .
C11 C11 O5 Tb1 0.0(10) 3_657 .
O3 Tb1 O5 C11 52.1(6) 4_566 .
O2 Tb1 O5 C11 -50.5(6) 4_566 .
O4 Tb1 O5 C11 108.1(5) 2_746 .
O1W Tb1 O5 C11 -100.9(5) . .
O1 Tb1 O5 C11 -177.3(5) . .
O6 Tb1 O5 C11 -0.4(5) 3_657 .
N2 Tb1 O5 C11 -163.9(5) . .
O5 C11 O6 Tb1 -179.7(6) . 3_657
C11 C11 O6 Tb1 1.1(10) 3_657 3_657
