#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:36:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180400 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/69/7206964.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_7206964
loop_
_publ_author_name
'Sun, Hao-Ling'
'Wang, Xiang-Li'
'Jia, Li'
'Cao, Wei'
'Wang, Ke-Zhi'
'Du, Miao'
_publ_section_title
;
 Lanthanide-pyridyl-2,5-dicarboxylate N-oxide frameworks with rutile
 topology
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              512
_journal_paper_doi               10.1039/c1ce05698k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C9 H8 N O8 Tb'
_chemical_formula_weight         417.08
_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                90.00
_cell_angle_beta                 96.6790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.75670(10)
_cell_length_b                   14.7443(2)
_cell_length_c                   8.39190(10)
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.81
_cell_volume                     1199.03(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5156
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    5.934
_exptl_absorpt_correction_T_max  0.7172
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+0.9747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                2418
_reflns_number_total             2736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05698k.txt
_cod_data_source_block           Tb
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        1199.03(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206964
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
C1 C 0.2893(3) 0.2565(2) 0.2883(4) 0.0192(7) Uani 1 1 d .
C2 C 0.4280(3) 0.2930(2) 0.2533(4) 0.0196(7) Uani 1 1 d .
C3 C 0.5480(4) 0.2438(3) 0.2871(5) 0.0278(9) Uani 1 1 d .
H3 H 0.5432 0.1860 0.3305 0.033 Uiso 1 1 calc R
C4 C 0.6756(4) 0.2776(3) 0.2587(5) 0.0272(9) Uani 1 1 d .
H4 H 0.7549 0.2424 0.2777 0.033 Uiso 1 1 calc R
C5 C 0.6813(3) 0.3653(2) 0.2010(4) 0.0183(7) Uani 1 1 d .
C6 C 0.8114(3) 0.4142(2) 0.1691(4) 0.0180(7) Uani 1 1 d .
C7 C 0.5605(3) 0.4137(2) 0.1693(4) 0.0187(7) Uani 1 1 d .
H7 H 0.5645 0.4730 0.1323 0.022 Uiso 1 1 calc R
C8 C -0.0826(4) 0.4359(2) -0.2735(4) 0.0200(7) Uani 1 1 d .
C9 C -0.1750(5) 0.4698(4) -0.4148(6) 0.0522(15) Uani 1 1 d .
H9A H -0.1537 0.5322 -0.4341 0.078 Uiso 1 1 calc R
H9B H -0.2693 0.4649 -0.3938 0.078 Uiso 1 1 calc R
H9C H -0.1614 0.4342 -0.5074 0.078 Uiso 1 1 calc R
Tb1 Tb 0.112783(14) 0.386794(10) 0.002162(19) 0.01310(6) Uani 1 1 d .
N1 N 0.4365(3) 0.37790(19) 0.1901(4) 0.0165(6) Uani 1 1 d .
O1 O 0.3283(2) 0.43040(17) 0.1519(3) 0.0236(6) Uani 1 1 d .
O2 O 0.1819(2) 0.28938(19) 0.2173(4) 0.0308(7) Uani 1 1 d .
O3 O 0.2943(2) 0.19417(18) 0.3896(3) 0.0248(6) Uani 1 1 d .
O4 O 0.9190(2) 0.36835(17) 0.1656(3) 0.0240(6) Uani 1 1 d .
O5 O 0.7980(2) 0.49821(16) 0.1488(3) 0.0201(5) Uani 1 1 d .
O6 O 0.0000(3) 0.37284(17) -0.2878(3) 0.0275(6) Uani 1 1 d .
O7 O -0.0004(3) 0.24302(18) -0.0468(3) 0.0261(6) Uani 1 1 d D
H7A H 0.016(6) 0.211(3) -0.141(4) 0.075(14) Uiso 1 1 d D
H7B H 0.001(6) 0.199(3) 0.036(4) 0.075(14) Uiso 1 1 d D
O8 O -0.0874(2) 0.47165(16) -0.1361(3) 0.0184(5) 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
O2 C1 O3 125.3(3) . .
O2 C1 C2 119.4(3) . .
O3 C1 C2 115.4(3) . .
N1 C2 C3 118.3(3) . .
N1 C2 C1 119.8(3) . .
C3 C2 C1 122.0(3) . .
C2 C3 C4 122.2(4) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 118.0(3) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C7 C5 C4 118.9(3) . .
C7 C5 C6 115.9(3) . .
C4 C5 C6 125.2(3) . .
O4 C6 O5 127.2(3) . .
O4 C6 C5 118.1(3) . .
O5 C6 C5 114.8(3) . .
N1 C7 C5 122.2(3) . .
N1 C7 H7 118.9 . .
C5 C7 H7 118.9 . .
O6 C8 O8 119.3(3) . .
O6 C8 C9 120.8(4) . .
O8 C8 C9 119.9(4) . .
O6 C8 Tb1 61.33(19) . .
O8 C8 Tb1 58.23(17) . .
C9 C8 Tb1 174.3(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O5 Tb1 O2 140.17(8) 3_665 .
O5 Tb1 O8 71.86(9) 3_665 3_565
O2 Tb1 O8 102.04(10) . 3_565
O5 Tb1 O7 137.53(9) 3_665 .
O2 Tb1 O7 71.14(10) . .
O8 Tb1 O7 141.06(9) 3_565 .
O5 Tb1 O1 74.48(9) 3_665 .
O2 Tb1 O1 66.80(9) . .
O8 Tb1 O1 69.78(8) 3_565 .
O7 Tb1 O1 132.90(9) . .
O5 Tb1 O3 79.11(9) 3_665 4_565
O2 Tb1 O3 80.79(10) . 4_565
O8 Tb1 O3 137.19(8) 3_565 4_565
O7 Tb1 O3 80.82(9) . 4_565
O1 Tb1 O3 72.58(8) . 4_565
O5 Tb1 O4 137.24(8) 3_665 1_455
O2 Tb1 O4 71.10(9) . 1_455
O8 Tb1 O4 73.07(8) 3_565 1_455
O7 Tb1 O4 68.45(9) . 1_455
O1 Tb1 O4 114.65(9) . 1_455
O3 Tb1 O4 143.46(9) 4_565 1_455
O5 Tb1 O8 72.85(8) 3_665 .
O2 Tb1 O8 143.78(9) . .
O8 Tb1 O8 70.29(9) 3_565 .
O7 Tb1 O8 92.50(9) . .
O1 Tb1 O8 134.35(8) . .
O3 Tb1 O8 129.56(8) 4_565 .
O4 Tb1 O8 72.85(8) 1_455 .
O5 Tb1 O6 71.92(9) 3_665 .
O2 Tb1 O6 137.43(9) . .
O8 Tb1 O6 117.34(8) 3_565 .
O7 Tb1 O6 68.18(9) . .
O1 Tb1 O6 140.36(9) . .
O3 Tb1 O6 80.92(8) 4_565 .
O4 Tb1 O6 104.26(9) 1_455 .
O8 Tb1 O6 50.97(8) . .
O5 Tb1 C8 68.93(9) 3_665 .
O2 Tb1 C8 150.15(9) . .
O8 Tb1 C8 93.56(9) 3_565 .
O7 Tb1 C8 80.70(10) . .
O1 Tb1 C8 143.03(10) . .
O3 Tb1 C8 104.72(10) 4_565 .
O4 Tb1 C8 89.77(9) 1_455 .
O8 Tb1 C8 25.78(9) . .
O6 Tb1 C8 25.27(9) . .
O5 Tb1 Tb1 68.25(6) 3_665 3_565
O2 Tb1 Tb1 128.88(8) . 3_565
O8 Tb1 Tb1 35.91(5) 3_565 3_565
O7 Tb1 Tb1 119.58(7) . 3_565
O1 Tb1 Tb1 103.20(6) . 3_565
O3 Tb1 Tb1 146.80(7) 4_565 3_565
O4 Tb1 Tb1 69.00(6) 1_455 3_565
O8 Tb1 Tb1 34.38(5) . 3_565
O6 Tb1 Tb1 83.29(5) . 3_565
C8 Tb1 Tb1 58.41(7) . 3_565
O1 N1 C7 116.3(3) . .
O1 N1 C2 123.4(3) . .
C7 N1 C2 120.3(3) . .
N1 O1 Tb1 126.58(19) . .
C1 O2 Tb1 139.5(2) . .
C1 O3 Tb1 131.1(2) . 4_566
C6 O4 Tb1 130.5(2) . 1_655
C6 O5 Tb1 138.4(2) . 3_665
C8 O6 Tb1 93.4(2) . .
Tb1 O7 H7A 118(3) . .
Tb1 O7 H7B 121(3) . .
H7A O7 H7B 106(3) . .
C8 O8 Tb1 143.3(2) . 3_565
C8 O8 Tb1 96.0(2) . .
Tb1 O8 Tb1 109.71(9) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.242(4) .
C1 O3 1.249(4) .
C1 C2 1.516(5) .
C2 N1 1.366(4) .
C2 C3 1.379(5) .
C3 C4 1.388(5) .
C3 H3 0.9300 .
C4 C5 1.385(5) .
C4 H4 0.9300 .
C5 C7 1.377(5) .
C5 C6 1.511(5) .
C6 O4 1.252(4) .
C6 O5 1.255(4) .
C7 N1 1.350(4) .
C7 H7 0.9300 .
C8 O6 1.246(4) .
C8 O8 1.274(4) .
C8 C9 1.490(5) .
C8 Tb1 2.913(4) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
Tb1 O5 2.344(2) 3_665
Tb1 O2 2.344(3) .
Tb1 O8 2.397(2) 3_565
Tb1 O7 2.404(3) .
Tb1 O1 2.408(2) .
Tb1 O3 2.417(2) 4_565
Tb1 O4 2.477(3) 1_455
Tb1 O8 2.490(2) .
Tb1 O6 2.560(3) .
Tb1 Tb1 3.9963(3) 3_565
N1 O1 1.318(3) .
O3 Tb1 2.417(2) 4_566
O4 Tb1 2.477(3) 1_655
O5 Tb1 2.344(2) 3_665
O7 H7A 0.944(19) .
O7 H7B 0.950(19) .
O8 Tb1 2.397(2) 3_565
