#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:22:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180426 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209531.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_7209531
loop_
_publ_author_name
'Zhao, Xiao-Qing'
'Liu, Xu-Hui'
'Li, Ji-Jing'
'Zhao, Bin'
_publ_section_title
;
 Syntheses, structures, photoluminescence and magnetic properties of
 four-connected lanthanide--tricarboxylate coordination polymers
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3308
_journal_paper_doi               10.1039/c2ce26695d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C10 H11 O10 Tb'
_chemical_formula_weight         450.11
_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                 100.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9200(18)
_cell_length_b                   15.660(3)
_cell_length_c                   8.9500(18)
_cell_measurement_reflns_used    11782
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      3.24
_cell_volume                     1228.9(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_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      150(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω 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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         3908
_exptl_absorpt_coefficient_mu    5.809
_exptl_absorpt_correction_T_max  0.6536
_exptl_absorpt_correction_T_min  0.5424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0244P)²+5.0042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                1792
_reflns_number_total             2159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26695d.txt
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7209531
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 1.04785(4) 0.12630(3) 0.50629(4) 0.01589(14) Uani 1 1 d .
C1 C 0.6841(9) 0.0911(5) -0.0136(9) 0.0154(19) Uani 1 1 d U
C2 C 0.6768(9) 0.1333(6) 0.1229(9) 0.0181(18) Uani 1 1 d .
C3 C 0.5368(10) 0.1703(6) 0.1383(9) 0.023(2) Uani 1 1 d .
H3 H 0.5286 0.1970 0.2292 0.027 Uiso 1 1 calc R
C4 C 0.4120(10) 0.1679(6) 0.0229(10) 0.022(2) Uani 1 1 d U
H4 H 0.3206 0.1934 0.0343 0.026 Uiso 1 1 calc R
C5 C 0.4257(9) 0.1263(6) -0.1123(8) 0.0172(17) Uani 1 1 d .
C6 C 0.5606(9) 0.0868(5) -0.1291(9) 0.0189(19) Uani 1 1 d .
H6 H 0.5671 0.0576 -0.2182 0.023 Uiso 1 1 calc R
C7 C 0.8052(10) 0.1380(6) 0.2532(10) 0.020(2) Uani 1 1 d .
C8 C 0.2919(9) 0.1259(7) -0.2432(9) 0.0216(19) Uani 1 1 d .
C9 C 0.8341(11) 0.0018(6) -0.1508(10) 0.024(2) Uani 1 1 d .
H9A H 0.7357 -0.0235 -0.1910 0.029 Uiso 1 1 calc R
H9B H 0.9046 -0.0446 -0.1180 0.029 Uiso 1 1 calc R
C10 C 0.8881(9) 0.0489(5) -0.2769(10) 0.0180(19) Uani 1 1 d .
O1 O 0.9390(7) 0.1502(4) 0.2345(6) 0.0201(14) Uani 1 1 d .
O2 O 0.7806(6) 0.1312(4) 0.3879(6) 0.0263(14) Uani 1 1 d .
O3 O 0.9251(7) 0.0061(3) -0.3835(6) 0.0161(13) Uani 1 1 d .
O4 O 0.9103(7) 0.1269(4) -0.2691(6) 0.0273(14) Uani 1 1 d .
O5 O 0.2143(7) 0.1931(4) -0.2724(7) 0.0246(15) Uani 1 1 d .
O6 O 0.2612(7) 0.0608(4) -0.3236(7) 0.0278(16) Uani 1 1 d .
O7 O 0.8198(6) 0.0514(4) -0.0221(6) 0.0265(15) Uani 1 1 d .
O8 O 1.2529(7) 0.1590(4) 0.3860(7) 0.0254(15) Uani 1 1 d .
O9 O 1.0060(7) 0.2739(4) 0.4885(6) 0.0235(14) Uani 1 1 d .
O10 O 0.535(3) 0.1121(14) 0.506(3) 0.053(6) Uani 0.50 1 d P
O10' O 0.521(4) 0.0675(13) 0.469(3) 0.050(7) Uani 0.50 1 d P
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'
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
O9 Tb1 O8 83.2(2) . .
O9 Tb1 O3 148.97(19) . 3_755
O8 Tb1 O3 79.9(2) . 3_755
O9 Tb1 O2 78.9(2) . .
O8 Tb1 O2 125.4(2) . .
O3 Tb1 O2 90.0(2) 3_755 .
O9 Tb1 O6 123.7(2) . 1_656
O8 Tb1 O6 78.1(2) . 1_656
O3 Tb1 O6 77.8(2) 3_755 1_656
O2 Tb1 O6 151.5(2) . 1_656
O9 Tb1 O3 134.6(2) . 1_556
O8 Tb1 O3 142.2(2) . 1_556
O3 Tb1 O3 67.1(2) 3_755 1_556
O2 Tb1 O3 74.1(2) . 1_556
O6 Tb1 O3 77.4(2) 1_656 1_556
O9 Tb1 O1 75.83(19) . .
O8 Tb1 O1 73.4(2) . .
O3 Tb1 O1 74.50(18) 3_755 .
O2 Tb1 O1 52.36(19) . .
O6 Tb1 O1 143.0(2) 1_656 .
O3 Tb1 O1 112.62(18) 1_556 .
O9 Tb1 O5 72.7(2) . 1_656
O8 Tb1 O5 82.6(2) . 1_656
O3 Tb1 O5 129.82(19) 3_755 1_656
O2 Tb1 O5 137.1(2) . 1_656
O6 Tb1 O5 52.64(19) 1_656 1_656
O3 Tb1 O5 104.27(19) 1_556 1_656
O1 Tb1 O5 142.24(19) . 1_656
O9 Tb1 O4 87.5(2) . 1_556
O8 Tb1 O4 153.4(2) . 1_556
O3 Tb1 O4 118.25(19) 3_755 1_556
O2 Tb1 O4 76.53(19) . 1_556
O6 Tb1 O4 86.7(2) 1_656 1_556
O3 Tb1 O4 51.19(18) 1_556 1_556
O1 Tb1 O4 128.13(18) . 1_556
O5 Tb1 O4 70.81(19) 1_656 1_556
O9 Tb1 C8 98.4(3) . 1_656
O8 Tb1 C8 79.2(2) . 1_656
O3 Tb1 C8 103.7(2) 3_755 1_656
O2 Tb1 C8 154.1(2) . 1_656
O6 Tb1 C8 26.2(2) 1_656 1_656
O3 Tb1 C8 90.9(2) 1_556 1_656
O1 Tb1 C8 152.4(2) . 1_656
O5 Tb1 C8 26.5(2) 1_656 1_656
O4 Tb1 C8 77.6(2) 1_556 1_656
O9 Tb1 C10 111.7(2) . 1_556
O8 Tb1 C10 158.0(2) . 1_556
O3 Tb1 C10 92.8(2) 3_755 1_556
O2 Tb1 C10 74.9(2) . 1_556
O6 Tb1 C10 80.1(2) 1_656 1_556
O3 Tb1 C10 25.8(2) 1_556 1_556
O1 Tb1 C10 124.9(2) . 1_556
O5 Tb1 C10 86.4(2) 1_656 1_556
O4 Tb1 C10 25.4(2) 1_556 1_556
C8 Tb1 C10 82.5(2) 1_656 1_556
C6 C1 O7 122.1(7) . .
C6 C1 C2 121.5(8) . .
O7 C1 C2 116.3(7) . .
C1 C2 C3 117.6(7) . .
C1 C2 C7 123.9(8) . .
C3 C2 C7 118.4(7) . .
C4 C3 C2 121.8(8) . .
C3 C4 C5 118.4(8) . .
C6 C5 C4 121.1(7) . .
C6 C5 C8 119.5(7) . .
C4 C5 C8 119.4(8) . .
C1 C6 C5 119.4(8) . .
O1 C7 O2 118.4(7) . .
O1 C7 C2 121.5(8) . .
O2 C7 C2 120.1(8) . .
O6 C8 O5 120.5(7) . .
O6 C8 C5 120.5(9) . .
O5 C8 C5 118.9(8) . .
O6 C8 Tb1 59.2(4) . 1_454
O5 C8 Tb1 61.3(4) . 1_454
C5 C8 Tb1 178.3(6) . 1_454
O7 C9 C10 115.6(7) . .
O4 C10 O3 120.5(8) . .
O4 C10 C9 120.9(8) . .
O3 C10 C9 118.3(7) . .
O4 C10 Tb1 61.9(4) . 1_554
O3 C10 Tb1 58.8(4) . 1_554
C9 C10 Tb1 169.1(6) . 1_554
C7 O1 Tb1 93.3(5) . .
C7 O2 Tb1 95.2(5) . .
C10 O3 Tb1 151.3(5) . 3_755
C10 O3 Tb1 95.4(5) . 1_554
Tb1 O3 Tb1 112.9(2) 3_755 1_554
C10 O4 Tb1 92.7(5) . 1_554
C8 O5 Tb1 92.2(5) . 1_454
C8 O6 Tb1 94.6(5) . 1_454
C1 O7 C9 120.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O9 2.342(6) .
Tb1 O8 2.343(6) .
Tb1 O3 2.380(5) 3_755
Tb1 O2 2.425(5) .
Tb1 O6 2.435(6) 1_656
Tb1 O3 2.472(5) 1_556
Tb1 O1 2.476(5) .
Tb1 O5 2.478(6) 1_656
Tb1 O4 2.540(6) 1_556
Tb1 C8 2.824(8) 1_656
Tb1 C10 2.877(8) 1_556
C1 C6 1.366(11) .
C1 O7 1.375(9) .
C1 C2 1.401(11) .
C2 C3 1.405(12) .
C2 C7 1.478(11) .
C3 C4 1.373(12) .
C4 C5 1.399(12) .
C5 C6 1.385(11) .
C5 C8 1.511(10) .
C7 O1 1.249(10) .
C7 O2 1.269(10) .
C8 O6 1.249(11) .
C8 O5 1.260(11) .
C8 Tb1 2.824(8) 1_454
C9 O7 1.415(10) .
C9 C10 1.501(12) .
C10 O4 1.237(10) .
C10 O3 1.258(10) .
C10 Tb1 2.877(8) 1_554
O3 Tb1 2.380(5) 3_755
O3 Tb1 2.472(5) 1_554
O4 Tb1 2.540(6) 1_554
O5 Tb1 2.478(6) 1_454
O6 Tb1 2.435(6) 1_454
O10 O10' 0.77(3) .
