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#$Date: 2021-04-26 09:58:47 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562069.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.
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data_1562069
loop_
_publ_author_name
'Greig, Natalie E.'
'Einkauf, Jeffrey D.'
'Clark, Jessica M.'
'Corcoran, Eric J.'
'Karram, Joseph P.'
'Kent, Charles A.'
'Eugene, Vadine E.'
'Chan, Benny C.'
'de Lill, Daniel T.'
_publ_section_title
;
 Luminescent lanthanide coordination polymers synthesized via in-situ
 hydrolysis of dimethyl-3,4-furandicarboxylate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              402
_journal_page_last               409
_journal_paper_doi               10.1016/j.jssc.2015.01.014
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'C12 H7 O11 Tb'
_chemical_formula_sum            'C12 H7 O11 Tb'
_chemical_formula_weight         486.10
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0789(15)
_cell_length_b                   9.2997(9)
_cell_length_c                   20.287(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.621
_cell_measurement_theta_min      5.403
_cell_volume                     2844.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30125
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    5.032
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0298
_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)+(0.0226P)²+9.7799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2536
_reflns_number_total             3438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-402.cif
_cod_data_source_block           Tb
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_original_sg_symbol_H-M      pbca
_cod_database_code               1562069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.127070(12) 0.516844(19) 0.011490(10) 0.01072(7) Uani 1 1 d . . .
O1 O 0.12354(18) 0.2675(3) 0.05495(15) 0.0136(6) Uani 1 1 d . . .
O4 O 0.05392(18) 0.5442(3) 0.11336(15) 0.0142(6) Uani 1 1 d . . .
O9 O 0.2365(2) 0.5863(4) 0.09065(19) 0.0244(8) Uani 1 1 d . . .
C1 C 0.0416(3) 0.2497(4) 0.0428(2) 0.0119(8) Uani 1 1 d . . .
C10 C -0.0038(3) 0.1192(5) 0.0660(2) 0.0145(9) Uani 1 1 d . . .
C11 C 0.0417(3) 0.0074(5) 0.0933(2) 0.0161(9) Uani 1 1 d . . .
H11 H 0.1039 0.0072 0.1009 0.019 Uiso 1 1 calc R . .
C3 C -0.0343(3) 0.6332(5) 0.1996(2) 0.0160(9) Uani 1 1 d . . .
O11 O -0.2320(2) 0.5562(5) 0.17798(19) 0.0494(13) Uani 1 1 d . . .
H9 H -0.1889 0.5475 0.1521 0.074 Uiso 1 1 calc R . .
C2 C -0.0234(3) 0.5647(5) 0.1344(2) 0.0135(9) Uani 1 1 d . . .
C4 C -0.1130(3) 0.6681(5) 0.2377(2) 0.0204(10) Uani 1 1 d . . .
C9 C 0.0335(3) 0.6976(5) 0.2321(2) 0.0188(10) Uani 1 1 d . . .
H1 H 0.0939 0.6924 0.2189 0.023 Uiso 1 1 calc R . .
C5 C -0.2059(3) 0.6233(7) 0.2322(3) 0.0356(14) Uani 1 1 d . . .
O5 O 0.0041(2) 0.7705(4) 0.28595(17) 0.0248(8) Uani 1 1 d . . .
C8 C -0.0853(3) 0.7510(6) 0.2879(3) 0.0266(11) Uani 1 1 d . . .
H8 H -0.1232 0.7909 0.3205 0.032 Uiso 1 1 calc R . .
O6 O -0.0132(2) -0.1036(3) 0.10810(17) 0.0212(7) Uani 1 1 d . . .
O10 O -0.2596(2) 0.6450(6) 0.27633(18) 0.0487(12) Uani 1 1 d . . .
O2 O 0.00038(18) 0.3459(3) 0.01012(15) 0.0132(6) Uani 1 1 d . . .
C13 C -0.0955(3) 0.0725(5) 0.0636(2) 0.0136(9) Uani 1 1 d . . .
C14 C -0.1780(3) 0.1432(4) 0.0401(2) 0.0137(9) Uani 1 1 d . . .
C12 C -0.0964(3) -0.0612(5) 0.0897(2) 0.0171(10) Uani 1 1 d . . .
H12 H -0.1482 -0.1183 0.0946 0.021 Uiso 1 1 calc R . .
O7 O 0.25520(19) 0.4376(3) -0.03362(16) 0.0185(7) Uani 1 1 d . . .
O8 O 0.17983(19) 0.7247(3) -0.02934(17) 0.0223(8) Uani 1 1 d . . .
O3 O 0.09361(19) 0.4635(3) -0.10183(16) 0.0177(7) Uani 1 1 d . . .
HW1 H 0.273(4) 0.641(6) 0.080(3) 0.032(17) Uiso 1 1 d . . .
HW2 H 0.233(5) 0.601(8) 0.135(4) 0.07(3) Uiso 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'
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
O8 Tb1 O7 80.14(11) . .
O8 Tb1 O2 75.72(10) . 5_565
O7 Tb1 O2 143.20(11) . 5_565
O8 Tb1 O4 113.32(11) . .
O7 Tb1 O4 142.19(11) . .
O2 Tb1 O4 73.86(10) 5_565 .
O8 Tb1 O9 76.77(13) . .
O7 Tb1 O9 76.72(12) . .
O2 Tb1 O9 122.90(12) 5_565 .
O4 Tb1 O9 72.83(12) . .
O8 Tb1 O3 84.23(12) . .
O7 Tb1 O3 74.05(11) . .
O2 Tb1 O3 76.23(10) 5_565 .
O4 Tb1 O3 139.67(10) . .
O9 Tb1 O3 147.38(12) . .
O8 Tb1 O1 160.37(10) . .
O7 Tb1 O1 81.81(10) . .
O2 Tb1 O1 123.84(9) 5_565 .
O4 Tb1 O1 77.24(10) . .
O9 Tb1 O1 91.63(12) . .
O3 Tb1 O1 98.19(10) . .
O8 Tb1 O2 144.86(10) . .
O7 Tb1 O2 116.34(10) . .
O2 Tb1 O2 73.55(11) 5_565 .
O4 Tb1 O2 73.68(10) . .
O9 Tb1 O2 135.27(12) . .
O3 Tb1 O2 72.32(10) . .
O1 Tb1 O2 52.39(9) . .
O8 Tb1 C1 169.94(12) . .
O7 Tb1 C1 101.03(11) . .
O2 Tb1 C1 98.30(11) 5_565 .
O4 Tb1 C1 71.88(11) . .
O9 Tb1 C1 113.27(13) . .
O3 Tb1 C1 86.49(11) . .
O1 Tb1 C1 26.22(10) . .
O2 Tb1 C1 26.30(10) . .
O8 Tb1 Tb1 112.04(7) . 5_565
O7 Tb1 Tb1 140.38(8) . 5_565
O2 Tb1 Tb1 37.99(7) 5_565 5_565
O4 Tb1 Tb1 69.58(7) . 5_565
O9 Tb1 Tb1 141.75(9) . 5_565
O3 Tb1 Tb1 70.17(7) . 5_565
O1 Tb1 Tb1 86.90(6) . 5_565
O2 Tb1 Tb1 35.56(6) . 5_565
C1 Tb1 Tb1 60.80(8) . 5_565
C1 O1 Tb1 94.2(2) . .
C2 O4 Tb1 138.5(3) . .
Tb1 O9 HW1 119(4) . .
Tb1 O9 HW2 131(5) . .
HW1 O9 HW2 102(6) . .
O2 C1 O1 118.9(4) . .
O2 C1 C10 121.3(4) . .
O1 C1 C10 119.8(4) . .
O2 C1 Tb1 59.8(2) . .
O1 C1 Tb1 59.6(2) . .
C10 C1 Tb1 173.8(3) . .
C11 C10 C13 105.4(4) . .
C11 C10 C1 121.7(4) . .
C13 C10 C1 132.8(4) . .
O6 C11 C10 111.3(4) . .
O6 C11 H11 124.4 . .
C10 C11 H11 124.4 . .
C9 C3 C4 105.0(4) . .
C9 C3 C2 122.8(4) . .
C4 C3 C2 131.5(4) . .
C5 O11 H9 109.5 . .
O4 C2 O3 124.2(4) . 5_565
O4 C2 C3 118.2(4) . .
O3 C2 C3 117.5(4) 5_565 .
C8 C4 C3 106.1(4) . .
C8 C4 C5 121.2(4) . .
C3 C4 C5 132.6(5) . .
C3 C9 O5 111.3(4) . .
C3 C9 H1 124.3 . .
O5 C9 H1 124.3 . .
O10 C5 O11 119.2(5) . .
O10 C5 C4 122.0(5) . .
O11 C5 C4 118.8(4) . .
C9 O5 C8 106.3(4) . .
C4 C8 O5 111.2(4) . .
C4 C8 H8 124.4 . .
O5 C8 H8 124.4 . .
C11 O6 C12 106.3(3) . .
C1 O2 Tb1 151.3(3) . 5_565
C1 O2 Tb1 93.9(2) . .
Tb1 O2 Tb1 106.45(11) 5_565 .
C12 C13 C10 105.8(4) . .
C12 C13 C14 121.6(4) . .
C10 C13 C14 132.6(4) . .
O8 C14 O7 123.4(4) 5_565 4_455
O8 C14 C13 120.7(4) 5_565 .
O7 C14 C13 115.9(4) 4_455 .
C13 C12 O6 111.3(4) . .
C13 C12 H12 124.4 . .
O6 C12 H12 124.4 . .
C14 O7 Tb1 156.5(3) 4 .
C14 O8 Tb1 154.6(3) 5_565 .
C2 O3 Tb1 135.4(3) 5_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O8 2.249(3) .
Tb1 O7 2.261(3) .
Tb1 O2 2.349(3) 5_565
Tb1 O4 2.356(3) .
Tb1 O9 2.391(3) .
Tb1 O3 2.405(3) .
Tb1 O1 2.482(3) .
Tb1 O2 2.486(3) .
Tb1 C1 2.870(4) .
Tb1 Tb1 3.8731(5) 5_565
O1 C1 1.271(5) .
O4 C2 1.257(5) .
O9 HW1 0.78(6) .
O9 HW2 0.91(7) .
C1 O2 1.274(5) .
C1 C10 1.470(6) .
C10 C11 1.363(6) .
C10 C13 1.451(6) .
C11 O6 1.357(5) .
C11 H11 0.9500 .
C3 C9 1.356(6) .
C3 C4 1.452(6) .
C3 C2 1.477(6) .
O11 C5 1.324(6) .
O11 H9 0.8400 .
C2 O3 1.275(5) 5_565
C4 C8 1.344(7) .
C4 C5 1.466(7) .
C9 O5 1.360(6) .
C9 H1 0.9500 .
C5 O10 1.225(6) .
O5 C8 1.360(6) .
C8 H8 0.9500 .
O6 C12 1.367(5) .
O2 Tb1 2.349(3) 5_565
C13 C12 1.352(6) .
C13 C14 1.486(6) .
C14 O8 1.247(5) 5_565
C14 O7 1.263(5) 4_455
C12 H12 0.9500 .
O7 C14 1.263(5) 4
O8 C14 1.247(5) 5_565
O3 C2 1.275(5) 5_565
