#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:15:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010296.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_7010296
loop_
_publ_author_name
'Seward, Corey'
'Hu, Nan-Xing'
'Wang, Suning'
_publ_section_title
;
 1-D Chain and 3-D grid green luminescent terbium(III) coordination
 polymers: {Tb(O2CPh)3(CH3OH)2(H2O)}n and {Tb2(O2CPh)6(4,4'-bipy)}n
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              134
_journal_paper_doi               10.1039/b007866m
_journal_year                    2001
_chemical_formula_sum            'C34.67 H25.33 N1.33 O8 Tb1.33'
_chemical_formula_weight         800.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.247(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   16.2103(14)
_cell_length_b                   17.7707(16)
_cell_length_c                   17.6211(13)
_cell_measurement_temperature    298(2)
_cell_volume                     4820.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12319
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.975
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0356
_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)+(0.0190P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                2147
_reflns_number_total             3485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007866m.txt
_cod_data_source_block           cs034
_cod_database_code               7010296
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'
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
Tb Tb -0.03780(2) -0.04840(2) 0.345281(18) 0.05031(14) Uani 1 1 d . . .
N1 N -0.1279(5) -0.1353(4) 0.4101(3) 0.071(2) Uani 1 1 d . . .
O1 O -0.0257(3) -0.1687(3) 0.3019(3) 0.0676(16) Uani 1 1 d . . .
C1 C 0.0000 -0.2022(6) 0.2500 0.061(3) Uani 1 2 d S . .
O2 O -0.1820(3) -0.0401(3) 0.2568(3) 0.0812(17) Uani 1 1 d . . .
C2 C 0.0000 -0.2837(8) 0.2500 0.101(5) Uani 1 2 d S . .
O3 O -0.0920(3) -0.0442(3) 0.1879(3) 0.0611(13) Uani 1 1 d . . .
C3 C -0.0044(10) -0.3219(7) 0.3134(8) 0.170(6) Uani 1 1 d . . .
H3 H -0.0110 -0.2963 0.3572 0.205 Uiso 1 1 calc R . .
O4 O -0.0940(3) 0.0254(3) 0.4230(3) 0.0659(16) Uani 1 1 d . . .
C4 C 0.001(3) -0.3998(11) 0.3145(19) 0.37(2) Uani 1 1 d . . .
H4 H 0.0053 -0.4265 0.3610 0.443 Uiso 1 1 calc R . .
O5 O 0.0589(3) -0.0829(3) 0.4617(3) 0.0659(15) Uani 1 1 d . . .
C5 C 0.0000 -0.4350(19) 0.2500 0.45(5) Uani 1 2 d S . .
H5 H 0.0000 -0.4873 0.2500 0.540 Uiso 1 2 calc SR . .
O6 O -0.0208(3) 0.0742(3) 0.3048(3) 0.0644(16) Uani 1 1 d . . .
C6 C -0.1664(6) -0.0324(4) 0.1926(4) 0.060(2) Uani 1 1 d . . .
C7 C -0.2376(6) -0.0077(6) 0.1207(5) 0.077(3) Uani 1 1 d . . .
C8 C -0.3091(11) 0.0106(18) 0.1307(9) 0.41(2) Uani 1 1 d . . .
H8 H -0.3155 0.0053 0.1811 0.496 Uiso 1 1 calc R . .
C9 C -0.3817(18) 0.040(2) 0.0653(14) 0.58(4) Uani 1 1 d . . .
H9 H -0.4316 0.0558 0.0757 0.696 Uiso 1 1 calc R . .
C10 C -0.3778(11) 0.0438(15) -0.0125(12) 0.289(14) Uani 1 1 d . . .
H10 H -0.4229 0.0621 -0.0553 0.347 Uiso 1 1 calc R . .
C11 C -0.3063(10) 0.0199(7) -0.0188(6) 0.141(5) Uani 1 1 d . . .
H11 H -0.2994 0.0188 -0.0692 0.169 Uiso 1 1 calc R . .
C12 C -0.2357(7) -0.0053(7) 0.0483(6) 0.133(5) Uani 1 1 d . . .
H12 H -0.1851 -0.0210 0.0387 0.159 Uiso 1 1 calc R . .
C13 C -0.0993(5) 0.0802(5) 0.4649(4) 0.053(2) Uani 1 1 d . . .
C14 C -0.1545(5) 0.1448(5) 0.4279(5) 0.064(2) Uani 1 1 d . . .
C15 C -0.2118(6) 0.1387(6) 0.3527(6) 0.096(3) Uani 1 1 d . . .
H15 H -0.2169 0.0941 0.3239 0.116 Uiso 1 1 calc R . .
C16 C -0.2622(9) 0.2011(10) 0.3203(7) 0.145(6) Uani 1 1 d . . .
H16 H -0.3029 0.1980 0.2697 0.174 Uiso 1 1 calc R . .
C17 C -0.2528(11) 0.2639(9) 0.3603(10) 0.167(8) Uani 1 1 d . . .
H17 H -0.2873 0.3046 0.3366 0.200 Uiso 1 1 calc R . .
C18 C -0.1963(10) 0.2730(8) 0.4333(8) 0.145(6) Uani 1 1 d . . .
H18 H -0.1908 0.3188 0.4600 0.174 Uiso 1 1 calc R . .
C19 C -0.1465(7) 0.2116(6) 0.4674(6) 0.101(3) Uani 1 1 d . . .
H19 H -0.1066 0.2159 0.5183 0.121 Uiso 1 1 calc R . .
C20 C -0.1915(8) -0.1754(6) 0.3689(5) 0.130(5) Uani 1 1 d . . .
H20 H -0.2046 -0.1745 0.3136 0.156 Uiso 1 1 calc R . .
C21 C -0.2425(8) -0.2203(6) 0.4008(5) 0.150(6) Uani 1 1 d . . .
H21 H -0.2898 -0.2462 0.3673 0.180 Uiso 1 1 calc R . .
C22 C -0.2227(6) -0.2261(5) 0.4819(4) 0.070(2) Uani 1 1 d . . .
C23 C -0.1573(6) -0.1831(5) 0.5236(5) 0.088(3) Uani 1 1 d . . .
H23 H -0.1426 -0.1824 0.5791 0.106 Uiso 1 1 calc R . .
C24 C -0.1112(6) -0.1401(6) 0.4873(4) 0.096(3) Uani 1 1 d . . .
H24 H -0.0649 -0.1123 0.5196 0.115 Uiso 1 1 calc R . .
C25 C 0.0000 0.1059(7) 0.2500 0.059(3) Uani 1 2 d S . .
C26 C 0.0000 0.1910(6) 0.2500 0.061(3) Uani 1 2 d S . .
C27 C -0.0349(7) 0.2302(6) 0.2981(5) 0.095(3) Uani 1 1 d . . .
H27 H -0.0587 0.2043 0.3321 0.114 Uiso 1 1 calc R . .
C28 C -0.0360(9) 0.3079(6) 0.2979(7) 0.139(5) Uani 1 1 d . . .
H28 H -0.0615 0.3336 0.3307 0.166 Uiso 1 1 calc R . .
C29 C 0.0000 0.3468(10) 0.2500 0.163(8) Uani 1 2 d S . .
H29 H 0.0000 0.3991 0.2500 0.195 Uiso 1 2 calc SR . .
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
_geom_angle_publ_flag
O5 Tb O4 84.51(17) . . ?
O5 Tb O1 86.69(18) . . ?
O4 Tb O1 145.66(17) . . ?
O5 Tb O6 114.77(18) . . ?
O4 Tb O6 75.82(16) . . ?
O1 Tb O6 137.29(15) . . ?
O5 Tb O3 79.20(16) . 2 ?
O4 Tb O3 133.35(18) . 2 ?
O1 Tb O3 76.76(18) . 2 ?
O6 Tb O3 72.19(18) . 2 ?
O5 Tb O2 151.67(17) . . ?
O4 Tb O2 82.07(18) . . ?
O1 Tb O2 90.46(19) . . ?
O6 Tb O2 85.87(19) . . ?
O3 Tb O2 127.45(15) 2 . ?
O5 Tb N1 76.4(2) . . ?
O4 Tb N1 72.27(19) . . ?
O1 Tb N1 73.41(18) . . ?
O6 Tb N1 144.9(2) . . ?
O3 Tb N1 142.2(2) 2 . ?
O2 Tb N1 75.8(2) . . ?
O5 Tb O3 151.38(16) . . ?
O4 Tb O3 123.45(17) . . ?
O1 Tb O3 73.21(16) . . ?
O6 Tb O3 71.59(16) . . ?
O3 Tb O3 76.53(17) 2 . ?
O2 Tb O3 51.11(15) . . ?
N1 Tb O3 115.35(18) . . ?
O5 Tb C6 169.8(2) . . ?
O4 Tb C6 101.4(2) . . ?
O1 Tb C6 83.8(2) . . ?
O6 Tb C6 75.0(2) . . ?
O3 Tb C6 102.0(2) 2 . ?
O2 Tb C6 25.43(19) . . ?
N1 Tb C6 97.3(2) . . ?
O3 Tb C6 25.97(16) . . ?
O5 Tb Tb 117.87(12) . 2 ?
O4 Tb Tb 143.61(12) . 2 ?
O1 Tb Tb 68.45(11) . 2 ?
O6 Tb Tb 68.86(11) . 2 ?
O3 Tb Tb 40.87(11) 2 2 ?
O2 Tb Tb 86.87(11) . 2 ?
N1 Tb Tb 137.74(14) . 2 ?
O3 Tb Tb 35.76(11) . 2 ?
C6 Tb Tb 61.59(17) . 2 ?
C20 N1 C24 115.1(7) . . ?
C20 N1 Tb 122.8(5) . . ?
C24 N1 Tb 122.1(6) . . ?
C1 O1 Tb 139.4(6) . . ?
O1 C1 O1 123.8(10) . 2 ?
O1 C1 C2 118.1(5) . . ?
O1 C1 C2 118.1(5) 2 . ?
C6 O2 Tb 99.5(5) . . ?
C3 C2 C3 118.6(16) 2 . ?
C3 C2 C1 120.7(8) 2 . ?
C3 C2 C1 120.7(8) . . ?
C6 O3 Tb 167.4(5) . 2 ?
C6 O3 Tb 86.9(4) . . ?
Tb O3 Tb 103.36(17) 2 . ?
C2 C3 C4 120.1(18) . . ?
C13 O4 Tb 157.4(5) . . ?
C5 C4 C3 119(3) . . ?
C13 O5 Tb 157.3(5) 5_556 . ?
C4 C5 C4 122(4) . 2 ?
C25 O6 Tb 137.9(6) . . ?
O2 C6 O3 121.2(7) . . ?
O2 C6 C7 118.8(8) . . ?
O3 C6 C7 120.0(6) . . ?
O2 C6 Tb 55.1(4) . . ?
O3 C6 Tb 67.2(4) . . ?
C7 C6 Tb 166.9(6) . . ?
C8 C7 C12 115.9(11) . . ?
C8 C7 C6 117.2(10) . . ?
C12 C7 C6 126.8(9) . . ?
C7 C8 C9 121.7(16) . . ?
C10 C9 C8 121.5(19) . . ?
C11 C10 C9 113.0(18) . . ?
C10 C11 C12 123.1(14) . . ?
C7 C12 C11 124.5(11) . . ?
O4 C13 O5 122.2(8) . 5_556 ?
O4 C13 C14 119.5(7) . . ?
O5 C13 C14 118.3(7) 5_556 . ?
C19 C14 C15 119.6(9) . . ?
C19 C14 C13 120.3(8) . . ?
C15 C14 C13 120.1(9) . . ?
C14 C15 C16 118.0(11) . . ?
C17 C16 C15 120.4(14) . . ?
C16 C17 C18 123.7(15) . . ?
C17 C18 C19 117.1(14) . . ?
C14 C19 C18 121.2(11) . . ?
N1 C20 C21 124.5(8) . . ?
C22 C21 C20 119.5(9) . . ?
C23 C22 C21 114.9(7) . . ?
C23 C22 C22 124.4(9) . 7_446 ?
C21 C22 C22 120.6(10) . 7_446 ?
C22 C23 C24 121.6(7) . . ?
N1 C24 C23 124.2(8) . . ?
O6 C25 O6 126.5(11) 2 . ?
O6 C25 C26 116.7(6) 2 . ?
O6 C25 C26 116.7(6) . . ?
C27 C26 C27 117.9(12) . 2 ?
C27 C26 C25 121.1(6) . . ?
C27 C26 C25 121.1(6) 2 . ?
C26 C27 C28 121.5(10) . . ?
C29 C28 C27 120.2(12) . . ?
C28 C29 C28 118.7(17) 2 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb O5 2.242(5) . ?
Tb O4 2.281(5) . ?
Tb O1 2.299(5) . ?
Tb O6 2.336(5) . ?
Tb O3 2.354(5) 2 ?
Tb O2 2.374(5) . ?
Tb N1 2.621(6) . ?
Tb O3 2.635(4) . ?
Tb C6 2.855(8) . ?
Tb Tb 3.9184(6) 2 ?
N1 C20 1.277(10) . ?
N1 C24 1.303(8) . ?
O1 C1 1.266(6) . ?
C1 O1 1.266(6) 2 ?
C1 C2 1.448(15) . ?
O2 C6 1.243(8) . ?
C2 C3 1.328(12) 2 ?
C2 C3 1.328(12) . ?
O3 C6 1.252(8) . ?
O3 Tb 2.354(5) 2 ?
C3 C4 1.39(2) . ?
O4 C13 1.242(8) . ?
C4 C5 1.29(2) . ?
O5 C13 1.254(8) 5_556 ?
C5 C4 1.29(2) 2 ?
O6 C25 1.251(7) . ?
C6 C7 1.488(10) . ?
C7 C8 1.267(16) . ?
C7 C12 1.288(11) . ?
C8 C9 1.46(2) . ?
C9 C10 1.39(2) . ?
C10 C11 1.271(17) . ?
C11 C12 1.435(13) . ?
C13 O5 1.254(8) 5_556 ?
C13 C14 1.477(10) . ?
C14 C19 1.362(12) . ?
C14 C15 1.363(10) . ?
C15 C16 1.389(14) . ?
C16 C17 1.303(18) . ?
C17 C18 1.335(18) . ?
C18 C19 1.379(13) . ?
C20 C21 1.390(11) . ?
C21 C22 1.367(10) . ?
C22 C23 1.327(10) . ?
C22 C22 1.504(14) 7_446 ?
C23 C24 1.362(10) . ?
C25 O6 1.251(7) 2 ?
C25 C26 1.514(14) . ?
C26 C27 1.350(9) . ?
C26 C27 1.350(9) 2 ?
C27 C28 1.380(12) . ?
C28 C29 1.356(13) . ?
C29 C28 1.356(13) 2 ?
