#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:15:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010297.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_7010297
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            'C23 H25 O9 Tb'
_chemical_formula_weight         604.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.620(3)
_cell_angle_beta                 95.352(3)
_cell_angle_gamma                113.621(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8547(16)
_cell_length_b                   9.8709(16)
_cell_length_c                   14.718(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1168.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8470
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .6
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0060P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                4351
_reflns_number_total             5395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007866m.txt
_cod_data_source_block           cs040a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7010297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.52999(2) 0.756719(16) 0.489569(12) 0.02814(5) Uani 1 1 d . . .
O1 O 0.3739(3) 0.5330(2) 0.40971(18) 0.0421(6) Uani 1 1 d . . .
C1 C 0.1671(4) 0.3844(3) 0.2919(2) 0.0327(8) Uani 1 1 d . . .
O2 O 0.2820(3) 0.2900(2) 0.40991(17) 0.0406(6) Uani 1 1 d . . .
C2 C 0.1854(5) 0.5047(4) 0.2410(3) 0.0509(11) Uani 1 1 d . . .
H2 H 0.2696 0.5976 0.2598 0.061 Uiso 1 1 calc R . .
O3 O 0.5334(3) 0.9272(2) 0.60090(16) 0.0374(6) Uani 1 1 d . . .
C3 C 0.0787(7) 0.4852(6) 0.1632(3) 0.0762(15) Uani 1 1 d . . .
H3 H 0.0918 0.5653 0.1290 0.091 Uiso 1 1 calc R . .
O4 O 0.5164(3) 0.8780(2) 0.35864(17) 0.0418(6) Uani 1 1 d . . .
C4 C -0.0461(7) 0.3504(6) 0.1352(3) 0.0803(16) Uani 1 1 d . . .
H4 H -0.1180 0.3392 0.0824 0.096 Uiso 1 1 calc R . .
O5 O 0.7015(3) 0.7060(2) 0.38693(17) 0.0369(6) Uani 1 1 d . . .
C5 C -0.0665(6) 0.2308(5) 0.1843(3) 0.0659(13) Uani 1 1 d . . .
H5 H -0.1520 0.1387 0.1649 0.079 Uiso 1 1 calc R . .
O6 O 0.9080(3) 0.9144(3) 0.36032(18) 0.0467(7) Uani 1 1 d . . .
C6 C 0.0405(5) 0.2475(4) 0.2631(3) 0.0478(10) Uani 1 1 d . . .
H6 H 0.0270 0.1666 0.2965 0.057 Uiso 1 1 calc R . .
C7 C 0.2825(4) 0.4049(3) 0.3761(2) 0.0288(7) Uani 1 1 d . . .
O7 O 0.2583(3) 0.7664(3) 0.4739(2) 0.0454(8) Uani 1 1 d . . .
H7A H 0.256(5) 0.835(4) 0.484(3) 0.061(15) Uiso 1 1 d . . .
O8 O 0.3629(3) 0.5995(3) 0.60076(19) 0.0459(8) Uani 1 1 d . . .
H8A H 0.359(5) 0.529(4) 0.607(3) 0.054(14) Uiso 1 1 d . . .
C8 C 0.5840(4) 1.0115(3) 0.7571(2) 0.0345(8) Uani 1 1 d . . .
O9 O 0.7952(4) 0.9809(3) 0.5054(2) 0.0366(6) Uani 1 1 d . . .
H9A H 0.845(4) 0.978(4) 0.469(2) 0.025(12) Uiso 1 1 d . . .
H9B H 0.855(5) 0.977(4) 0.554(3) 0.053(14) Uiso 1 1 d . . .
C9 C 0.6522(5) 0.9114(4) 0.7804(3) 0.0467(10) Uani 1 1 d . . .
H9C H 0.6630 0.8488 0.7347 0.056 Uiso 1 1 calc R . .
C10 C 0.7038(6) 0.9038(5) 0.8698(3) 0.0660(13) Uani 1 1 d . . .
H10 H 0.7499 0.8367 0.8846 0.079 Uiso 1 1 calc R . .
C11 C 0.6878(6) 0.9934(6) 0.9366(3) 0.0757(15) Uani 1 1 d . . .
H11 H 0.7214 0.9863 0.9974 0.091 Uiso 1 1 calc R . .
C12 C 0.6229(6) 1.0943(5) 0.9166(3) 0.0692(13) Uani 1 1 d . . .
H12 H 0.6144 1.1564 0.9634 0.083 Uiso 1 1 calc R . .
C13 C 0.5698(5) 1.1045(4) 0.8264(3) 0.0499(10) Uani 1 1 d . . .
H13 H 0.5252 1.1729 0.8125 0.060 Uiso 1 1 calc R . .
C14 C 0.5308(4) 1.0209(3) 0.6601(2) 0.0304(8) Uani 1 1 d . . .
C15 C 0.7798(5) 0.7293(4) 0.2374(3) 0.0388(9) Uani 1 1 d . . .
C16 C 0.8959(6) 0.8028(5) 0.1808(3) 0.0546(11) Uani 1 1 d . . .
H16 H 0.9860 0.8902 0.2035 0.066 Uiso 1 1 calc R . .
C17 C 0.8807(6) 0.7490(6) 0.0914(3) 0.0699(14) Uani 1 1 d . . .
H17 H 0.9601 0.7998 0.0539 0.084 Uiso 1 1 calc R . .
C18 C 0.7503(7) 0.6219(6) 0.0578(3) 0.0715(14) Uani 1 1 d . . .
H18 H 0.7404 0.5844 -0.0026 0.086 Uiso 1 1 calc R . .
C19 C 0.6323(6) 0.5484(5) 0.1132(3) 0.0708(14) Uani 1 1 d . . .
H19 H 0.5419 0.4616 0.0898 0.085 Uiso 1 1 calc R . .
C20 C 0.6468(5) 0.6018(4) 0.2020(3) 0.0497(10) Uani 1 1 d . . .
H20 H 0.5661 0.5515 0.2389 0.060 Uiso 1 1 calc R . .
C21 C 0.7982(5) 0.7882(4) 0.3349(3) 0.0356(8) Uani 1 1 d . . .
C22 C 0.0992(5) 0.6721(4) 0.4354(3) 0.0695(15) Uani 1 1 d . . .
H22 H 0.0818 0.6925 0.3731 0.104 Uiso 1 1 calc R . .
H22A H 0.0195 0.6875 0.4696 0.104 Uiso 1 1 calc R . .
H22B H 0.0864 0.5709 0.4368 0.104 Uiso 1 1 calc R . .
C23 C 0.2675(5) 0.6323(4) 0.6636(3) 0.0547(11) Uani 1 1 d . . .
H23 H 0.3381 0.6833 0.7189 0.082 Uiso 1 1 calc R . .
H23A H 0.1817 0.5416 0.6776 0.082 Uiso 1 1 calc R . .
H23B H 0.2180 0.6941 0.6370 0.082 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O1 Tb1 O3 144.92(9) . . ?
O1 Tb1 O2 104.30(8) . 2_666 ?
O3 Tb1 O2 87.37(8) . 2_666 ?
O1 Tb1 O4 90.51(9) . . ?
O3 Tb1 O4 100.80(8) . . ?
O2 Tb1 O4 141.33(9) 2_666 . ?
O1 Tb1 O5 72.60(8) . . ?
O3 Tb1 O5 142.46(8) . . ?
O2 Tb1 O5 77.97(9) 2_666 . ?
O4 Tb1 O5 72.71(8) . . ?
O1 Tb1 O7 79.64(8) . . ?
O3 Tb1 O7 72.08(9) . . ?
O2 Tb1 O7 143.42(9) 2_666 . ?
O4 Tb1 O7 73.74(9) . . ?
O5 Tb1 O7 135.69(9) . . ?
O1 Tb1 O8 74.45(10) . . ?
O3 Tb1 O8 77.17(8) . . ?
O2 Tb1 O8 74.60(9) 2_666 . ?
O4 Tb1 O8 144.05(9) . . ?
O5 Tb1 O8 129.66(7) . . ?
O7 Tb1 O8 71.55(9) . . ?
O1 Tb1 O9 145.85(10) . . ?
O3 Tb1 O9 69.08(9) . . ?
O2 Tb1 O9 72.97(9) 2_666 . ?
O4 Tb1 O9 74.93(10) . . ?
O5 Tb1 O9 73.60(9) . . ?
O7 Tb1 O9 123.37(8) . . ?
O8 Tb1 O9 133.59(11) . . ?
C7 O1 Tb1 172.3(2) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 C7 120.9(3) . . ?
C2 C1 C7 119.8(3) . . ?
C7 O2 Tb1 133.7(2) . 2_666 ?
C3 C2 C1 119.7(4) . . ?
C14 O3 Tb1 177.9(2) . . ?
C4 C3 C2 120.9(4) . . ?
C14 O4 Tb1 134.3(2) 2_676 . ?
C3 C4 C5 120.4(4) . . ?
C21 O5 Tb1 130.92(19) . . ?
C4 C5 C6 119.8(4) . . ?
C1 C6 C5 120.0(4) . . ?
O1 C7 O2 123.4(3) . . ?
O1 C7 C1 119.1(3) . . ?
O2 C7 C1 117.5(3) . . ?
C22 O7 Tb1 135.8(2) . . ?
C23 O8 Tb1 129.4(2) . . ?
C9 C8 C13 118.7(4) . . ?
C9 C8 C14 120.6(3) . . ?
C13 C8 C14 120.7(3) . . ?
C10 C9 C8 120.8(4) . . ?
C11 C10 C9 120.0(4) . . ?
C10 C11 C12 121.0(5) . . ?
C11 C12 C13 120.1(4) . . ?
C12 C13 C8 119.3(4) . . ?
O3 C14 O4 123.2(3) . 2_676 ?
O3 C14 C8 118.4(3) . . ?
O4 C14 C8 118.4(3) 2_676 . ?
C20 C15 C16 118.6(4) . . ?
C20 C15 C21 120.9(3) . . ?
C16 C15 C21 120.5(4) . . ?
C17 C16 C15 120.9(4) . . ?
C18 C17 C16 119.9(5) . . ?
C17 C18 C19 119.8(5) . . ?
C20 C19 C18 120.4(5) . . ?
C19 C20 C15 120.3(4) . . ?
O6 C21 O5 124.0(3) . . ?
O6 C21 C15 118.3(3) . . ?
O5 C21 C15 117.7(3) . . ?
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
Tb1 O1 2.276(2) . ?
Tb1 O3 2.283(2) . ?
Tb1 O2 2.322(2) 2_666 ?
Tb1 O4 2.333(2) . ?
Tb1 O5 2.410(2) . ?
Tb1 O7 2.436(3) . ?
Tb1 O8 2.474(3) . ?
Tb1 O9 2.481(3) . ?
O1 C7 1.244(4) . ?
C1 C6 1.381(5) . ?
C1 C2 1.395(5) . ?
C1 C7 1.481(5) . ?
O2 C7 1.258(3) . ?
O2 Tb1 2.322(2) 2_666 ?
C2 C3 1.368(6) . ?
O3 C14 1.250(4) . ?
C3 C4 1.359(7) . ?
O4 C14 1.259(3) 2_676 ?
C4 C5 1.372(6) . ?
O5 C21 1.265(4) . ?
C5 C6 1.386(6) . ?
O6 C21 1.248(4) . ?
O7 C22 1.387(5) . ?
O8 C23 1.419(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.390(5) . ?
C8 C14 1.481(5) . ?
C9 C10 1.367(6) . ?
C10 C11 1.348(6) . ?
C11 C12 1.365(6) . ?
C12 C13 1.387(6) . ?
C14 O4 1.259(3) 2_676 ?
C15 C20 1.371(5) . ?
C15 C16 1.376(5) . ?
C15 C21 1.493(5) . ?
C16 C17 1.370(6) . ?
C17 C18 1.352(7) . ?
C18 C19 1.374(6) . ?
C19 C20 1.362(6) . ?
