#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:08:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179558 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/27/4502754.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_4502754
loop_
_publ_author_name
'Zhang, Huabin'
'Li, Ning'
'Tian, Chongbin'
'Liu, Tianfu'
'Du, Fenglei'
'Lin, Ping'
'Li, Zhihua'
'Du, Shaowu'
_publ_section_title
;
 Unusual High Thermal Stability within a Series of Novel Lanthanide TATB
 Frameworks: Synthesis, Structure, and Properties
 (TATB = 4,4′,4″-s-Triazine-2,4,6-triyl-tribenzoate)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              670
_journal_paper_doi               10.1021/cg2008655
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H12 N3 O7 Tb'
_chemical_formula_sum            'C24 H12 N3 O7 Tb'
_chemical_formula_weight         613.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            32
_cell_length_a                   28.6140(12)
_cell_length_b                   22.2004(7)
_cell_length_c                   29.1229(14)
_cell_measurement_reflns_used    12096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5205
_cell_measurement_theta_min      2.9277
_cell_volume                     18500.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34392
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9534
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.677
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0350
_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)+(0.0567P)²+428.9617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4939
_reflns_number_total             5154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2008655_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_sg_symbol_H-M      Fddd
_cod_database_code               4502754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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 -0.221508(7) 0.444912(9) 0.297008(7) 0.02005(9) Uani 1 1 d .
O6 O -0.16382(14) 0.43087(18) 0.23998(13) 0.0375(9) Uani 1 1 d .
O2 O 0.23017(14) 0.35640(17) 0.00245(15) 0.0417(10) Uani 1 1 d .
O4 O -0.04069(15) 0.84550(15) -0.06823(12) 0.0341(8) Uani 1 1 d .
O7W O -0.14141(16) 0.4416(2) 0.33117(18) 0.0597(13) Uani 1 1 d .
O5 O -0.21078(13) 0.49810(19) 0.20973(13) 0.0363(8) Uani 1 1 d .
O1 O 0.19396(15) 0.29300(18) 0.05057(14) 0.0411(10) Uani 1 1 d .
O3 O -0.00825(15) 0.79609(17) -0.12726(12) 0.0363(9) Uani 1 1 d .
N1 N 0.01024(16) 0.4907(2) 0.07892(16) 0.0335(10) Uani 1 1 d .
N2 N 0.04183(18) 0.5559(2) 0.02188(17) 0.0377(11) Uani 1 1 d .
N3 N -0.03043(16) 0.5794(2) 0.05745(16) 0.0334(10) Uani 1 1 d .
C16 C -0.02043(18) 0.7997(2) -0.08610(16) 0.0244(9) Uani 1 1 d .
C17 C -0.02627(18) 0.5284(2) 0.08132(17) 0.0287(10) Uani 1 1 d .
C22 C -0.09647(18) 0.4479(2) 0.17212(17) 0.0278(10) Uani 1 1 d .
H22A H -0.0935 0.4148 0.1914 0.033 Uiso 1 1 calc R
C8 C 0.04354(19) 0.5068(2) 0.04890(18) 0.0317(11) Uani 1 1 d .
C11 C -0.0308(2) 0.6907(2) 0.01225(19) 0.0381(13) Uani 1 1 d .
H11A H -0.0477 0.6870 0.0394 0.046 Uiso 1 1 calc R
C21 C -0.13635(17) 0.4833(2) 0.17382(16) 0.0258(9) Uani 1 1 d .
C7 C 0.1581(2) 0.4406(3) 0.0113(2) 0.0523(19) Uani 1 1 d .
H7A H 0.1827 0.4500 -0.0083 0.063 Uiso 1 1 calc R
C18 C -0.06458(18) 0.5117(2) 0.11261(17) 0.0285(10) Uani 1 1 d .
C5 C 0.0840(2) 0.4663(2) 0.04499(18) 0.0337(12) Uani 1 1 d .
C13 C -0.01270(18) 0.7460(2) -0.05601(16) 0.0260(9) Uani 1 1 d .
C14 C 0.0180(2) 0.7008(2) -0.06917(18) 0.0360(12) Uani 1 1 d .
H14A H 0.0335 0.7036 -0.0972 0.043 Uiso 1 1 calc R
C23 C -0.06092(18) 0.4621(2) 0.14156(18) 0.0309(11) Uani 1 1 d .
H23A H -0.0343 0.4381 0.1404 0.037 Uiso 1 1 calc R
C20 C -0.14080(18) 0.5323(2) 0.14448(19) 0.0333(11) Uani 1 1 d .
H20A H -0.1677 0.5558 0.1454 0.040 Uiso 1 1 calc R
C9 C 0.00446(18) 0.5904(2) 0.02812(18) 0.0307(11) Uani 1 1 d .
C1 C 0.1973(2) 0.3424(2) 0.02926(19) 0.0334(11) Uani 1 1 d .
C24 C -0.17285(16) 0.4698(2) 0.20934(16) 0.0254(9) Uani 1 1 d .
C15 C 0.0255(2) 0.6520(2) -0.04102(19) 0.0373(13) Uani 1 1 d .
H15A H 0.0476 0.6232 -0.0491 0.045 Uiso 1 1 calc R
C12 C -0.0368(2) 0.7409(2) -0.01486(18) 0.0361(12) Uani 1 1 d .
H12A H -0.0569 0.7714 -0.0056 0.043 Uiso 1 1 calc R
C4 C 0.0856(2) 0.4133(3) 0.0699(2) 0.0386(13) Uani 1 1 d .
H4A H 0.0615 0.4041 0.0901 0.046 Uiso 1 1 calc R
C6 C 0.1211(2) 0.4798(3) 0.0159(2) 0.0499(17) Uani 1 1 d .
H6A H 0.1209 0.5156 -0.0007 0.060 Uiso 1 1 calc R
C2 C 0.15886(19) 0.3871(2) 0.03583(18) 0.0317(11) Uani 1 1 d .
C19 C -0.10565(19) 0.5463(2) 0.11412(19) 0.0343(12) Uani 1 1 d .
H19A H -0.1091 0.5789 0.0944 0.041 Uiso 1 1 calc R
C10 C 0.00013(19) 0.6457(2) -0.00040(18) 0.0317(11) Uani 1 1 d .
C3 C 0.1227(2) 0.3739(2) 0.06531(19) 0.0361(12) Uani 1 1 d .
H3A H 0.1232 0.3384 0.0822 0.043 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'
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
O3 Tb1 O2 119.65(16) 10_465 15_455
O3 Tb1 O1 87.76(15) 10_465 23
O2 Tb1 O1 134.28(14) 15_455 23
O3 Tb1 O4 82.21(13) 10_465 16_445
O2 Tb1 O4 77.63(14) 15_455 16_445
O1 Tb1 O4 146.21(14) 23 16_445
O3 Tb1 O5 79.79(14) 10_465 25_465
O2 Tb1 O5 73.45(15) 15_455 25_465
O1 Tb1 O5 77.04(15) 23 25_465
O4 Tb1 O5 131.82(15) 16_445 25_465
O3 Tb1 O6 149.97(15) 10_465 .
O2 Tb1 O6 85.09(16) 15_455 .
O1 Tb1 O6 85.28(15) 23 .
O4 Tb1 O6 87.51(14) 16_445 .
O5 Tb1 O6 126.55(14) 25_465 .
O3 Tb1 O7W 81.44(17) 10_465 .
O2 Tb1 O7W 141.83(17) 15_455 .
O1 Tb1 O7W 72.43(17) 23 .
O4 Tb1 O7W 74.19(16) 16_445 .
O5 Tb1 O7W 144.56(16) 25_465 .
O6 Tb1 O7W 68.60(16) . .
O3 Tb1 O5 149.27(12) 10_465 .
O2 Tb1 O5 73.03(13) 15_455 .
O1 Tb1 O5 67.04(13) 23 .
O4 Tb1 O5 128.51(12) 16_445 .
O5 Tb1 O5 77.67(13) 25_465 .
O6 Tb1 O5 49.11(12) . .
O7W Tb1 O5 105.75(15) . .
O3 Tb1 Tb1 120.05(10) 10_465 25_465
O2 Tb1 Tb1 68.32(10) 15_455 25_465
O1 Tb1 Tb1 66.21(10) 23 25_465
O4 Tb1 Tb1 145.33(9) 16_445 25_465
O5 Tb1 Tb1 43.29(10) 25_465 25_465
O6 Tb1 Tb1 83.38(10) . 25_465
O7W Tb1 Tb1 131.41(13) . 25_465
O5 Tb1 Tb1 34.38(8) . 25_465
C24 O6 Tb1 105.2(3) . .
C1 O2 Tb1 135.6(3) . 15
C16 O4 Tb1 142.7(4) . 16_455
C24 O5 Tb1 173.8(4) . 25_465
C24 O5 Tb1 83.8(3) . .
Tb1 O5 Tb1 102.33(13) 25_465 .
C1 O1 Tb1 140.1(3) . 19
C16 O3 Tb1 147.9(4) . 10_464
C17 N1 C8 114.9(4) . .
C9 N2 C8 114.6(4) . .
C17 N3 C9 114.9(4) . .
O3 C16 O4 124.6(4) . .
O3 C16 C13 117.9(4) . .
O4 C16 C13 117.5(4) . .
N3 C17 N1 124.9(4) . .
N3 C17 C18 118.0(4) . .
N1 C17 C18 117.1(4) . .
C21 C22 C23 119.9(4) . .
N1 C8 N2 124.8(5) . .
N1 C8 C5 116.5(4) . .
N2 C8 C5 118.6(4) . .
C12 C11 C10 120.7(5) . .
C22 C21 C20 119.8(4) . .
C22 C21 C24 119.0(4) . .
C20 C21 C24 121.1(4) . .
C6 C7 C2 120.3(5) . .
C23 C18 C19 118.5(4) . .
C23 C18 C17 121.2(4) . .
C19 C18 C17 120.3(4) . .
C4 C5 C6 118.6(5) . .
C4 C5 C8 120.3(5) . .
C6 C5 C8 121.1(5) . .
C14 C13 C12 119.6(4) . .
C14 C13 C16 120.5(4) . .
C12 C13 C16 119.8(4) . .
C15 C14 C13 120.3(5) . .
C22 C23 C18 120.9(4) . .
C19 C20 C21 120.3(5) . .
N2 C9 N3 125.8(4) . .
N2 C9 C10 117.8(4) . .
N3 C9 C10 116.4(4) . .
O2 C1 O1 125.0(5) . .
O2 C1 C2 117.6(5) . .
O1 C1 C2 117.3(5) . .
O5 C24 O6 120.7(4) . .
O5 C24 C21 120.6(5) . .
O6 C24 C21 118.6(4) . .
C14 C15 C10 120.1(5) . .
C11 C12 C13 120.0(5) . .
C3 C4 C5 120.8(5) . .
C7 C6 C5 120.6(5) . .
C3 C2 C7 119.5(5) . .
C3 C2 C1 119.5(5) . .
C7 C2 C1 121.0(5) . .
C20 C19 C18 120.6(5) . .
C11 C10 C15 119.1(4) . .
C11 C10 C9 120.0(5) . .
C15 C10 C9 120.9(5) . .
C2 C3 C4 120.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.289(4) 10_465
Tb1 O2 2.299(4) 15_455
Tb1 O1 2.318(4) 23
Tb1 O4 2.318(3) 16_445
Tb1 O5 2.322(4) 25_465
Tb1 O6 2.362(4) .
Tb1 O7W 2.500(4) .
Tb1 O5 2.820(4) .
O6 C24 1.269(6) .
O2 C1 1.262(6) .
O2 Tb1 2.299(4) 15
O4 C16 1.280(6) .
O4 Tb1 2.318(3) 16_455
O5 C24 1.254(6) .
O5 Tb1 2.322(4) 25_465
O1 C1 1.263(6) .
O1 Tb1 2.318(4) 19
O3 C16 1.251(6) .
O3 Tb1 2.289(4) 10_464
N1 C17 1.340(6) .
N1 C8 1.342(6) .
N2 C9 1.327(7) .
N2 C8 1.345(6) .
N3 C17 1.335(6) .
N3 C9 1.336(6) .
C16 C13 1.497(6) .
C17 C18 1.473(6) .
C22 C21 1.386(7) .
C22 C23 1.388(7) .
C8 C5 1.472(7) .
C11 C12 1.376(7) .
C11 C10 1.386(7) .
C21 C20 1.389(7) .
C21 C24 1.500(6) .
C7 C6 1.377(8) .
C7 C2 1.385(7) .
C18 C23 1.390(6) .
C18 C19 1.405(7) .
C5 C4 1.384(7) .
C5 C6 1.390(7) .
C13 C14 1.386(7) .
C13 C12 1.387(7) .
C14 C15 1.377(7) .
C20 C19 1.375(7) .
C9 C10 1.487(6) .
C1 C2 1.494(7) .
C15 C10 1.396(7) .
C4 C3 1.381(7) .
C2 C3 1.376(7) .
