#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:08:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179558 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/27/4502755.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_4502755
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 Dy N3 O7'
_chemical_formula_sum            'C24 H12 Dy N3 O7'
_chemical_formula_weight         616.87
_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                   22.262(9)
_cell_length_b                   28.637(11)
_cell_length_c                   29.118(11)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4179
_cell_measurement_theta_min      2.3976
_cell_volume                     18563(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Mercury2 (2x2 bin mode)
;
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41190
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.270
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0569
_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)+(0.0708P)²+424.7046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                4953
_reflns_number_total             5305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2008655_si_003.cif
_cod_data_source_block           5
_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               4502755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Dy1 Dy 0.305025(14) 0.471392(10) 0.297486(11) 0.03082(13) Uani 1 1 d .
N1 N -0.0095(3) 0.5109(2) 0.5791(2) 0.0440(15) Uani 1 1 d .
N2 N 0.0555(3) 0.5424(2) 0.5221(3) 0.0480(17) Uani 1 1 d .
N3 N 0.0795(3) 0.4700(2) 0.5576(2) 0.0456(16) Uani 1 1 d .
O1 O -0.1438(3) 0.7309(2) 0.5023(2) 0.0531(15) Uani 1 1 d .
O2 O -0.2073(3) 0.6949(2) 0.5510(2) 0.0544(15) Uani 1 1 d .
O3 O -0.0008(3) 0.28930(18) 0.7098(2) 0.0502(14) Uani 1 1 d .
O4 O -0.0686(3) 0.3366(2) 0.7411(2) 0.0518(14) Uani 1 1 d .
O5 O 0.3456(2) 0.4606(2) 0.4318(2) 0.0498(14) Uani 1 1 d .
O6 O 0.2962(3) 0.4938(2) 0.37224(18) 0.0481(13) Uani 1 1 d .
O7W O 0.3103(4) 0.3938(3) 0.3340(4) 0.093(3) Uani 1 1 d .
C1 C -0.1579(4) 0.6982(3) 0.5298(3) 0.0450(18) Uani 1 1 d .
C2 C -0.1131(4) 0.6598(3) 0.5360(3) 0.0420(17) Uani 1 1 d .
C3 C -0.1261(4) 0.6232(3) 0.5654(3) 0.0463(19) Uani 1 1 d .
H3A H -0.1615 0.6238 0.5824 0.056 Uiso 1 1 calc R
C4 C -0.0874(4) 0.5858(3) 0.5698(3) 0.050(2) Uani 1 1 d .
H4A H -0.0968 0.5614 0.5896 0.060 Uiso 1 1 calc R
C5 C -0.0344(4) 0.5846(3) 0.5448(3) 0.0427(18) Uani 1 1 d .
C6 C -0.0202(4) 0.6215(3) 0.5157(3) 0.061(3) Uani 1 1 d .
H6A H 0.0157 0.6214 0.4993 0.073 Uiso 1 1 calc R
C7 C -0.0598(4) 0.6583(3) 0.5114(4) 0.064(3) Uani 1 1 d .
H7A H -0.0505 0.6826 0.4914 0.076 Uiso 1 1 calc R
C8 C -0.0294(4) 0.3275(2) 0.7099(3) 0.0375(15) Uani 1 1 d .
C9 C -0.0160(3) 0.3641(2) 0.6744(3) 0.0351(14) Uani 1 1 d .
C10 C -0.0521(3) 0.4036(2) 0.6729(3) 0.0375(15) Uani 1 1 d .
H10A H -0.0853 0.4061 0.6922 0.045 Uiso 1 1 calc R
C11 C -0.0379(4) 0.4396(3) 0.6421(3) 0.0418(17) Uani 1 1 d .
H11A H -0.0616 0.4663 0.6411 0.050 Uiso 1 1 calc R
C12 C 0.0117(3) 0.4353(3) 0.6129(3) 0.0386(16) Uani 1 1 d .
C13 C 0.0468(4) 0.3948(3) 0.6148(3) 0.0455(19) Uani 1 1 d .
H13A H 0.0799 0.3918 0.5955 0.055 Uiso 1 1 calc R
C14 C 0.0328(4) 0.3596(3) 0.6450(3) 0.0451(18) Uani 1 1 d .
H14A H 0.0561 0.3326 0.6458 0.054 Uiso 1 1 calc R
C15 C 0.2997(3) 0.4809(3) 0.4134(3) 0.0381(15) Uani 1 1 d .
C16 C 0.2460(3) 0.4876(3) 0.4438(2) 0.0343(14) Uani 1 1 d .
C17 C 0.2408(4) 0.4635(3) 0.4842(3) 0.0468(19) Uani 1 1 d .
H17A H 0.2710 0.4429 0.4932 0.056 Uiso 1 1 calc R
C18 C 0.1900(4) 0.4697(3) 0.5121(3) 0.049(2) Uani 1 1 d .
H18A H 0.1863 0.4529 0.5393 0.059 Uiso 1 1 calc R
C19 C 0.1456(3) 0.5007(3) 0.4992(3) 0.0406(16) Uani 1 1 d .
C20 C 0.1516(4) 0.5266(3) 0.4588(3) 0.0447(19) Uani 1 1 d .
H20A H 0.1225 0.5485 0.4507 0.054 Uiso 1 1 calc R
C21 C 0.2012(4) 0.5194(3) 0.4309(3) 0.048(2) Uani 1 1 d .
H21A H 0.2047 0.5357 0.4034 0.057 Uiso 1 1 calc R
C22 C 0.0066(3) 0.5442(3) 0.5490(3) 0.0411(17) Uani 1 1 d .
C23 C 0.0278(3) 0.4741(2) 0.5814(3) 0.0386(16) Uani 1 1 d .
C24 C 0.0898(3) 0.5052(3) 0.5281(3) 0.0405(17) Uani 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'
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'
Dy Dy -0.1892 4.4098 '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
O6 Dy1 O1 118.6(2) . 16
O6 Dy1 O2 88.2(2) . 24
O1 Dy1 O2 133.8(2) 16 24
O6 Dy1 O5 82.6(2) . 3
O1 Dy1 O5 76.6(2) 16 3
O2 Dy1 O5 147.8(2) 24 3
O6 Dy1 O3 78.8(2) . 18_666
O1 Dy1 O3 73.1(2) 16 18_666
O2 Dy1 O3 77.0(2) 24 18_666
O5 Dy1 O3 130.5(2) 3 18_666
O6 Dy1 O4 151.1(2) . 10_454
O1 Dy1 O4 85.2(2) 16 10_454
O2 Dy1 O4 85.4(2) 24 10_454
O5 Dy1 O4 88.0(2) 3 10_454
O3 Dy1 O4 126.6(2) 18_666 10_454
O6 Dy1 O7W 81.1(3) . .
O1 Dy1 O7W 141.8(3) 16 .
O2 Dy1 O7W 74.3(3) 24 .
O5 Dy1 O7W 73.9(3) 3 .
O3 Dy1 O7W 145.2(3) 18_666 .
O4 Dy1 O7W 70.1(3) 10_454 .
O6 Dy1 O3 148.50(19) . 10_454
O1 Dy1 O3 73.0(2) 16 10_454
O2 Dy1 O3 66.6(2) 24 10_454
O5 Dy1 O3 128.75(19) 3 10_454
O3 Dy1 O3 77.27(19) 18_666 10_454
O4 Dy1 O3 49.60(19) 10_454 10_454
O7W Dy1 O3 108.1(3) . 10_454
O6 Dy1 C8 159.8(2) . 10_454
O1 Dy1 C8 80.4(2) 16 10_454
O2 Dy1 C8 72.6(2) 24 10_454
O5 Dy1 C8 110.2(2) 3 10_454
O3 Dy1 C8 102.3(2) 18_666 10_454
O4 Dy1 C8 24.8(2) 10_454 10_454
O7W Dy1 C8 87.4(3) . 10_454
O3 Dy1 C8 25.05(18) 10_454 10_454
C22 N1 C23 115.0(6) . .
C24 N2 C22 115.1(6) . .
C24 N3 C23 114.2(6) . .
C1 O1 Dy1 135.5(5) . 16_455
C1 O2 Dy1 140.7(5) . 20_566
C8 O3 Dy1 174.3(6) . 30_556
C8 O3 Dy1 83.0(5) . 10_455
Dy1 O3 Dy1 102.73(19) 30_556 10_455
C8 O4 Dy1 105.1(4) . 10_455
C15 O5 Dy1 143.5(6) . 3
C15 O6 Dy1 145.5(6) . .
O2 C1 O1 125.3(7) . .
O2 C1 C2 117.8(7) . .
O1 C1 C2 116.9(7) . .
C3 C2 C7 118.5(7) . .
C3 C2 C1 119.3(7) . .
C7 C2 C1 122.1(7) . .
C4 C3 C2 120.8(7) . .
C3 C4 C5 120.2(7) . .
C4 C5 C6 119.6(7) . .
C4 C5 C22 120.2(7) . .
C6 C5 C22 120.3(7) . .
C7 C6 C5 119.4(8) . .
C6 C7 C2 121.5(8) . .
O3 C8 O4 121.3(7) . .
O3 C8 C9 120.1(7) . .
O4 C8 C9 118.5(6) . .
O3 C8 Dy1 72.0(4) . 10_455
O4 C8 Dy1 50.1(3) . 10_455
C9 C8 Dy1 163.7(5) . 10_455
C10 C9 C14 120.7(6) . .
C10 C9 C8 118.3(6) . .
C14 C9 C8 120.9(6) . .
C9 C10 C11 119.2(7) . .
C12 C11 C10 120.1(7) . .
C13 C12 C11 119.4(7) . .
C13 C12 C23 120.7(6) . .
C11 C12 C23 119.9(6) . .
C14 C13 C12 120.4(7) . .
C13 C14 C9 120.2(7) . .
O6 C15 O5 125.2(7) . .
O6 C15 C16 118.4(7) . .
O5 C15 C16 116.3(7) . .
C17 C16 C21 119.9(7) . .
C17 C16 C15 120.7(7) . .
C21 C16 C15 119.4(6) . .
C16 C17 C18 120.1(7) . .
C19 C18 C17 120.0(7) . .
C18 C19 C20 120.2(7) . .
C18 C19 C24 119.5(7) . .
C20 C19 C24 120.2(7) . .
C21 C20 C19 119.4(7) . .
C20 C21 C16 120.3(7) . .
N2 C22 N1 124.8(7) . .
N2 C22 C5 118.9(6) . .
N1 C22 C5 116.2(6) . .
N1 C23 N3 124.7(7) . .
N1 C23 C12 118.0(6) . .
N3 C23 C12 117.2(6) . .
N2 C24 N3 126.0(7) . .
N2 C24 C19 118.2(6) . .
N3 C24 C19 115.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O6 2.277(5) .
Dy1 O1 2.294(5) 16
Dy1 O2 2.307(6) 24
Dy1 O5 2.314(6) 3
Dy1 O3 2.318(6) 18_666
Dy1 O4 2.356(5) 10_454
Dy1 O7W 2.468(7) .
Dy1 O3 2.839(6) 10_454
Dy1 C8 2.963(7) 10_454
N1 C22 1.343(9) .
N1 C23 1.345(9) .
N2 C24 1.321(9) .
N2 C22 1.340(9) .
N3 C24 1.344(9) .
N3 C23 1.348(9) .
O1 C1 1.273(9) .
O1 Dy1 2.294(5) 16_455
O2 C1 1.264(10) .
O2 Dy1 2.307(6) 20_566
O3 C8 1.264(9) .
O3 Dy1 2.318(6) 30_556
O3 Dy1 2.839(6) 10_455
O4 C8 1.285(10) .
O4 Dy1 2.356(5) 10_455
O5 C15 1.291(9) .
O5 Dy1 2.314(6) 3
O6 C15 1.257(9) .
C1 C2 1.496(10) .
C2 C3 1.384(11) .
C2 C7 1.387(11) .
C3 C4 1.382(11) .
C4 C5 1.386(11) .
C5 C6 1.392(10) .
C5 C22 1.480(10) .
C6 C7 1.378(11) .
C8 C9 1.504(9) .
C8 Dy1 2.963(7) 10_455
C9 C10 1.387(10) .
C9 C14 1.388(11) .
C10 C11 1.402(10) .
C11 C12 1.401(10) .
C12 C13 1.398(10) .
C12 C23 1.486(10) .
C13 C14 1.375(10) .
C15 C16 1.500(10) .
C16 C17 1.368(10) .
C16 C21 1.404(11) .
C17 C18 1.403(10) .
C18 C19 1.382(10) .
C19 C20 1.396(10) .
C19 C24 1.506(10) .
C20 C21 1.387(10) .
