#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:08:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179558 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/27/4502757.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_4502757
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 Er N3 O7'
_chemical_formula_sum            'C24 H12 Er N3 O7'
_chemical_formula_weight         621.63
_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                   22.1535(11)
_cell_length_b                   28.595(3)
_cell_length_c                   29.043(3)
_cell_measurement_reflns_used    12053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.4031
_cell_volume                     18398(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28205
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.200
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+1372.6185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                3957
_reflns_number_total             4050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2008655_si_003.cif
_cod_data_source_block           7
_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_cell_volume        18398(2)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4502757
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
Er1 Er 0.055152(18) 0.528559(14) 0.047195(14) 0.01901(15) Uani 1 1 d .
N1 N 0.5097(4) 0.4892(3) -0.0789(3) 0.0283(19) Uani 1 1 d .
N2 N 0.4443(4) 0.4574(3) -0.0215(3) 0.033(2) Uani 1 1 d .
N3 N 0.4209(4) 0.5297(3) -0.0575(3) 0.030(2) Uani 1 1 d .
C1 C 0.5295(5) 0.6737(3) -0.2091(3) 0.028(2) Uani 1 1 d .
C2 C 0.5168(5) 0.6367(3) -0.1735(3) 0.024(2) Uani 1 1 d .
C3 C 0.4675(5) 0.6410(3) -0.1439(4) 0.031(2) Uani 1 1 d .
H3A H 0.4438 0.6678 -0.1445 0.038 Uiso 1 1 calc R
C4 C 0.4541(5) 0.6053(3) -0.1138(4) 0.030(2) Uani 1 1 d .
H4A H 0.4216 0.6085 -0.0937 0.036 Uiso 1 1 calc R
C5 C 0.4882(4) 0.5645(3) -0.1130(3) 0.026(2) Uani 1 1 d .
C6 C 0.5383(5) 0.5608(4) -0.1419(3) 0.027(2) Uani 1 1 d .
H6A H 0.5628 0.5344 -0.1407 0.032 Uiso 1 1 calc R
C7 C 0.5517(5) 0.5968(3) -0.1726(3) 0.025(2) Uani 1 1 d .
H7A H 0.5842 0.5939 -0.1926 0.031 Uiso 1 1 calc R
C8 C 0.4718(4) 0.5261(3) -0.0815(3) 0.026(2) Uani 1 1 d .
C9 C 0.4937(4) 0.4564(4) -0.0490(4) 0.028(2) Uani 1 1 d .
C10 C 0.5344(5) 0.4157(3) -0.0446(4) 0.029(2) Uani 1 1 d .
C11 C 0.5875(5) 0.4135(4) -0.0700(4) 0.035(3) Uani 1 1 d .
H11A H 0.5967 0.4374 -0.0906 0.042 Uiso 1 1 calc R
C12 C 0.6265(5) 0.3763(4) -0.0650(4) 0.030(2) Uani 1 1 d .
H12A H 0.6620 0.3755 -0.0821 0.036 Uiso 1 1 calc R
C13 C 0.6140(4) 0.3406(4) -0.0356(4) 0.029(2) Uani 1 1 d .
C14 C 0.5602(6) 0.3419(5) -0.0109(5) 0.053(4) Uani 1 1 d .
H14A H 0.5507 0.3175 0.0090 0.063 Uiso 1 1 calc R
C15 C 0.5210(5) 0.3786(4) -0.0155(4) 0.045(3) Uani 1 1 d .
H15A H 0.4851 0.3788 0.0011 0.054 Uiso 1 1 calc R
C16 C 0.6588(5) 0.3025(4) -0.0285(4) 0.030(2) Uani 1 1 d .
C17 C 0.4097(4) 0.4954(4) -0.0279(4) 0.028(2) Uani 1 1 d .
C18 C 0.3541(4) 0.4993(4) 0.0007(4) 0.028(2) Uani 1 1 d .
C19 C 0.3091(5) 0.5303(4) -0.0120(4) 0.037(3) Uani 1 1 d .
H19A H 0.3130 0.5474 -0.0391 0.045 Uiso 1 1 calc R
C20 C 0.2589(5) 0.5360(4) 0.0150(4) 0.036(3) Uani 1 1 d .
H20A H 0.2280 0.5556 0.0052 0.044 Uiso 1 1 calc R
C21 C 0.2536(4) 0.5130(3) 0.0563(3) 0.023(2) Uani 1 1 d .
C22 C 0.2986(5) 0.4820(4) 0.0697(4) 0.032(2) Uani 1 1 d .
H22A H 0.2954 0.4663 0.0977 0.039 Uiso 1 1 calc R
C23 C 0.3482(4) 0.4745(4) 0.0416(4) 0.031(2) Uani 1 1 d .
H23A H 0.3774 0.4528 0.0501 0.037 Uiso 1 1 calc R
C24 C 0.2001(4) 0.5203(3) 0.0866(3) 0.023(2) Uani 1 1 d .
O1 O 0.5680(4) 0.6651(3) -0.2402(3) 0.0392(19) Uani 1 1 d .
O2 O 0.5010(4) 0.7118(2) -0.2081(3) 0.041(2) Uani 1 1 d .
O3 O 0.7085(3) 0.3058(3) -0.0494(3) 0.0380(18) Uani 1 1 d .
O4 O 0.6445(3) 0.2695(3) -0.0017(3) 0.040(2) Uani 1 1 d .
O5 O 0.1536(3) 0.5402(3) 0.0683(2) 0.0319(17) Uani 1 1 d .
O6 O 0.2035(3) 0.5087(3) 0.1279(2) 0.0346(17) Uani 1 1 d .
O7W O 0.0599(5) 0.6080(3) 0.0812(3) 0.058(3) 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'
Er Er -0.2586 4.9576 '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 Er1 O4 119.5(3) 11_454 2
O6 Er1 O3 88.8(3) 11_454 18_565
O4 Er1 O3 133.3(3) 2 18_565
O6 Er1 O2 78.9(3) 11_454 32_556
O4 Er1 O2 73.7(3) 2 32_556
O3 Er1 O2 77.0(3) 18_565 32_556
O6 Er1 O5 82.0(3) 11_454 .
O4 Er1 O5 77.7(3) 2 .
O3 Er1 O5 146.9(3) 18_565 .
O2 Er1 O5 131.2(3) 32_556 .
O6 Er1 O1 150.5(3) 11_454 16_454
O4 Er1 O1 85.1(3) 2 16_454
O3 Er1 O1 84.1(3) 18_565 16_454
O2 Er1 O1 126.7(3) 32_556 16_454
O5 Er1 O1 88.4(3) . 16_454
O6 Er1 O7W 81.4(3) 11_454 .
O4 Er1 O7W 141.6(3) 2 .
O3 Er1 O7W 73.5(3) 18_565 .
O2 Er1 O7W 144.6(3) 32_556 .
O5 Er1 O7W 73.7(3) . .
O1 Er1 O7W 69.1(3) 16_454 .
O6 Er1 O2 149.2(2) 11_454 16_454
O4 Er1 O2 72.4(3) 2 16_454
O3 Er1 O2 66.4(3) 18_565 16_454
O2 Er1 O2 77.9(3) 32_556 16_454
O5 Er1 O2 128.8(2) . 16_454
O1 Er1 O2 48.9(3) 16_454 16_454
O7W Er1 O2 106.8(3) . 16_454
O6 Er1 C1 159.2(3) 11_454 16_454
O4 Er1 C1 80.3(3) 2 16_454
O3 Er1 C1 71.7(3) 18_565 16_454
O2 Er1 C1 102.9(3) 32_556 16_454
O5 Er1 C1 110.3(3) . 16_454
O1 Er1 C1 24.2(3) 16_454 16_454
O7W Er1 C1 86.0(3) . 16_454
O2 Er1 C1 24.9(3) 16_454 16_454
C9 N1 C8 114.9(8) . .
C17 N2 C9 113.3(8) . .
C17 N3 C8 116.1(9) . .
O2 C1 O1 121.5(9) . .
O2 C1 C2 119.9(10) . .
O1 C1 C2 118.6(9) . .
O2 C1 Er1 73.6(6) . 16_554
O1 C1 Er1 48.9(5) . 16_554
C2 C1 Er1 162.8(7) . 16_554
C7 C2 C3 119.9(9) . .
C7 C2 C1 119.3(9) . .
C3 C2 C1 120.6(9) . .
C4 C3 C2 119.7(9) . .
C3 C4 C5 121.0(9) . .
C4 C5 C6 119.1(9) . .
C4 C5 C8 120.0(9) . .
C6 C5 C8 120.9(9) . .
C7 C6 C5 119.8(9) . .
C2 C7 C6 120.4(9) . .
N3 C8 N1 124.0(9) . .
N3 C8 C5 118.5(9) . .
N1 C8 C5 117.4(8) . .
N1 C9 N2 125.9(9) . .
N1 C9 C10 116.8(8) . .
N2 C9 C10 117.3(8) . .
C15 C10 C11 118.1(9) . .
C15 C10 C9 121.6(9) . .
C11 C10 C9 120.3(9) . .
C12 C11 C10 120.5(9) . .
C13 C12 C11 121.2(9) . .
C12 C13 C14 118.7(9) . .
C12 C13 C16 120.0(9) . .
C14 C13 C16 121.2(9) . .
C15 C14 C13 120.8(10) . .
C14 C15 C10 120.6(10) . .
O4 C16 O3 124.8(10) . .
O4 C16 C13 117.7(9) . .
O3 C16 C13 117.5(9) . .
N3 C17 N2 125.6(9) . .
N3 C17 C18 117.4(9) . .
N2 C17 C18 117.0(9) . .
C19 C18 C23 119.2(9) . .
C19 C18 C17 119.6(9) . .
C23 C18 C17 121.1(9) . .
C20 C19 C18 120.4(10) . .
C19 C20 C21 120.8(10) . .
C20 C21 C22 119.3(9) . .
C20 C21 C24 121.0(9) . .
C22 C21 C24 119.8(9) . .
C23 C22 C21 120.2(9) . .
C22 C23 C18 119.9(9) . .
O6 C24 O5 124.2(9) . .
O6 C24 C21 118.7(9) . .
O5 C24 C21 117.1(8) . .
C1 O1 Er1 106.8(6) . 16_554
C1 O2 Er1 176.1(8) . 28_565
C1 O2 Er1 81.5(6) . 16_554
Er1 O2 Er1 102.1(3) 28_565 16_554
C16 O3 Er1 141.5(7) . 30_655
C16 O4 Er1 135.6(7) . 2
C24 O5 Er1 143.6(7) . .
C24 O6 Er1 148.7(7) . 11_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O6 2.258(7) 11_454
Er1 O4 2.271(7) 2
Er1 O3 2.278(7) 18_565
Er1 O2 2.283(7) 32_556
Er1 O5 2.290(7) .
Er1 O1 2.327(7) 16_454
Er1 O7W 2.479(8) .
Er1 O2 2.865(9) 16_454
Er1 C1 2.954(10) 16_454
N1 C9 1.327(12) .
N1 C8 1.352(13) .
N2 C17 1.342(13) .
N2 C9 1.355(12) .
N3 C17 1.327(13) .
N3 C8 1.328(12) .
C1 O2 1.260(12) .
C1 O1 1.267(13) .
C1 C2 1.506(13) .
C1 Er1 2.954(10) 16_554
C2 C7 1.378(14) .
C2 C3 1.395(14) .
C3 C4 1.376(14) .
C4 C5 1.390(13) .
C5 C6 1.395(13) .
C5 C8 1.475(13) .
C6 C7 1.395(13) .
C9 C10 1.478(13) .
C10 C15 1.388(14) .
C10 C11 1.391(14) .
C11 C12 1.379(14) .
C12 C13 1.358(14) .
C13 C14 1.392(15) .
C13 C16 1.489(14) .
C14 C15 1.369(16) .
C16 O4 1.263(12) .
C16 O3 1.262(12) .
C17 C18 1.491(13) .
C18 C19 1.384(14) .
C18 C23 1.390(14) .
C19 C20 1.371(14) .
C20 C21 1.375(14) .
C21 C22 1.387(14) .
C21 C24 1.490(13) .
C22 C23 1.386(13) .
C24 O6 1.247(12) .
C24 O5 1.292(12) .
O1 Er1 2.327(7) 16_554
O2 Er1 2.283(7) 28_565
O2 Er1 2.865(9) 16_554
O3 Er1 2.278(7) 30_655
O4 Er1 2.271(7) 2
O6 Er1 2.258(7) 11_454
