Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'ProfD Yong Qiu'
_publ_contact_author_address     
;
Chemistry
Key Lab of Organic Optoelectronics & Molecular Engineering of Ministry
of Educat
Tsinghua University
Beijing
100084
CHINA
;

_publ_contact_author_email       QIUY@MAIL.TSINGHUA.EDU.CN

_publ_section_title              
;
Strongly Luminescent Binuclear Aluminum Chelate with
Polymer-Like Molecular Packing and Solution-processibility
;
loop_
_publ_author_name
'Yong Qiu'
'Gang T. Lei'
'Juan Qiao'
'Li D. Wang'
'Guo S. Wu'
'Jun F. Xie'

data_qj-8
_database_code_depnum_ccdc_archive 'CCDC 197758'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;dimer of (sacylidene aniline)(2,2,6,6-tetramethylheptandi-3,5-
one)aluminium
;
_chemical_melting_point          ?
_chemical_formula_structure      ?
_chemical_formula_sum            'C48 H56 Al2 N2 O8'
_chemical_formula_weight         842.91

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4499(9)
_cell_length_b                   10.5525(7)
_cell_length_c                   15.9848(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.351(2)
_cell_angle_gamma                90.00
_cell_volume                     2264.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1886
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      21.5

_exptl_crystal_description       granular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean '15\mm x 15\mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12288
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3989
_reflns_number_gt                2719
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        'SMART (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr.
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3989
_refine_ls_number_parameters     289
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.005

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
Al1 Al 0.960591(19) 0.04283(3) 0.083196(16) 0.06648(9) Uani 1 1 d . . .
O1 O 0.84554(4) -0.05483(6) 0.07555(3) 0.0642(2) Uani 1 1 d . . .
O2 O 0.98901(4) -0.02197(7) 0.19148(4) 0.0752(2) Uani 1 1 d . . .
O3 O 1.05275(4) -0.07422(6) 0.03644(3) 0.0662(2) Uani 1 1 d . . .
O4 O 0.89460(5) 0.18678(7) 0.10984(4) 0.0815(2) Uani 1 1 d . . .
N1 N 1.07061(8) 0.17388(12) 0.10942(8) 0.0547(4) Uani 0.50 1 d PD . .
N1' N 1.10259(10) 0.11013(12) 0.10863(8) 0.0573(5) Uani 0.50 1 d PD . .
C1 C 0.63573(9) -0.02928(16) 0.08351(15) 0.2263(12) Uani 1 1 d . . .
H1A H 0.6684 0.0130 0.0396 0.340 Uiso 1 1 calc R . .
H1B H 0.6332 0.0262 0.1309 0.340 Uiso 1 1 calc R . .
H1C H 0.5692 -0.0517 0.0639 0.340 Uiso 1 1 calc R . .
C2 C 0.69364(9) -0.23156(15) 0.03423(7) 0.1369(6) Uani 1 1 d . . .
H2A H 0.7245 -0.1884 -0.0104 0.205 Uiso 1 1 calc R . .
H2B H 0.6266 -0.2541 0.0162 0.205 Uiso 1 1 calc R . .
H2C H 0.7307 -0.3069 0.0489 0.205 Uiso 1 1 calc R . .
C3 C 0.64130(8) -0.21445(16) 0.17639(7) 0.1606(6) Uani 1 1 d . . .
H3A H 0.5752 -0.2377 0.1562 0.241 Uiso 1 1 calc R . .
H3B H 0.6378 -0.1598 0.2241 0.241 Uiso 1 1 calc R . .
H3C H 0.6782 -0.2894 0.1922 0.241 Uiso 1 1 calc R . .
C4 C 0.69228(6) -0.14655(10) 0.10866(6) 0.0659(3) Uani 1 1 d . . .
C5 C 0.79888(6) -0.10495(8) 0.13385(5) 0.0510(3) Uani 1 1 d . . .
C6 C 0.83985(6) -0.12074(9) 0.21458(5) 0.0612(3) Uani 1 1 d . . .
H6A H 0.8011 -0.1578 0.2542 0.073 Uiso 1 1 calc R . .
C7 C 0.93611(6) -0.08383(8) 0.23918(5) 0.0519(3) Uani 1 1 d . . .
C8 C 0.98599(6) -0.11999(9) 0.32388(5) 0.0582(3) Uani 1 1 d . . .
C9 C 1.05995(10) -0.01806(14) 0.35210(7) 0.1364(6) Uani 1 1 d . . .
H9A H 1.1072 -0.0063 0.3100 0.205 Uiso 1 1 calc R . .
H9B H 1.0943 -0.0433 0.4037 0.205 Uiso 1 1 calc R . .
H9C H 1.0252 0.0600 0.3604 0.205 Uiso 1 1 calc R . .
C10 C 0.91518(9) -0.13668(15) 0.39145(7) 0.1205(6) Uani 1 1 d . . .
H10A H 0.8673 -0.2008 0.3751 0.181 Uiso 1 1 calc R . .
H10B H 0.8814 -0.0581 0.4004 0.181 Uiso 1 1 calc R . .
H10C H 0.9513 -0.1619 0.4423 0.181 Uiso 1 1 calc R . .
C11 C 1.04211(11) -0.23885(13) 0.30999(8) 0.1548(6) Uani 1 1 d . . .
H11A H 1.0877 -0.2254 0.2668 0.232 Uiso 1 1 calc R . .
H11B H 0.9963 -0.3052 0.2932 0.232 Uiso 1 1 calc R . .
H11C H 1.0786 -0.2627 0.3610 0.232 Uiso 1 1 calc R . .
C12 C 1.14348(6) -0.09092(9) 0.07769(5) 0.0629(3) Uani 1 1 d D . .
C13 C 1.19407(9) -0.20223(12) 0.07585(7) 0.1023(5) Uani 1 1 d . . .
H13A H 1.1677 -0.2705 0.0452 0.123 Uiso 1 1 calc R . .
C14 C 1.28458(10) -0.21278(17) 0.11972(8) 0.1603(6) Uani 1 1 d . . .
H14A H 1.3197 -0.2885 0.1175 0.192 Uiso 1 1 calc R . .
C15 C 1.32381(9) -0.1164(2) 0.16575(8) 0.1740(9) Uani 1 1 d . . .
H15A H 1.3841 -0.1269 0.1964 0.209 Uiso 1 1 calc R . .
C16 C 1.27529(8) -0.00348(15) 0.16746(7) 0.1262(5) Uani 1 1 d D . .
H16A H 1.3031 0.0633 0.1987 0.151 Uiso 1 1 calc R . .
C17 C 1.18408(6) 0.01280(9) 0.12263(6) 0.0724(3) Uani 1 1 d D . .
C18 C 1.15945(11) 0.14069(16) 0.13444(10) 0.0733(6) Uani 0.50 1 d PD . .
H18A H 1.2063 0.2004 0.1592 0.088 Uiso 0.50 1 d PR . .
C18' C 1.12069(13) 0.22692(16) 0.11954(11) 0.0790(8) Uani 0.50 1 d PD . .
H18B H 1.1870 0.2572 0.1329 0.095 Uiso 0.50 1 d PR . .
C19 C 1.03914(7) 0.30944(10) 0.11552(6) 0.0782(4) Uani 1 1 d D . .
C20 C 0.93682(7) 0.29918(10) 0.11247(5) 0.0702(3) Uani 1 1 d D . .
C21 C 0.88187(9) 0.41199(12) 0.11296(7) 0.1005(5) Uani 1 1 d . . .
H21A H 0.8127 0.4092 0.1104 0.121 Uiso 1 1 calc R . .
C22 C 0.93004(14) 0.52648(13) 0.11727(8) 0.1493(7) Uani 1 1 d . . .
H22A H 0.8929 0.6007 0.1183 0.179 Uiso 1 1 calc R . .
C23 C 1.03052(14) 0.53363(16) 0.12004(9) 0.1829(8) Uani 1 1 d . . .
H23A H 1.0621 0.6120 0.1229 0.219 Uiso 1 1 calc R . .
C24 C 1.08374(10) 0.42748(15) 0.11862(7) 0.1355(6) Uani 1 1 d D . .
H24A H 1.1528 0.4328 0.1197 0.163 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.05484(13) 0.09740(19) 0.04531(13) 0.02000(14) -0.01317(11) -0.03243(14)
O1 0.0493(3) 0.0942(4) 0.0477(3) 0.0189(3) -0.0094(3) -0.0254(3)
O2 0.0530(3) 0.1215(5) 0.0493(3) 0.0281(4) -0.0119(3) -0.0308(3)
O3 0.0484(3) 0.0995(4) 0.0488(3) 0.0207(3) -0.0140(3) -0.0245(3)
O4 0.0853(4) 0.0975(5) 0.0609(4) 0.0104(4) -0.0024(3) -0.0243(4)
N1 0.0423(6) 0.0841(9) 0.0368(7) 0.0034(7) -0.0045(6) -0.0311(7)
N1' 0.0718(9) 0.0580(8) 0.0423(7) -0.0031(7) 0.0055(7) -0.0185(7)
C1 0.0547(7) 0.1502(14) 0.466(3) 0.0374(19) -0.0577(12) 0.0171(9)
C2 0.1018(8) 0.2200(13) 0.0893(8) -0.0483(9) 0.0079(7) -0.0849(8)
C3 0.1029(7) 0.3086(16) 0.0706(7) 0.0075(10) 0.0075(6) -0.1260(7)
C4 0.0462(4) 0.0928(7) 0.0582(5) -0.0018(5) -0.0004(4) -0.0209(5)
C5 0.0444(4) 0.0583(5) 0.0501(4) -0.0002(4) 0.0029(4) -0.0080(4)
C6 0.0557(5) 0.0810(6) 0.0466(5) 0.0090(5) 0.0000(4) -0.0171(5)
C7 0.0492(4) 0.0619(5) 0.0443(4) 0.0059(4) 0.0000(4) -0.0012(4)
C8 0.0595(5) 0.0741(6) 0.0401(4) 0.0095(4) -0.0050(4) 0.0018(5)
C9 0.1626(11) 0.1542(12) 0.0845(7) 0.0321(8) -0.0590(7) -0.0555(10)
C10 0.0969(8) 0.2062(14) 0.0577(6) 0.0285(8) -0.0009(6) 0.0175(10)
C11 0.2292(12) 0.1593(10) 0.0703(7) -0.0105(8) -0.0402(8) 0.1213(8)
C12 0.0513(4) 0.0880(6) 0.0478(5) 0.0174(5) -0.0111(4) -0.0166(5)
C13 0.1380(10) 0.0987(8) 0.0671(6) 0.0196(6) -0.0206(7) 0.0245(8)
C14 0.1576(10) 0.2433(14) 0.0785(8) 0.0357(9) -0.0064(8) 0.1168(9)
C15 0.0637(7) 0.387(3) 0.0693(7) 0.0352(12) -0.0126(6) 0.0310(12)
C16 0.0815(6) 0.2353(14) 0.0605(6) -0.0001(8) -0.0083(5) -0.0829(7)
C17 0.0591(5) 0.1073(7) 0.0506(5) 0.0052(5) 0.0013(4) -0.0301(5)
C18 0.0725(10) 0.1076(14) 0.0376(9) 0.0042(10) -0.0154(8) -0.0511(10)
C18' 0.0580(11) 0.1321(18) 0.0464(10) 0.0183(12) -0.0003(9) 0.0008(12)
C19 0.0804(6) 0.1113(8) 0.0428(5) -0.0016(6) 0.0013(5) -0.0203(6)
C20 0.0752(6) 0.0936(7) 0.0419(5) 0.0046(5) 0.0041(4) -0.0115(6)
C21 0.1062(8) 0.1248(10) 0.0723(7) 0.0116(7) 0.0199(6) 0.0243(8)
C22 0.2839(18) 0.0774(8) 0.0910(9) 0.0012(8) 0.0497(11) 0.0241(11)
C23 0.2989(18) 0.1678(12) 0.0859(9) -0.0363(9) 0.0464(11) -0.1188(12)
C24 0.1268(9) 0.2165(14) 0.0629(7) -0.0147(9) 0.0024(7) -0.0787(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Al1 O4 1.8223(8) . ?
Al1 O1 1.8573(6) . ?
Al1 O2 1.8795(6) . ?
Al1 O3 1.9312(7) . ?
Al1 O3 1.9387(6) 3_755 ?
Al1 N1 2.0507(12) . ?
Al1 N1' 2.0558(13) . ?
O1 C5 1.2689(10) . ?
O2 C7 1.2558(10) . ?
O3 C12 1.3641(10) . ?
O3 Al1 1.9387(6) 3_755 ?
O4 C20 1.3147(13) . ?
N1 C18 1.2863(19) . ?
N1 C19 1.4965(16) . ?
N1' C18' 1.266(2) . ?
N1' C17 1.5092(16) . ?
C1 C4 1.4951(19) . ?
C2 C4 1.4910(16) . ?
C3 C4 1.4975(16) . ?
C4 C5 1.5307(11) . ?
C5 C6 1.3834(11) . ?
C6 C7 1.3866(11) . ?
C7 C8 1.5241(11) . ?
C8 C11 1.4872(17) . ?
C8 C10 1.4916(14) . ?
C8 C9 1.5157(16) . ?
C12 C13 1.3586(16) . ?
C12 C17 1.4023(13) . ?
C13 C14 1.3734(18) . ?
C14 C15 1.345(2) . ?
C15 C16 1.359(2) . ?
C16 C17 1.3947(13) . ?
C17 C18 1.4049(19) . ?
C18' C19 1.3989(19) . ?
C19 C20 1.3785(14) . ?
C19 C24 1.3822(19) . ?
C20 C21 1.4015(16) . ?
C21 C22 1.3707(19) . ?
C22 C23 1.352(3) . ?
C23 C24 1.330(2) . ?

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
O4 Al1 O1 93.59(3) . . ?
O4 Al1 O2 99.42(3) . . ?
O1 Al1 O2 89.00(3) . . ?
O4 Al1 O3 162.95(3) . . ?
O1 Al1 O3 99.83(3) . . ?
O2 Al1 O3 91.33(3) . . ?
O4 Al1 O3 94.01(3) . 3_755 ?
O1 Al1 O3 90.07(3) . 3_755 ?
O2 Al1 O3 166.58(3) . 3_755 ?
O3 Al1 O3 75.64(3) . 3_755 ?
O4 Al1 N1 75.26(4) . . ?
O1 Al1 N1 167.45(4) . . ?
O2 Al1 N1 87.23(4) . . ?
O3 Al1 N1 92.21(4) . . ?
O3 Al1 N1 96.34(4) 3_755 . ?
O4 Al1 N1' 97.20(4) . . ?
O1 Al1 N1' 164.91(4) . . ?
O2 Al1 N1' 78.87(4) . . ?
O3 Al1 N1' 71.80(4) . . ?
O3 Al1 N1' 99.64(4) 3_755 . ?
C5 O1 Al1 128.97(5) . . ?
C7 O2 Al1 131.02(5) . . ?
C12 O3 Al1 118.15(5) . . ?
C12 O3 Al1 121.84(5) . 3_755 ?
Al1 O3 Al1 104.36(3) . 3_755 ?
C20 O4 Al1 122.96(6) . . ?
C18 N1 C19 120.08(12) . . ?
C18 N1 Al1 121.74(11) . . ?
C19 N1 Al1 117.03(7) . . ?
C18' N1' C17 120.65(13) . . ?
C18' N1' Al1 122.16(11) . . ?
C17 N1' Al1 116.90(8) . . ?
C2 C4 C1 108.26(12) . . ?
C2 C4 C3 108.45(10) . . ?
C1 C4 C3 110.07(11) . . ?
C2 C4 C5 109.11(8) . . ?
C1 C4 C5 106.70(9) . . ?
C3 C4 C5 114.11(8) . . ?
O1 C5 C6 123.23(7) . . ?
O1 C5 C4 114.98(7) . . ?
C6 C5 C4 121.79(8) . . ?
C5 C6 C7 123.03(8) . . ?
O2 C7 C6 121.77(7) . . ?
O2 C7 C8 115.71(7) . . ?
C6 C7 C8 122.47(8) . . ?
C11 C8 C10 111.08(10) . . ?
C11 C8 C9 108.24(9) . . ?
C10 C8 C9 107.70(9) . . ?
C11 C8 C7 106.23(8) . . ?
C10 C8 C7 113.97(8) . . ?
C9 C8 C7 109.51(8) . . ?
C13 C12 O3 122.43(9) . . ?
C13 C12 C17 120.36(9) . . ?
O3 C12 C17 117.22(8) . . ?
C12 C13 C14 119.29(12) . . ?
C15 C14 C13 121.71(15) . . ?
C14 C15 C16 120.03(12) . . ?
C15 C16 C17 120.43(12) . . ?
C16 C17 C12 118.13(10) . . ?
C16 C17 C18 104.86(11) . . ?
C12 C17 C18 136.95(10) . . ?
C16 C17 N1' 140.30(11) . . ?
C12 C17 N1' 101.39(8) . . ?
N1 C18 C17 116.22(13) . . ?
N1' C18' C19 117.10(14) . . ?
C20 C19 C24 120.15(11) . . ?
C20 C19 C18' 136.99(12) . . ?
C24 C19 C18' 102.82(11) . . ?
C20 C19 N1 102.02(9) . . ?
C24 C19 N1 137.73(10) . . ?
O4 C20 C19 120.03(9) . . ?
O4 C20 C21 122.65(9) . . ?
C19 C20 C21 117.31(10) . . ?
C22 C21 C20 120.07(12) . . ?
C23 C22 C21 121.31(14) . . ?
C24 C23 C22 119.37(16) . . ?
C23 C24 C19 121.78(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.045

##############################################################################
### VALIDATION RESPONSE FORM (VRF) ###
### ###
### AUTHOR: PLEASE INSERT THE BLOCK OF TEXT FROM HERE TO THE END OF THE ###
### VRF IN YOUR CIF AND ADD YOUR RESPONSE(S) IN THE APPROPRIATE PLACE(S). ###
### THE BLOCK SHOULD BE INSERTED IN THE CIF AFTER THE FIRST DATABLOCK ###
### IDENTIFIER. ###
### ###
##############################################################################
_vrf_PLAT242_ALERT_2_A_QJ-8      
;
PROBLEM: Check Low Ueq as Compared to Neighbors
RESPONSE:

The displacement parameters for the terminal carbon atoms of tert-butyl
groups are very large because of the rotation of C-C single bond. The
displacement parameters for some carbon atoms of Schiff base are large
too because of its diorientation disordered.
;