# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Yingwei Li'
_publ_contact_author_address     
;
School of Chemistry and Chemical Engineering
South China University of Technology
Guangzhou 510640
P. R. China
;
_publ_contact_author_email       liyw@scut.edu.cn
_publ_contact_author_phone       '86 20 22236337'
_publ_contact_author_fax         '86 20 22236337'

_publ_section_title              
;
Uncoordinated carbonyl groups of MOFs as anchoring
sites for the preparation of highly active Pd nano-catalysts

;

_publ_contact_letter             
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to J. Mater. Chem.

Ying-Wei, Li
;
loop_
_publ_author_name
'Yingyi Pan'
'Deyun Ma'
'Huimin Liu'
'Hao Wu'
'Dehua He'
'Yingwei Li'

#====================================================================

# Attachment '- Tm.cif'

data_Tm
_database_code_depnum_ccdc_archive 'CCDC 711852'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H13 N3 O11 Tm'
_chemical_formula_sum            'C9 H13 N3 O11 Tm'
_chemical_formula_weight         508.15

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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0200(5)
_cell_length_b                   12.7722(11)
_cell_length_c                   13.1612(11)
_cell_angle_alpha                118.8290(10)
_cell_angle_beta                 90.6090(10)
_cell_angle_gamma                91.6870(10)
_cell_volume                     885.79(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3500
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             490
_exptl_absorpt_coefficient_mu    5.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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 APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4623
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.20
_reflns_number_total             3147
_reflns_number_gt                2771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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^)+(0.0519P)^2^+3.9259P] 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         3147
_refine_ls_number_parameters     212
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6106(14) 0.5189(7) 0.0945(7) 0.0221(18) Uani 1 1 d . . .
H1 H 0.6928 0.5341 0.1607 0.027 Uiso 1 1 calc R . .
N1 N 0.4236(11) 0.4522(6) 0.0699(6) 0.0215(15) Uani 1 1 d . . .
O1 O 0.0497(9) 0.3209(5) 0.0147(5) 0.0250(13) Uani 1 1 d . . .
Tm1 Tm 0.22197(5) 0.33935(3) 0.17829(3) 0.01648(13) Uani 1 1 d . . .
C2 C 0.3116(14) 0.4337(7) -0.0276(7) 0.0222(18) Uani 1 1 d . . .
N2 N 0.0703(11) 0.1211(6) 0.0558(6) 0.0199(14) Uani 1 1 d . . .
O2 O -0.0202(11) 0.3444(6) -0.1388(5) 0.0333(15) Uani 1 1 d . . .
C3 C 0.0960(13) 0.3600(7) -0.0544(7) 0.0206(17) Uani 1 1 d . . .
N3 N 0.0858(11) 0.4269(6) 0.3914(5) 0.0196(14) Uani 1 1 d . . .
O3 O 0.3066(10) 0.2144(5) 0.2520(5) 0.0281(14) Uani 1 1 d . . .
C4 C 0.1173(14) 0.0493(7) 0.1000(7) 0.0236(18) Uani 1 1 d . . .
C5 C -0.0473(14) 0.0712(7) -0.0447(7) 0.0254(19) Uani 1 1 d . . .
H5 H -0.0832 0.1181 -0.0785 0.030 Uiso 1 1 calc R . .
C6 C 0.2498(16) 0.1070(8) 0.2131(7) 0.030(2) Uani 1 1 d . . .
O1W O 0.4945(9) 0.2213(5) 0.0510(5) 0.0277(13) Uani 1 1 d D . .
H1W H 0.6206 0.2482 0.0823 0.041 Uiso 1 1 d RD . .
H2W H 0.4950 0.2095 -0.0175 0.041 Uiso 1 1 d RD . .
O2W O 0.1295(10) 0.5409(5) 0.2590(5) 0.0303(14) Uani 1 1 d D . .
H3W H 0.1963 0.5956 0.3179 0.045 Uiso 1 1 d RD . .
H4W H 0.0705 0.5705 0.2211 0.045 Uiso 1 1 d RD . .
O3W O 0.273(8) 0.149(4) 0.591(6) 0.96(9) Uani 1 1 d D . .
H5W H 0.1390 0.1428 0.5986 1.442 Uiso 1 1 d RD . .
H6W H 0.3092 0.2099 0.5875 1.442 Uiso 1 1 d RD . .
O4W O 0.786(5) 0.2898(12) 0.5291(12) 0.270(15) Uani 1 1 d D . .
H7W H 0.9030 0.2623 0.5354 0.405 Uiso 1 1 d RD . .
H8W H 0.6778 0.2672 0.5514 0.405 Uiso 1 1 d RD . .
O5W O 0.4197(13) 0.8029(7) 0.1672(6) 0.054(2) Uani 1 1 d D . .
H9W H 0.3067 0.8302 0.1517 0.081 Uiso 1 1 d RD . .
H10W H 0.5318 0.8464 0.1729 0.081 Uiso 1 1 d RD . .
O4 O 0.3004(16) 0.0440(6) 0.2562(7) 0.063(3) Uani 1 1 d . . .
O6 O -0.4631(9) 0.4311(5) 0.2960(5) 0.0232(13) Uani 1 1 d . . .
O5 O -0.1643(9) 0.3342(5) 0.2031(5) 0.0253(13) Uani 1 1 d . . .
C7 C -0.1239(12) 0.4604(7) 0.4034(7) 0.0174(16) Uani 1 1 d . . .
C8 C 0.2084(13) 0.4652(7) 0.4894(7) 0.0192(17) Uani 1 1 d . . .
H8 H 0.3538 0.4410 0.4849 0.023 Uiso 1 1 calc R . .
C9 C -0.2618(13) 0.4059(7) 0.2939(7) 0.0181(16) Uiso 1 1 d . . .

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
C1 0.026(5) 0.028(4) 0.015(4) 0.013(4) -0.005(3) -0.004(4)
N1 0.021(4) 0.026(4) 0.024(4) 0.017(3) -0.006(3) -0.002(3)
O1 0.023(3) 0.029(3) 0.022(3) 0.012(3) -0.006(2) -0.009(3)
Tm1 0.0125(2) 0.0200(2) 0.01556(19) 0.00767(15) -0.00355(13) -0.00109(13)
C2 0.024(5) 0.023(4) 0.022(4) 0.013(4) 0.005(4) 0.005(4)
N2 0.020(4) 0.017(3) 0.022(3) 0.009(3) -0.001(3) 0.002(3)
O2 0.037(4) 0.043(4) 0.027(3) 0.024(3) -0.017(3) -0.009(3)
C3 0.020(4) 0.022(4) 0.024(4) 0.014(4) 0.000(4) 0.000(3)
N3 0.020(4) 0.026(4) 0.012(3) 0.009(3) -0.003(3) 0.001(3)
O3 0.040(4) 0.021(3) 0.021(3) 0.009(3) -0.011(3) -0.004(3)
C4 0.022(4) 0.021(4) 0.024(4) 0.009(4) -0.002(4) 0.000(3)
C5 0.028(5) 0.026(5) 0.026(5) 0.017(4) -0.011(4) -0.001(4)
C6 0.042(6) 0.028(5) 0.022(4) 0.014(4) -0.012(4) -0.007(4)
O1W 0.017(3) 0.038(4) 0.019(3) 0.008(3) -0.004(2) -0.001(3)
O2W 0.043(4) 0.023(3) 0.028(3) 0.015(3) 0.000(3) 0.006(3)
O3W 0.43(6) 0.42(6) 1.09(14) -0.39(7) -0.37(8) 0.13(5)
O4W 0.62(5) 0.075(10) 0.081(10) 0.020(8) -0.055(18) -0.056(17)
O5W 0.058(5) 0.056(5) 0.047(5) 0.025(4) -0.003(4) 0.005(4)
O4 0.116(8) 0.030(4) 0.047(5) 0.023(4) -0.045(5) -0.018(4)
O6 0.014(3) 0.034(3) 0.025(3) 0.017(3) -0.003(2) -0.001(2)
O5 0.015(3) 0.031(3) 0.022(3) 0.007(3) -0.005(2) -0.001(2)
C7 0.012(4) 0.026(4) 0.018(4) 0.014(4) -0.004(3) -0.004(3)
C8 0.010(4) 0.028(4) 0.021(4) 0.013(4) -0.002(3) 0.004(3)

_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
C1 N1 1.329(10) . ?
C1 C2 1.366(11) 2_665 ?
C1 H1 0.9300 . ?
N1 C2 1.356(10) . ?
N1 Tm1 2.740(6) . ?
O1 C3 1.262(9) . ?
O1 Tm1 2.283(5) . ?
Tm1 O3 2.298(6) . ?
Tm1 O6 2.329(5) 1_655 ?
Tm1 O2W 2.350(6) . ?
Tm1 O1W 2.354(6) . ?
Tm1 O5 2.355(6) . ?
Tm1 N2 2.586(6) . ?
Tm1 N3 2.620(6) . ?
C2 C1 1.366(11) 2_665 ?
C2 C3 1.515(11) . ?
N2 C4 1.337(10) . ?
N2 C5 1.341(10) . ?
O2 C3 1.234(10) . ?
N3 C7 1.332(10) . ?
N3 C8 1.341(10) . ?
O3 C6 1.245(10) . ?
C4 C5 1.397(11) 2 ?
C4 C6 1.509(11) . ?
C5 C4 1.397(11) 2 ?
C5 H5 0.9300 . ?
C6 O4 1.230(11) . ?
O1W H1W 0.8400 . ?
O1W H2W 0.8400 . ?
O2W H3W 0.8400 . ?
O2W H4W 0.8400 . ?
O3W H5W 0.8203 . ?
O3W H6W 0.8212 . ?
O4W H7W 0.8164 . ?
O4W H8W 0.8175 . ?
O5W H9W 0.8400 . ?
O5W H10W 0.8401 . ?
O6 C9 1.260(9) . ?
O6 Tm1 2.329(5) 1_455 ?
O5 C9 1.266(9) . ?
C7 C8 1.380(11) 2_566 ?
C7 C9 1.491(11) . ?
C8 C7 1.380(11) 2_566 ?
C8 H8 0.9300 . ?

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
N1 C1 C2 123.5(7) . 2_665 ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 2_665 . ?
C1 N1 C2 115.3(7) . . ?
C1 N1 Tm1 131.8(5) . . ?
C2 N1 Tm1 112.9(5) . . ?
C3 O1 Tm1 133.4(5) . . ?
O1 Tm1 O3 136.6(2) . . ?
O1 Tm1 O6 140.04(19) . 1_655 ?
O3 Tm1 O6 76.1(2) . 1_655 ?
O1 Tm1 O2W 84.1(2) . . ?
O3 Tm1 O2W 134.9(2) . . ?
O6 Tm1 O2W 80.0(2) 1_655 . ?
O1 Tm1 O1W 84.8(2) . . ?
O3 Tm1 O1W 78.0(2) . . ?
O6 Tm1 O1W 81.02(19) 1_655 . ?
O2W Tm1 O1W 134.8(2) . . ?
O1 Tm1 O5 72.4(2) . . ?
O3 Tm1 O5 96.0(2) . . ?
O6 Tm1 O5 136.83(19) 1_655 . ?
O2W Tm1 O5 76.4(2) . . ?
O1W Tm1 O5 139.7(2) . . ?
O1 Tm1 N2 71.5(2) . . ?
O3 Tm1 N2 65.1(2) . . ?
O6 Tm1 N2 135.1(2) 1_655 . ?
O2W Tm1 N2 144.1(2) . . ?
O1W Tm1 N2 69.9(2) . . ?
O5 Tm1 N2 71.5(2) . . ?
O1 Tm1 N3 131.1(2) . . ?
O3 Tm1 N3 69.7(2) . . ?
O6 Tm1 N3 74.8(2) 1_655 . ?
O2W Tm1 N3 67.4(2) . . ?
O1W Tm1 N3 143.2(2) . . ?
O5 Tm1 N3 62.94(19) . . ?
N2 Tm1 N3 109.6(2) . . ?
O1 Tm1 N1 62.69(19) . . ?
O3 Tm1 N1 139.8(2) . . ?
O6 Tm1 N1 77.36(19) 1_655 . ?
O2W Tm1 N1 67.5(2) . . ?
O1W Tm1 N1 68.5(2) . . ?
O5 Tm1 N1 123.8(2) . . ?
N2 Tm1 N1 119.4(2) . . ?
N3 Tm1 N1 130.0(2) . . ?
N1 C2 C1 121.2(8) . 2_665 ?
N1 C2 C3 115.4(7) . . ?
C1 C2 C3 123.4(7) 2_665 . ?
C4 N2 C5 116.4(7) . . ?
C4 N2 Tm1 114.6(5) . . ?
C5 N2 Tm1 129.0(5) . . ?
O2 C3 O1 125.5(7) . . ?
O2 C3 C2 118.9(7) . . ?
O1 C3 C2 115.6(7) . . ?
C7 N3 C8 116.5(7) . . ?
C7 N3 Tm1 113.4(5) . . ?
C8 N3 Tm1 128.3(5) . . ?
C6 O3 Tm1 128.4(5) . . ?
N2 C4 C5 121.9(8) . 2 ?
N2 C4 C6 115.6(7) . . ?
C5 C4 C6 122.5(7) 2 . ?
N2 C5 C4 121.7(7) . 2 ?
N2 C5 H5 119.1 . . ?
C4 C5 H5 119.1 2 . ?
O4 C6 O3 125.7(8) . . ?
O4 C6 C4 118.0(8) . . ?
O3 C6 C4 116.2(7) . . ?
Tm1 O1W H1W 108.8 . . ?
Tm1 O1W H2W 120.1 . . ?
H1W O1W H2W 109.1 . . ?
Tm1 O2W H3W 122.4 . . ?
Tm1 O2W H4W 123.9 . . ?
H3W O2W H4W 109.1 . . ?
H5W O3W H6W 113.2 . . ?
H7W O4W H8W 114.3 . . ?
H9W O5W H10W 109.2 . . ?
C9 O6 Tm1 135.4(5) . 1_455 ?
C9 O5 Tm1 124.3(5) . . ?
N3 C7 C8 121.9(7) . 2_566 ?
N3 C7 C9 115.0(7) . . ?
C8 C7 C9 123.1(7) 2_566 . ?
N3 C8 C7 121.6(7) . 2_566 ?
N3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 2_566 . ?
O6 C9 O5 124.1(7) . . ?
O6 C9 C7 120.0(7) . . ?
O5 C9 C7 115.9(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H4W O2 0.84 1.90 2.712(8) 163.7 2_565
O2W H3W O4W 0.84 1.83 2.608(15) 153.1 2_666
O1W H2W O5W 0.84 1.97 2.792(9) 164.6 2_665
O1W H1W O5 0.84 1.90 2.694(8) 158.0 1_655

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.213