# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Angeles Monge'
_publ_contact_author_email       AMONGE@ICMM.CSIC.ES

_publ_section_title              
;
A new Scandium Metal Organic Framework built
up from Octadecasil zeolitic cages as heterogeneous catalyst.
;
loop_
_publ_author_name
'Angeles Monge'
'Felipe Gandara'
'Berta Gomez-Lor'
'Enrique Gutierrez-Puebla'
'Marta Iglesias'
;
N.Snejko
;

# Attachment 'compound11.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 706458'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 O12 Sc2'
_chemical_formula_sum            'C12 O12 Sc2'
_chemical_formula_weight         426.04

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   15.2431(11)
_cell_length_b                   15.2431(11)
_cell_length_c                   20.579(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4141.0(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6655
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.95

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10062
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.95
_reflns_number_total             1086
_reflns_number_gt                1001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0690P)^2^+14.6838P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1086
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003

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
Sc1 Sc 1.0000 0.0000 0.2500 0.0151(3) Uani 1 6 d S . .
Sc2 Sc 1.05856(4) 0.3333 0.0833 0.0150(2) Uani 1 2 d S . .
O2 O 0.90909(12) 0.21996(13) 0.10068(9) 0.0209(4) Uani 1 1 d . . .
C2 C 0.86936(17) 0.12506(18) 0.10173(12) 0.0163(5) Uani 1 1 d . . .
C1 C 0.88123(18) 0.05293(17) 0.14270(11) 0.0183(5) Uani 1 1 d . . .
O3 O 1.03291(16) 0.29184(17) -0.01365(9) 0.0295(5) Uani 1 1 d . . .
O4 O 1.20953(14) 0.44052(16) 0.06652(11) 0.0327(5) Uani 1 1 d . . .
C4 C 0.80711(18) -0.03045(18) 0.10193(12) 0.0208(5) Uani 1 1 d . . .
O1 O 0.93460(14) 0.06194(14) 0.19101(9) 0.0258(4) Uani 1 1 d . . .
C3 C 0.79445(19) 0.04165(18) 0.06222(11) 0.0199(5) Uani 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
Sc1 0.0158(4) 0.0158(4) 0.0135(5) 0.000 0.000 0.00792(18)
Sc2 0.0134(3) 0.0134(3) 0.0182(4) -0.0003(2) -0.00016(10) 0.00669(17)
O2 0.0162(8) 0.0139(8) 0.0316(10) 0.0020(7) 0.0010(7) 0.0068(7)
C2 0.0147(10) 0.0168(11) 0.0169(11) 0.0005(8) 0.0004(8) 0.0076(9)
C1 0.0163(11) 0.0166(11) 0.0211(11) 0.0009(8) -0.0005(9) 0.0075(9)
O3 0.0335(11) 0.0374(11) 0.0217(9) -0.0084(8) 0.0007(8) 0.0207(9)
O4 0.0136(9) 0.0313(11) 0.0491(13) 0.0117(9) 0.0019(8) 0.0079(8)
C4 0.0186(11) 0.0179(12) 0.0233(12) 0.0003(9) -0.0018(9) 0.0072(9)
O1 0.0262(9) 0.0243(9) 0.0265(9) 0.0000(7) -0.0091(7) 0.0124(8)
C3 0.0178(11) 0.0203(11) 0.0193(11) 0.0006(9) 0.0001(9) 0.0077(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
Sc1 O1 2.0737(18) 4_645 ?
Sc1 O1 2.0737(18) 2_645 ?
Sc1 O1 2.0737(18) 6_765 ?
Sc1 O1 2.0737(18) 3_765 ?
Sc1 O1 2.0737(18) . ?
Sc1 O1 2.0737(18) 5 ?
Sc2 O3 2.0709(19) 17_554 ?
Sc2 O3 2.0710(19) . ?
Sc2 O4 2.080(2) . ?
Sc2 O4 2.080(2) 17_554 ?
Sc2 O2 2.0899(17) 17_554 ?
Sc2 O2 2.0899(17) . ?
O2 C2 1.259(3) . ?
C2 C3 1.459(3) . ?
C2 C1 1.467(3) . ?
C1 O1 1.248(3) . ?
C1 C4 1.470(3) . ?
O3 C3 1.253(3) 20_665 ?
O4 C4 1.250(3) 16_644 ?
C4 O4 1.250(3) 16_534 ?
C4 C3 1.458(3) . ?
C3 O3 1.253(3) 21_545 ?

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
O1 Sc1 O1 89.79(11) 4_645 2_645 ?
O1 Sc1 O1 89.19(8) 4_645 6_765 ?
O1 Sc1 O1 178.54(11) 2_645 6_765 ?
O1 Sc1 O1 91.84(10) 4_645 3_765 ?
O1 Sc1 O1 89.19(8) 2_645 3_765 ?
O1 Sc1 O1 89.79(11) 6_765 3_765 ?
O1 Sc1 O1 178.54(11) 4_645 . ?
O1 Sc1 O1 89.19(8) 2_645 . ?
O1 Sc1 O1 91.84(10) 6_765 . ?
O1 Sc1 O1 89.19(8) 3_765 . ?
O1 Sc1 O1 89.19(8) 4_645 5 ?
O1 Sc1 O1 91.84(10) 2_645 5 ?
O1 Sc1 O1 89.19(8) 6_765 5 ?
O1 Sc1 O1 178.54(11) 3_765 5 ?
O1 Sc1 O1 89.79(11) . 5 ?
O3 Sc2 O3 175.86(12) 17_554 . ?
O3 Sc2 O4 90.35(9) 17_554 . ?
O3 Sc2 O4 92.60(9) . . ?
O3 Sc2 O4 92.60(9) 17_554 17_554 ?
O3 Sc2 O4 90.35(9) . 17_554 ?
O4 Sc2 O4 88.92(12) . 17_554 ?
O3 Sc2 O2 87.18(8) 17_554 17_554 ?
O3 Sc2 O2 90.02(8) . 17_554 ?
O4 Sc2 O2 88.13(7) . 17_554 ?
O4 Sc2 O2 177.04(8) 17_554 17_554 ?
O3 Sc2 O2 90.02(8) 17_554 . ?
O3 Sc2 O2 87.18(8) . . ?
O4 Sc2 O2 177.04(8) . . ?
O4 Sc2 O2 88.13(7) 17_554 . ?
O2 Sc2 O2 94.82(9) 17_554 . ?
C2 O2 Sc2 130.73(15) . . ?
O2 C2 C3 135.2(2) . . ?
O2 C2 C1 134.6(2) . . ?
C3 C2 C1 90.19(19) . . ?
O1 C1 C2 133.9(2) . . ?
O1 C1 C4 136.6(2) . . ?
C2 C1 C4 89.45(19) . . ?
C3 O3 Sc2 151.57(19) 20_665 . ?
C4 O4 Sc2 155.75(19) 16_644 . ?
O4 C4 C3 135.3(2) 16_534 . ?
O4 C4 C1 134.4(2) 16_534 . ?
C3 C4 C1 90.13(19) . . ?
C1 O1 Sc1 148.39(17) . . ?
O3 C3 C4 133.7(2) 21_545 . ?
O3 C3 C2 136.1(2) 21_545 . ?
C4 C3 C2 90.21(19) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.95
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.107