# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_T8-I


_cell_measurement_pressure       101.325
#Added by publCIF




_symmetry_space_group_name_hall  '-P 1'
#Added by publCIF



_audit_update_record             
;
2013-05-10 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Octakis(3-iodopropyl)octasilsesquioxane
;
_chemical_name_common            Octakis(3-iodopropyl)octasilsesquioxane
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 I8 O12 Si8'
_chemical_formula_sum            'C24 H48 I8 O12 Si8'
_chemical_formula_weight         1768.54

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'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 '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'

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

_cell_length_a                   8.8808(15)
_cell_length_b                   12.262(2)
_cell_length_c                   12.529(2)
_cell_angle_alpha                111.216(7)
_cell_angle_beta                 95.856(7)
_cell_angle_gamma                98.847(6)
_cell_volume                     1238.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      32.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    5.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0392
_exptl_absorpt_correction_T_max  0.1098
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            20149
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         32.22
_reflns_number_total             8585
_reflns_number_gt                8135
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF for Windows (Westrip, 2010)'

_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^ > 2\s(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^)+(0.0484P)^2^+7.1723P] 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         8585
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_restrained_S_all      0.820
_refine_ls_shift/su_max          0.002
_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 0.3264(3) 0.2904(2) 0.4098(2) 0.0107(4) Uani 1 1 d U . .
H1A H 0.4068 0.3623 0.4403 0.013 Uiso 1 1 calc R . .
H1B H 0.3114 0.2620 0.3257 0.013 Uiso 1 1 calc R . .
C2 C 0.1764(3) 0.3236(2) 0.4492(2) 0.0127(4) Uani 1 1 d U . .
H2A H 0.1059 0.2515 0.4418 0.015 Uiso 1 1 calc R . .
H2B H 0.1993 0.3761 0.5307 0.015 Uiso 1 1 calc R . .
C3 C 0.0965(3) 0.3847(2) 0.3812(3) 0.0197(5) Uani 1 1 d U . .
H3A H -0.0018 0.3962 0.4060 0.024 Uiso 1 1 calc R . .
H3B H 0.0757 0.3334 0.2993 0.024 Uiso 1 1 calc R . .
C4 C 0.7959(3) 0.1103(2) 0.2684(2) 0.0103(4) Uani 1 1 d U . .
H4A H 0.8067 0.1956 0.2882 0.012 Uiso 1 1 calc R . .
H4B H 0.8985 0.0949 0.2825 0.012 Uiso 1 1 calc R . .
C5 C 0.7292(3) 0.0447(2) 0.1393(2) 0.0138(4) Uani 1 1 d U . .
H5A H 0.7224 -0.0405 0.1177 0.017 Uiso 1 1 calc R . .
H5B H 0.6256 0.0581 0.1244 0.017 Uiso 1 1 calc R . .
C6 C 0.8298(3) 0.0885(2) 0.0670(2) 0.0137(4) Uani 1 1 d U . .
H6A H 0.9350 0.0802 0.0862 0.016 Uiso 1 1 calc R . .
H6B H 0.8310 0.1726 0.0855 0.016 Uiso 1 1 calc R . .
C10 C 0.5337(3) 0.3143(2) 0.8379(2) 0.0101(4) Uani 1 1 d U . .
H10A H 0.6074 0.3813 0.8376 0.012 Uiso 1 1 calc R . .
H10B H 0.4345 0.3379 0.8431 0.012 Uiso 1 1 calc R . .
C11 C 0.5849(3) 0.2913(2) 0.9475(2) 0.0118(4) Uani 1 1 d U . .
H11A H 0.5135 0.2239 0.9494 0.014 Uiso 1 1 calc R . .
H11B H 0.6870 0.2724 0.9467 0.014 Uiso 1 1 calc R . .
C12 C 0.5879(3) 0.4018(2) 1.0533(2) 0.0135(4) Uani 1 1 d U . .
H12A H 0.4863 0.4215 1.0507 0.016 Uiso 1 1 calc R . .
H12B H 0.6605 0.4679 1.0502 0.016 Uiso 1 1 calc R . .
C13 C 0.0001(3) -0.1341(2) 0.3138(2) 0.0108(4) Uani 1 1 d U . .
H13A H -0.0653 -0.0906 0.3637 0.013 Uiso 1 1 calc R . .
H13B H -0.0082 -0.1156 0.2447 0.013 Uiso 1 1 calc R . .
C14 C -0.0622(3) -0.2678(2) 0.2778(2) 0.0141(4) Uani 1 1 d U . .
H14A H -0.0311 -0.2902 0.3421 0.017 Uiso 1 1 calc R . .
H14B H -0.1743 -0.2826 0.2633 0.017 Uiso 1 1 calc R . .
C15 C -0.0091(4) -0.3469(3) 0.1716(3) 0.0208(5) Uani 1 1 d U . .
H15A H -0.0403 -0.4296 0.1625 0.025 Uiso 1 1 calc R . .
H15B H 0.1029 -0.3278 0.1828 0.025 Uiso 1 1 calc R . .
I1 I 0.23294(2) 0.554892(17) 0.40420(2) 0.02714(6) Uani 1 1 d U . .
I2 I 0.74781(2) -0.009853(18) -0.115314(14) 0.01837(5) Uani 1 1 d U . .
I4 I 0.65147(3) 0.384728(18) 1.216508(15) 0.02227(5) Uani 1 1 d U . .
I5 I -0.10284(3) -0.32735(2) 0.013998(17) 0.02750(6) Uani 1 1 d U . .
O1 O 0.5372(2) 0.13738(17) 0.38735(17) 0.0123(3) Uani 1 1 d U . .
O2 O 0.2123(2) -0.09646(17) 0.51276(16) 0.0110(3) Uani 1 1 d U . .
O4 O 0.4541(2) 0.22500(16) 0.59266(15) 0.0108(3) Uani 1 1 d U . .
O5 O 0.3170(2) -0.15350(16) 0.31592(16) 0.0103(3) Uani 1 1 d U . .
O9 O 0.2557(2) 0.06115(15) 0.41592(16) 0.0110(3) Uani 1 1 d U . .
O10 O 0.6063(2) -0.07441(15) 0.30490(16) 0.0102(3) Uani 1 1 d U . .
Si1 Si 0.39548(8) 0.17644(6) 0.45356(6) 0.00687(11) Uani 1 1 d U . .
Si2 Si 0.67805(8) 0.06699(6) 0.36452(6) 0.00672(11) Uani 1 1 d U . .
Si4 Si 0.51567(8) 0.18795(5) 0.69871(5) 0.00621(11) Uani 1 1 d U . .
Si5 Si 0.20161(7) -0.07907(6) 0.39007(6) 0.00642(11) Uani 1 1 d U . .

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 0.0159(10) 0.0097(9) 0.0102(10) 0.0066(8) 0.0031(8) 0.0057(8)
C2 0.0127(10) 0.0098(9) 0.0177(11) 0.0072(8) 0.0029(8) 0.0031(8)
C3 0.0146(11) 0.0127(11) 0.0324(15) 0.0121(11) -0.0036(10) 0.0009(9)
C4 0.0128(10) 0.0101(9) 0.0070(9) 0.0051(7) 0.0029(7) 0.0000(7)
C5 0.0170(11) 0.0164(11) 0.0061(9) 0.0043(8) 0.0027(8) -0.0021(8)
C6 0.0156(11) 0.0187(11) 0.0065(9) 0.0054(8) 0.0026(8) 0.0004(9)
C10 0.0152(10) 0.0082(9) 0.0060(9) 0.0012(7) 0.0020(8) 0.0035(7)
C11 0.0186(11) 0.0092(9) 0.0063(9) 0.0015(8) 0.0009(8) 0.0038(8)
C12 0.0225(12) 0.0100(9) 0.0062(9) 0.0012(8) -0.0001(8) 0.0042(8)
C13 0.0105(9) 0.0117(9) 0.0088(9) 0.0027(8) -0.0002(7) 0.0029(7)
C14 0.0131(10) 0.0141(10) 0.0130(11) 0.0054(9) -0.0001(8) -0.0021(8)
C15 0.0194(12) 0.0142(11) 0.0204(13) -0.0004(10) -0.0010(10) -0.0002(9)
I1 0.02131(9) 0.01410(8) 0.04958(14) 0.02022(9) -0.00368(9) 0.00051(6)
I2 0.02209(9) 0.02689(9) 0.00638(7) 0.00562(6) 0.00288(6) 0.00739(7)
I4 0.03874(12) 0.02149(9) 0.00758(8) 0.00553(6) 0.00150(7) 0.01085(8)
I5 0.03101(11) 0.02919(11) 0.01215(9) 0.00291(7) 0.00303(7) -0.01013(8)
O1 0.0157(8) 0.0127(8) 0.0114(8) 0.0054(6) 0.0050(6) 0.0071(6)
O2 0.0135(8) 0.0130(7) 0.0070(7) 0.0056(6) 0.0006(6) 0.0009(6)
O4 0.0179(8) 0.0085(7) 0.0059(7) 0.0031(6) -0.0001(6) 0.0029(6)
O5 0.0099(7) 0.0108(7) 0.0093(7) 0.0022(6) 0.0027(6) 0.0031(6)
O9 0.0139(8) 0.0067(7) 0.0118(8) 0.0038(6) 0.0006(6) 0.0012(6)
O10 0.0123(8) 0.0074(7) 0.0094(7) 0.0025(6) 0.0039(6) 0.0003(6)
Si1 0.0110(3) 0.0051(2) 0.0054(3) 0.0027(2) 0.0013(2) 0.0027(2)
Si2 0.0098(3) 0.0063(2) 0.0049(2) 0.0030(2) 0.0021(2) 0.0016(2)
Si4 0.0092(3) 0.0049(2) 0.0041(2) 0.0012(2) 0.0012(2) 0.00166(19)
Si5 0.0085(3) 0.0059(2) 0.0046(2) 0.0019(2) 0.0005(2) 0.00147(19)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.529(4) . ?
C1 Si1 1.838(2) . ?
C2 C3 1.514(4) . ?
C3 I1 2.149(3) . ?
C4 C5 1.526(3) . ?
C4 Si2 1.838(2) . ?
C5 C6 1.509(4) . ?
C6 I2 2.145(3) . ?
C10 C11 1.537(3) . ?
C10 Si4 1.838(2) . ?
C11 C12 1.509(3) . ?
C12 I4 2.157(3) . ?
C13 C14 1.527(4) . ?
C13 Si5 1.840(3) . ?
C14 C15 1.506(4) . ?
C15 I5 2.172(3) . ?
O1 Si1 1.616(2) . ?
O1 Si2 1.618(2) . ?
O2 Si2 1.6208(19) 2_656 ?
O2 Si5 1.6220(19) . ?
O4 Si1 1.6222(19) . ?
O4 Si4 1.6233(19) . ?
O5 Si4 1.6163(19) 2_656 ?
O5 Si5 1.6170(19) . ?
O9 Si5 1.6134(19) . ?
O9 Si1 1.6185(19) . ?
O10 Si4 1.6108(19) 2_656 ?
O10 Si2 1.6110(19) . ?
Si2 O2 1.621(2) 2_656 ?
Si4 O10 1.6108(19) 2_656 ?
Si4 O5 1.6163(19) 2_656 ?

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
C2 C1 Si1 115.91(17) . . ?
C3 C2 C1 113.9(2) . . ?
C2 C3 I1 112.36(18) . . ?
C5 C4 Si2 113.93(17) . . ?
C6 C5 C4 110.5(2) . . ?
C5 C6 I2 111.51(17) . . ?
C11 C10 Si4 115.85(16) . . ?
C12 C11 C10 108.9(2) . . ?
C11 C12 I4 114.35(17) . . ?
C14 C13 Si5 115.40(17) . . ?
C15 C14 C13 114.8(2) . . ?
C14 C15 I5 112.7(2) . . ?
Si1 O1 Si2 152.42(13) . . ?
Si2 O2 Si5 145.07(13) 2_656 . ?
Si1 O4 Si4 144.67(12) . . ?
Si4 O5 Si5 152.17(13) 2_656 . ?
Si5 O9 Si1 148.38(13) . . ?
Si4 O10 Si2 148.91(13) 2_656 . ?
O1 Si1 O9 109.24(10) . . ?
O1 Si1 O4 108.94(11) . . ?
O9 Si1 O4 108.76(10) . . ?
O1 Si1 C1 108.84(11) . . ?
O9 Si1 C1 108.88(11) . . ?
O4 Si1 C1 112.14(11) . . ?
O10 Si2 O1 108.47(10) . . ?
O10 Si2 O2 109.32(10) . 2_656 ?
O1 Si2 O2 109.52(10) . 2_656 ?
O10 Si2 C4 109.07(10) . . ?
O1 Si2 C4 111.62(11) . . ?
O2 Si2 C4 108.82(11) 2_656 . ?
O10 Si4 O5 109.71(10) 2_656 2_656 ?
O10 Si4 O4 108.58(10) 2_656 . ?
O5 Si4 O4 109.63(10) 2_656 . ?
O10 Si4 C10 110.13(11) 2_656 . ?
O5 Si4 C10 109.10(11) 2_656 . ?
O4 Si4 C10 109.68(10) . . ?
O9 Si5 O5 109.81(10) . . ?
O9 Si5 O2 108.78(10) . . ?
O5 Si5 O2 107.88(10) . . ?
O9 Si5 C13 110.22(11) . . ?
O5 Si5 C13 111.45(11) . . ?
O2 Si5 C13 108.63(11) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        32.22
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.245
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.297
_database_code_depnum_ccdc_archive 'CCDC 910950'