# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_c:InOF-2
#TrackingRef 'InOF-2.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H3 In0.50 O4'
_chemical_formula_weight         220.51

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.9218(8)
_cell_length_b                   17.9218(8)
_cell_length_c                   11.2184(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3603.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10824
_cell_measurement_theta_min      2.1418
_cell_measurement_theta_max      27.4662

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8494
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33264
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4074
_reflns_number_gt                3952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0425P)^2^+0.0546P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         4074
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 -0.046 -0.022 2424 1513 ' '
_platon_squeeze_details          
;
;

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
In1 In 0.816007(7) 0.183993(7) -0.2500 0.03037(7) Uani 1 2 d S . .
O4 O 0.66143(11) 0.58042(9) 0.11003(16) 0.0508(4) Uani 1 1 d . . .
O1 O 0.76256(10) 0.21111(9) -0.07217(14) 0.0470(4) Uani 1 1 d . . .
O3 O 0.72273(11) 0.56639(9) -0.05811(16) 0.0501(4) Uani 1 1 d . . .
C8 C 0.69402(12) 0.53900(11) 0.0364(2) 0.0386(5) Uani 1 1 d . . .
O2 O 0.80202(11) 0.30486(9) -0.18056(15) 0.0513(4) Uani 1 1 d . . .
C1 C 0.67651(11) 0.35260(11) 0.19283(18) 0.0370(4) Uani 1 1 d . . .
C7 C 0.77022(12) 0.28051(13) -0.0875(2) 0.0401(5) Uani 1 1 d . . .
C5 C 0.69934(12) 0.45697(11) 0.0599(2) 0.0385(5) Uani 1 1 d . . .
C6 C 0.73884(11) 0.33323(11) 0.0037(2) 0.0385(4) Uani 1 1 d . . .
C4 C 0.73295(13) 0.40989(11) -0.02141(18) 0.0389(5) Uani 1 1 d . . .
H4 H 0.7521 0.4292 -0.0941 0.047 Uiso 1 1 calc R . .
C3 C 0.66999(12) 0.42839(12) 0.1657(2) 0.0402(5) Uani 1 1 d . . .
H3 H 0.6453 0.4608 0.2198 0.048 Uiso 1 1 calc R . .
C2 C 0.71028(13) 0.30528(12) 0.11035(19) 0.0411(5) Uani 1 1 d . . .
H2 H 0.7139 0.2534 0.1269 0.049 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
In1 0.03080(7) 0.03080(7) 0.02949(10) 0.00257(5) 0.00257(5) 0.00210(6)
O4 0.0687(12) 0.0378(8) 0.0459(9) 0.0004(7) 0.0122(8) 0.0051(7)
O1 0.0630(10) 0.0364(8) 0.0416(9) -0.0017(6) 0.0097(7) 0.0075(7)
O3 0.0654(11) 0.0353(8) 0.0495(9) 0.0049(7) 0.0151(8) 0.0023(7)
C8 0.0444(12) 0.0308(10) 0.0407(11) 0.0026(8) 0.0013(9) 0.0021(8)
O2 0.0710(12) 0.0409(9) 0.0418(9) 0.0009(7) 0.0217(8) 0.0075(7)
C1 0.0388(11) 0.0414(11) 0.0309(10) 0.0057(8) 0.0038(8) 0.0044(8)
C7 0.0405(11) 0.0427(12) 0.0370(11) -0.0006(9) 0.0018(9) 0.0082(9)
C5 0.0481(13) 0.0309(10) 0.0364(11) 0.0041(8) 0.0039(9) 0.0007(8)
C6 0.0435(10) 0.0393(10) 0.0326(10) 0.0026(9) 0.0042(10) 0.0030(7)
C4 0.0504(12) 0.0355(10) 0.0308(12) 0.0002(8) 0.0067(9) -0.0024(8)
C3 0.0446(12) 0.0400(11) 0.0359(11) -0.0024(8) 0.0041(9) 0.0049(8)
C2 0.0489(12) 0.0359(12) 0.0386(11) 0.0017(8) 0.0023(9) 0.0098(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
In1 O4 2.2656(17) 2_644 ?
In1 O4 2.2656(17) 6_644 ?
In1 O1 2.2657(15) 8_664 ?
In1 O1 2.2657(15) . ?
In1 O3 2.3128(16) 2_644 ?
In1 O3 2.3128(16) 6_644 ?
In1 O2 2.3156(16) 8_664 ?
In1 O2 2.3156(16) . ?
In1 C8 2.637(2) 2_644 ?
In1 C8 2.637(2) 6_644 ?
In1 C7 2.644(2) 8_664 ?
In1 C7 2.644(2) . ?
O4 C8 1.255(3) . ?
O4 In1 2.2656(17) 4_565 ?
O1 C7 1.263(3) . ?
O3 C8 1.277(3) . ?
O3 In1 2.3128(16) 4_565 ?
C8 C5 1.497(3) . ?
C8 In1 2.637(2) 4_565 ?
O2 C7 1.267(3) . ?
C1 C2 1.393(3) . ?
C1 C3 1.397(3) . ?
C1 C1 1.480(4) 8_665 ?
C7 C6 1.502(3) . ?
C5 C4 1.381(3) . ?
C5 C3 1.396(3) . ?
C6 C2 1.394(3) . ?
C6 C4 1.407(3) . ?

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 In1 O4 90.25(10) 2_644 6_644 ?
O4 In1 O1 136.96(6) 2_644 8_664 ?
O4 In1 O1 84.54(6) 6_644 8_664 ?
O4 In1 O1 84.54(6) 2_644 . ?
O4 In1 O1 136.96(6) 6_644 . ?
O1 In1 O1 126.44(8) 8_664 . ?
O4 In1 O3 57.35(6) 2_644 2_644 ?
O4 In1 O3 85.97(7) 6_644 2_644 ?
O1 In1 O3 79.65(6) 8_664 2_644 ?
O1 In1 O3 124.68(6) . 2_644 ?
O4 In1 O3 85.97(7) 2_644 6_644 ?
O4 In1 O3 57.35(6) 6_644 6_644 ?
O1 In1 O3 124.68(6) 8_664 6_644 ?
O1 In1 O3 79.65(6) . 6_644 ?
O3 In1 O3 128.79(9) 2_644 6_644 ?
O4 In1 O2 165.71(6) 2_644 8_664 ?
O4 In1 O2 94.15(7) 6_644 8_664 ?
O1 In1 O2 57.14(5) 8_664 8_664 ?
O1 In1 O2 82.96(6) . 8_664 ?
O3 In1 O2 136.49(5) 2_644 8_664 ?
O3 In1 O2 84.99(6) 6_644 8_664 ?
O4 In1 O2 94.15(7) 2_644 . ?
O4 In1 O2 165.71(6) 6_644 . ?
O1 In1 O2 82.96(6) 8_664 . ?
O1 In1 O2 57.14(5) . . ?
O3 In1 O2 84.99(6) 2_644 . ?
O3 In1 O2 136.49(5) 6_644 . ?
O2 In1 O2 84.87(10) 8_664 . ?
O4 In1 C8 28.38(6) 2_644 2_644 ?
O4 In1 C8 87.96(7) 6_644 2_644 ?
O1 In1 C8 108.61(6) 8_664 2_644 ?
O1 In1 C8 105.40(6) . 2_644 ?
O3 In1 C8 28.97(6) 2_644 2_644 ?
O3 In1 C8 108.32(7) 6_644 2_644 ?
O2 In1 C8 165.18(6) 8_664 2_644 ?
O2 In1 C8 89.47(7) . 2_644 ?
O4 In1 C8 87.96(7) 2_644 6_644 ?
O4 In1 C8 28.38(6) 6_644 6_644 ?
O1 In1 C8 105.40(6) 8_664 6_644 ?
O1 In1 C8 108.61(6) . 6_644 ?
O3 In1 C8 108.32(7) 2_644 6_644 ?
O3 In1 C8 28.97(6) 6_644 6_644 ?
O2 In1 C8 89.47(7) 8_664 6_644 ?
O2 In1 C8 165.18(6) . 6_644 ?
C8 In1 C8 99.11(10) 2_644 6_644 ?
O4 In1 C7 165.29(7) 2_644 8_664 ?
O4 In1 C7 89.74(7) 6_644 8_664 ?
O1 In1 C7 28.51(6) 8_664 8_664 ?
O1 In1 C7 105.31(7) . 8_664 ?
O3 In1 C7 107.99(7) 2_644 8_664 ?
O3 In1 C7 106.31(7) 6_644 8_664 ?
O2 In1 C7 28.64(6) 8_664 8_664 ?
O2 In1 C7 82.57(7) . 8_664 ?
C8 In1 C7 136.94(7) 2_644 8_664 ?
C8 In1 C7 98.89(7) 6_644 8_664 ?
O4 In1 C7 89.74(7) 2_644 . ?
O4 In1 C7 165.29(7) 6_644 . ?
O1 In1 C7 105.31(7) 8_664 . ?
O1 In1 C7 28.51(6) . . ?
O3 In1 C7 106.31(7) 2_644 . ?
O3 In1 C7 107.99(7) 6_644 . ?
O2 In1 C7 82.57(7) 8_664 . ?
O2 In1 C7 28.64(6) . . ?
C8 In1 C7 98.89(7) 2_644 . ?
C8 In1 C7 136.94(7) 6_644 . ?
C7 In1 C7 93.97(9) 8_664 . ?
C8 O4 In1 92.47(13) . 4_565 ?
C7 O1 In1 92.60(13) . . ?
C8 O3 In1 89.73(13) . 4_565 ?
O4 C8 O3 120.45(19) . . ?
O4 C8 C5 119.69(19) . . ?
O3 C8 C5 119.86(19) . . ?
O4 C8 In1 59.15(11) . 4_565 ?
O3 C8 In1 61.30(11) . 4_565 ?
C5 C8 In1 178.77(16) . 4_565 ?
C7 O2 In1 90.21(13) . . ?
C2 C1 C3 118.90(19) . . ?
C2 C1 C1 120.94(16) . 8_665 ?
C3 C1 C1 120.16(16) . 8_665 ?
O1 C7 O2 120.0(2) . . ?
O1 C7 C6 119.1(2) . . ?
O2 C7 C6 120.9(2) . . ?
O1 C7 In1 58.89(11) . . ?
O2 C7 In1 61.16(11) . . ?
C6 C7 In1 176.03(16) . . ?
C4 C5 C3 120.13(19) . . ?
C4 C5 C8 120.80(19) . . ?
C3 C5 C8 119.07(19) . . ?
C2 C6 C4 119.70(19) . . ?
C2 C6 C7 119.75(18) . . ?
C4 C6 C7 120.4(2) . . ?
C5 C4 C6 119.81(19) . . ?
C5 C3 C1 120.71(19) . . ?
C1 C2 C6 120.70(19) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.048

_database_code_depnum_ccdc_archive 'CCDC 928842'