# Electronic Supplementary Material (ESI) for CrystEngComm
# 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. 
#
####################################################################### 

data_2
_database_code_depnum_ccdc_archive 'CCDC 893104'
#TrackingRef 'web_deposit_cif_file_0_JianZhou_1353590146.1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H13 In3 N3 Te5, (H3 O), (H2 O)'
_chemical_formula_sum            'C4 H18 In3 N3 O2 Te5 '
_chemical_formula_weight         1122.67

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Immm
_symmetry_space_group_name_Hall  '-I 2 2'

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

_cell_length_a                   8.7709(8)
_cell_length_b                   11.2786(11)
_cell_length_c                   25.176(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2490.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1924
_exptl_absorpt_coefficient_mu    8.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4837
_exptl_absorpt_correction_T_max  0.6139
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_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  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7964
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.50
_reflns_number_total             1471
_reflns_number_gt                1324
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0648P)^2^+38.4194P] 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     SHELXL
_refine_ls_extinction_coef       0.00068(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1471
_refine_ls_number_parameters     64
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.001
_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
In1 In 0.5000 0.5000 0.42838(5) 0.0425(4) Uani 1 4 d S . .
In2 In 0.5000 0.5000 0.28537(5) 0.0335(3) Uani 1 4 d S . .
In3 In 0.0000 0.5000 0.26397(4) 0.0330(3) Uani 1 4 d S . .
Te1 Te 0.74182(16) 0.5000 0.5000 0.0625(4) Uani 1 4 d S . .
Te2 Te 0.5000 0.31152(8) 0.35634(3) 0.0542(3) Uani 1 2 d S . .
Te3 Te 0.26864(9) 0.5000 0.20956(3) 0.0422(3) Uani 1 2 d S . .
N1 N 0.0000 0.3029(10) 0.2908(5) 0.068(3) Uani 1 2 d SU . .
H1A H -0.0828 0.2669 0.2772 0.082 Uiso 0.50 1 calc PR . .
H1B H 0.0828 0.2669 0.2772 0.082 Uiso 0.50 1 calc PR . .
C1 C 0.0000 0.3907(12) 0.3774(6) 0.071(3) Uani 1 2 d SU . .
H1C H -0.0888 0.3872 0.4003 0.085 Uiso 0.50 1 calc PR . .
H1D H 0.0888 0.3872 0.4003 0.085 Uiso 0.50 1 calc PR . .
C2 C 0.0000 0.2876(14) 0.3467(6) 0.073(3) Uani 1 2 d SU . .
H2A H -0.0891 0.2413 0.3562 0.088 Uiso 0.50 1 calc PR . .
H2B H 0.0891 0.2413 0.3562 0.088 Uiso 0.50 1 calc PR . .
N2 N 0.0000 0.5000 0.3538(7) 0.077(4) Uani 1 4 d SU . .
H2 H 0.1038 0.5000 0.3538 0.092 Uiso 0.50 2 calc SPR . .
O1W O 0.408(2) 0.0000 0.4815(15) 0.170(9) Uani 0.70 2 d SPU . 1
O1W' O 0.243(5) 0.0000 0.4505(15) 0.076(8) Uani 0.30 2 d SPU A 2

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 0.0510(8) 0.0412(7) 0.0352(6) 0.000 0.000 0.000
In2 0.0298(6) 0.0319(6) 0.0389(6) 0.000 0.000 0.000
In3 0.0320(6) 0.0328(6) 0.0342(6) 0.000 0.000 0.000
Te1 0.0448(8) 0.0976(12) 0.0452(7) 0.000 0.000 0.000
Te2 0.0868(8) 0.0304(5) 0.0454(5) 0.0016(3) 0.000 0.000
Te3 0.0263(4) 0.0562(5) 0.0441(5) 0.000 -0.0015(3) 0.000
N1 0.121(9) 0.037(5) 0.047(5) 0.002(4) 0.000 0.000
C1 0.128(9) 0.040(6) 0.045(6) 0.009(5) 0.000 0.000
C2 0.128(9) 0.040(6) 0.052(6) 0.009(5) 0.000 0.000
N2 0.136(9) 0.042(6) 0.051(7) 0.000 0.000 0.000
O1W 0.064(10) 0.139(16) 0.31(2) 0.000 0.054(14) 0.000
O1W' 0.067(13) 0.098(18) 0.06(2) 0.000 -0.012(14) 0.000

_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 Te1 2.7839(13) . ?
In1 Te1 2.7839(13) 9_666 ?
In1 Te2 2.7943(12) . ?
In1 Te2 2.7943(12) 2_665 ?
In2 Te2 2.7768(11) 2_665 ?
In2 Te2 2.7768(11) . ?
In2 Te3 2.7858(11) 2_665 ?
In2 Te3 2.7858(11) . ?
In3 N2 2.263(17) . ?
In3 N1 2.323(12) . ?
In3 N1 2.323(12) 2_565 ?
In3 Te3 2.7254(10) 2_565 ?
In3 Te3 2.7254(10) . ?
Te1 In1 2.7839(13) 9_666 ?
N1 C2 1.417(19) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 N2 1.368(15) . ?
C1 C2 1.40(2) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N2 C1 1.368(15) 2_565 ?
N2 H2 0.9100 . ?
O1W O1W 0.93(8) 10_556 ?
O1W O1W 1.61(4) 2_655 ?

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
Te1 In1 Te1 99.26(5) . 9_666 ?
Te1 In1 Te2 114.860(15) . . ?
Te1 In1 Te2 114.860(15) 9_666 . ?
Te1 In1 Te2 114.860(15) . 2_665 ?
Te1 In1 Te2 114.860(15) 9_666 2_665 ?
Te2 In1 Te2 99.06(5) . 2_665 ?
Te2 In2 Te2 99.91(5) 2_665 . ?
Te2 In2 Te3 116.156(14) 2_665 2_665 ?
Te2 In2 Te3 116.156(14) . 2_665 ?
Te2 In2 Te3 116.156(14) 2_665 . ?
Te2 In2 Te3 116.156(14) . . ?
Te3 In2 Te3 93.51(5) 2_665 . ?
N2 In3 N1 73.1(3) . . ?
N2 In3 N1 73.1(3) . 2_565 ?
N1 In3 N1 146.2(6) . 2_565 ?
N2 In3 Te3 120.17(3) . 2_565 ?
N1 In3 Te3 98.41(15) . 2_565 ?
N1 In3 Te3 98.41(15) 2_565 2_565 ?
N2 In3 Te3 120.17(3) . . ?
N1 In3 Te3 98.41(15) . . ?
N1 In3 Te3 98.41(15) 2_565 . ?
Te3 In3 Te3 119.66(5) 2_565 . ?
In1 Te1 In1 80.74(5) . 9_666 ?
In2 Te2 In1 80.52(4) . . ?
In3 Te3 In2 106.58(4) . . ?
C2 N1 In3 113.9(9) . . ?
C2 N1 H1A 108.8 . . ?
In3 N1 H1A 108.8 . . ?
C2 N1 H1B 108.8 . . ?
In3 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
N2 C1 C2 120.6(13) . . ?
N2 C1 H1C 107.2 . . ?
C2 C1 H1C 107.2 . . ?
N2 C1 H1D 107.2 . . ?
C2 C1 H1D 107.2 . . ?
H1C C1 H1D 106.8 . . ?
C1 C2 N1 116.6(13) . . ?
C1 C2 H2A 108.1 . . ?
N1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
N1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C1 N2 C1 128.6(18) . 2_565 ?
C1 N2 In3 115.7(9) . . ?
C1 N2 In3 115.7(9) 2_565 . ?
C1 N2 H2 90.0 . . ?
C1 N2 H2 90.0 2_565 . ?
In3 N2 H2 90.0 . . ?
O1W O1W O1W 90.000(8) 10_556 2_655 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.221