# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Shou-Jun Xiao'
_publ_contact_author_email       SJXIAO@NJU.EDU.CN

_publ_section_title              
;
First 4-Connected Anionic Metal-Organic
Nanotube Constructed from Indium Isophthalate
;
loop_
_publ_author_name
'Shou-Jun Xiao'
'Fei Bu'

# Attachment '1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 762629'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 In N O8'
_chemical_formula_weight         517.19

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'
In In -0.7276 1.3100 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   15.8818(5)
_cell_length_b                   15.8818(5)
_cell_length_c                   9.9176(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2166.39(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10603
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         24.88
_reflns_number_total             2643
_reflns_number_gt                2460
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.1028P)^2^+1.4626P] 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    mixed
_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   0.02(7)
_refine_ls_number_reflns         2643
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
In1 In 0.28350(4) 0.36037(4) 0.0000 0.0433(2) Uani 1 2 d S . .
O11 O 0.4066(8) 0.3265(7) 0.0000 0.091(4) Uani 1 2 d S . .
O12 O 0.2552(6) 0.2089(6) 0.0000 0.055(2) Uani 1 2 d S . .
O13 O 0.2606(10) -0.1814(8) 0.0000 0.114(5) Uani 1 2 d S . .
O14 O 0.1591(6) -0.1298(6) 0.0000 0.056(2) Uani 1 2 d S . .
O21 O 0.3715(5) 0.4803(5) 0.1406(5) 0.0695(16) Uani 1 1 d . . .
O22 O 0.2733(4) 0.3451(4) 0.2432(4) 0.0656(13) Uani 1 1 d . . .
C11 C 0.3722(9) 0.1594(8) 0.0000 0.101(7) Uani 1 2 d S . .
C12 C 0.2988(9) 0.0609(9) 0.0000 0.059(3) Uani 1 2 d S . .
H12 H 0.2337 0.0443 0.0000 0.070 Uiso 1 2 calc SR . .
C13 C 0.3234(11) -0.0104(9) 0.0000 0.074(4) Uani 1 2 d S . .
C14 C 0.4209(12) 0.0134(12) 0.0000 0.130(9) Uani 1 2 d S . .
H14 H 0.4372 -0.0353 0.0000 0.156 Uiso 1 2 calc SR . .
C15 C 0.4932(13) 0.1108(16) 0.0000 0.24(2) Uani 1 2 d S . .
H15 H 0.5586 0.1285 0.0000 0.291 Uiso 1 2 calc SR . .
C16 C 0.4658(11) 0.1800(12) 0.0000 0.21(2) Uani 1 2 d S . .
H16 H 0.5144 0.2450 0.0000 0.250 Uiso 1 2 calc SR . .
C17 C 0.3432(9) 0.2330(8) 0.0000 0.064(4) Uani 1 2 d S . .
C18 C 0.2433(11) -0.1138(9) 0.0000 0.066(4) Uani 1 2 d S . .
C21 C 0.3749(6) 0.4794(6) 0.3792(6) 0.0546(19) Uani 1 1 d . . .
C22 C 0.3393(8) 0.4346(9) 0.5000 0.048(2) Uani 1 2 d S . .
H22 H 0.2885 0.3706 0.5000 0.058 Uiso 1 2 calc SR . .
C24 C 0.4530(8) 0.5798(8) 0.3809(8) 0.075(3) Uani 1 1 d . . .
H24 H 0.4788 0.6124 0.3002 0.090 Uiso 1 1 calc R . .
C25 C 0.4887(12) 0.6263(11) 0.5000 0.092(5) Uani 1 2 d S . .
H25 H 0.5382 0.6910 0.5000 0.111 Uiso 1 2 calc SR . .
C27 C 0.3370(6) 0.4310(7) 0.2490(6) 0.0529(19) Uani 1 1 d . . .
N31 N 0.352(3) 0.627(3) 0.0000 0.146(12) Uiso 0.67 2 d SP . .
C31 C 0.3333 0.6667 0.1223(19) 0.090(5) Uiso 1 3 d S . .

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 0.0270(4) 0.0244(4) 0.0750(4) 0.000 0.000 0.0103(3)
O11 0.044(5) 0.034(5) 0.191(12) 0.000 0.000 0.018(4)
O12 0.045(5) 0.034(4) 0.096(6) 0.000 0.000 0.027(4)
O13 0.086(10) 0.034(5) 0.219(14) 0.000 0.000 0.027(6)
O14 0.044(6) 0.032(4) 0.078(5) 0.000 0.000 0.008(4)
O21 0.085(4) 0.077(4) 0.047(3) 0.000(3) 0.005(3) 0.041(4)
O22 0.071(4) 0.070(5) 0.051(2) 0.003(2) -0.002(2) 0.032(4)
C11 0.023(6) 0.012(5) 0.26(2) 0.000 0.000 0.004(5)
C12 0.026(6) 0.036(6) 0.106(9) 0.000 0.000 0.011(5)
C13 0.042(7) 0.026(6) 0.154(12) 0.000 0.000 0.017(6)
C14 0.041(8) 0.039(8) 0.32(3) 0.000 0.000 0.025(7)
C15 0.025(8) 0.062(12) 0.65(7) 0.000 0.000 0.025(8)
C16 0.016(7) 0.024(7) 0.58(6) 0.000 0.000 0.003(6)
C17 0.033(7) 0.021(6) 0.126(11) 0.000 0.000 0.005(5)
C18 0.054(9) 0.028(7) 0.093(9) 0.000 0.000 0.005(6)
C21 0.061(5) 0.070(6) 0.043(4) 0.001(3) 0.000(3) 0.040(5)
C22 0.042(6) 0.060(7) 0.046(5) 0.000 0.000 0.027(5)
C24 0.072(6) 0.086(7) 0.057(5) 0.012(4) 0.007(4) 0.032(5)
C25 0.093(12) 0.058(9) 0.077(8) 0.000 0.000 0.001(7)
C27 0.050(5) 0.070(6) 0.050(4) 0.004(3) 0.006(3) 0.038(5)

_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 O14 2.115(8) 3 ?
In1 O21 2.206(6) . ?
In1 O21 2.206(6) 4 ?
In1 O12 2.215(7) . ?
In1 O11 2.272(10) . ?
In1 O22 2.421(4) . ?
In1 O22 2.422(4) 4 ?
In1 O13 2.532(14) 3 ?
In1 C17 2.629(13) . ?
In1 C27 2.669(7) 4 ?
In1 C27 2.669(7) . ?
In1 C18 2.669(12) 3 ?
O11 C17 1.313(15) . ?
O12 C17 1.252(16) . ?
O13 C18 1.233(19) . ?
O13 In1 2.532(14) 2 ?
O14 C18 1.230(17) . ?
O14 In1 2.115(8) 2 ?
O21 C27 1.281(9) . ?
O22 C27 1.228(10) . ?
C11 C16 1.35(2) . ?
C11 C12 1.408(17) . ?
C11 C17 1.454(18) . ?
C12 C13 1.370(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.40(2) . ?
C13 C18 1.492(18) . ?
C14 C15 1.39(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.37(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 In1 2.669(12) 2 ?
C21 C22 1.363(9) . ?
C21 C24 1.451(15) . ?
C21 C27 1.470(10) . ?
C22 C21 1.363(9) 4_556 ?
C22 H22 0.9300 . ?
C24 C25 1.358(12) . ?
C24 H24 0.9300 . ?
C25 C24 1.358(12) 4_556 ?
C25 H25 0.9300 . ?
N31 N31 1.42(5) 3_665 ?
N31 N31 1.42(5) 2_565 ?
N31 C31 1.46(2) 2_565 ?
N31 C31 1.46(2) . ?
C31 N31 1.46(2) 2_565 ?
C31 N31 1.46(2) 3_665 ?

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
O14 In1 O21 121.7(3) 3 . ?
O14 In1 O21 121.7(3) 3 4 ?
O21 In1 O21 78.4(3) . 4 ?
O14 In1 O12 82.2(3) 3 . ?
O21 In1 O12 129.4(2) . . ?
O21 In1 O12 129.4(2) 4 . ?
O14 In1 O11 140.5(4) 3 . ?
O21 In1 O11 87.5(3) . . ?
O21 In1 O11 87.5(3) 4 . ?
O12 In1 O11 58.3(4) . . ?
O14 In1 O22 86.83(13) 3 . ?
O21 In1 O22 55.84(19) . . ?
O21 In1 O22 134.3(2) 4 . ?
O12 In1 O22 85.65(13) . . ?
O11 In1 O22 89.93(14) . . ?
O14 In1 O22 86.83(13) 3 4 ?
O21 In1 O22 134.3(2) . 4 ?
O21 In1 O22 55.84(19) 4 4 ?
O12 In1 O22 85.65(13) . 4 ?
O11 In1 O22 89.93(14) . 4 ?
O22 In1 O22 169.9(3) . 4 ?
O14 In1 O13 54.0(4) 3 3 ?
O21 In1 O13 81.3(3) . 3 ?
O21 In1 O13 81.3(3) 4 3 ?
O12 In1 O13 136.2(4) . 3 ?
O11 In1 O13 165.5(4) . 3 ?
O22 In1 O13 91.33(14) . 3 ?
O22 In1 O13 91.33(14) 4 3 ?
O14 In1 C17 110.5(4) 3 . ?
O21 In1 C17 110.4(3) . . ?
O21 In1 C17 110.4(3) 4 . ?
O12 In1 C17 28.3(4) . . ?
O11 In1 C17 30.0(4) . . ?
O22 In1 C17 87.41(14) . . ?
O22 In1 C17 87.41(14) 4 . ?
O13 In1 C17 164.5(4) 3 . ?
O14 In1 C27 105.35(19) 3 4 ?
O21 In1 C27 106.9(2) . 4 ?
O21 In1 C27 28.5(2) 4 4 ?
O12 In1 C27 107.8(2) . 4 ?
O11 In1 C27 88.22(19) . 4 ?
O22 In1 C27 162.7(2) . 4 ?
O22 In1 C27 27.4(2) 4 4 ?
O13 In1 C27 86.3(2) 3 4 ?
C17 In1 C27 99.3(2) . 4 ?
O14 In1 C27 105.35(19) 3 . ?
O21 In1 C27 28.5(2) . . ?
O21 In1 C27 106.9(2) 4 . ?
O12 In1 C27 107.8(2) . . ?
O11 In1 C27 88.22(19) . . ?
O22 In1 C27 27.4(2) . . ?
O22 In1 C27 162.7(2) 4 . ?
O13 In1 C27 86.3(2) 3 . ?
C17 In1 C27 99.3(2) . . ?
C27 In1 C27 135.4(4) 4 . ?
O14 In1 C18 26.7(4) 3 3 ?
O21 In1 C18 102.4(3) . 3 ?
O21 In1 C18 102.4(3) 4 3 ?
O12 In1 C18 108.9(4) . 3 ?
O11 In1 C18 167.2(4) . 3 ?
O22 In1 C18 88.94(14) . 3 ?
O22 In1 C18 88.94(14) 4 3 ?
O13 In1 C18 27.3(4) 3 3 ?
C17 In1 C18 137.2(4) . 3 ?
C27 In1 C18 96.6(2) 4 3 ?
C27 In1 C18 96.6(2) . 3 ?
C17 O11 In1 90.2(8) . . ?
C17 O12 In1 94.5(7) . . ?
C18 O13 In1 82.6(10) . 2 ?
C18 O14 In1 102.6(8) . 2 ?
C27 O21 In1 96.3(5) . . ?
C27 O22 In1 87.6(4) . . ?
C16 C11 C12 117.9(12) . . ?
C16 C11 C17 123.8(12) . . ?
C12 C11 C17 118.3(12) . . ?
C13 C12 C11 119.9(12) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.7(14) . . ?
C12 C13 C18 118.1(13) . . ?
C14 C13 C18 121.1(13) . . ?
C15 C14 C13 119.1(14) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 118.4(15) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C11 C16 C15 123.9(15) . . ?
C11 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
O12 C17 O11 116.9(11) . . ?
O12 C17 C11 120.6(11) . . ?
O11 C17 C11 122.5(12) . . ?
O12 C17 In1 57.1(6) . . ?
O11 C17 In1 59.8(7) . . ?
C11 C17 In1 177.7(9) . . ?
O14 C18 O13 120.8(12) . . ?
O14 C18 C13 117.9(12) . . ?
O13 C18 C13 121.3(14) . . ?
O14 C18 In1 50.7(6) . 2 ?
O13 C18 In1 70.2(8) . 2 ?
C13 C18 In1 168.5(11) . 2 ?
C22 C21 C24 117.8(7) . . ?
C22 C21 C27 123.0(9) . . ?
C24 C21 C27 119.1(7) . . ?
C21 C22 C21 123.0(11) . 4_556 ?
C21 C22 H22 118.5 . . ?
C21 C22 H22 118.5 4_556 . ?
C25 C24 C21 120.2(9) . . ?
C25 C24 H24 119.9 . . ?
C21 C24 H24 119.9 . . ?
C24 C25 C24 120.9(14) . 4_556 ?
C24 C25 H25 119.6 . . ?
C24 C25 H25 119.6 4_556 . ?
O22 C27 O21 120.2(7) . . ?
O22 C27 C21 121.1(6) . . ?
O21 C27 C21 118.7(8) . . ?
O22 C27 In1 65.0(4) . . ?
O21 C27 In1 55.2(4) . . ?
C21 C27 In1 173.8(6) . . ?
N31 N31 N31 60.000(2) 3_665 2_565 ?
N31 N31 C31 61.1(9) 3_665 2_565 ?
N31 N31 C31 61.1(9) 2_565 2_565 ?
N31 N31 C31 61.1(9) 3_665 . ?
N31 N31 C31 61.1(9) 2_565 . ?
C31 N31 C31 112(2) 2_565 . ?
N31 C31 N31 57.9(19) 2_565 3_665 ?
N31 C31 N31 57.9(19) 2_565 . ?
N31 C31 N31 57.9(19) 3_665 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.88
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.169