#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:56:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180456 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/25/7212523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7212523
loop_
_publ_author_name
'Bu, Fei'
'Xiao, Shou-Jun'
_publ_section_title
;
 A 4-connected anionic metal--organic nanotube constructed from indium
 isophthalate
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3385
_journal_paper_doi               10.1039/c001284j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C20 H20 In N O8'
_chemical_formula_weight         517.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.8818(5)
_cell_length_b                   15.8818(5)
_cell_length_c                   9.9176(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2166.39(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10603
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.852
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1028P)²+1.4626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                2460
_reflns_number_total             2643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001284j.txt
_cod_data_source_block           1
_cod_database_code               7212523
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'
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
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_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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
