#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011501.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_2011501
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1300
_journal_page_last  1301
_publ_section_title
;
Tetrameric indiumtrichloride - a new modification of a widely used compound
;
loop_
_publ_author_name
  'M\"uller, Peter'
  "Us\'on, Isabel"
  'Prust, J\"org'
  'Roesky, Herbert W.'
_chemical_formula_sum  'C24 H66 Cl12 In4 N6'
_chemical_formula_iupac  '[In4 Cl12 (C4 H11 N)6]'
_chemical_formula_weight  1323.64
_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  10.962(2)
_cell_length_b  11.407(2)
_cell_length_c  11.674(2)
_cell_angle_alpha  95.46(3)
_cell_angle_beta  109.57(3)
_cell_angle_gamma  114.20(3)
_cell_volume  1207.8(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  133(2)
_exptl_crystal_density_diffrn  1.820
_diffrn_ambient_temperature  133(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  In1  -.16254(2)  .17520(2)  .267270(10)
  .01588(5) Uani d . 1 . . In
  In2  .09422(2)  .422900(10)
  .123130(10)
  .01431(5) Uani d . 1 . . In
  Cl1  -.15375(6)  .21661(5)  .03551(5)  .01800(10)
  Uani d . 1 . . Cl
  Cl2  .09098(6)  .41004(5)  .33569(5)  .01800(10)
  Uani d . 1 . . Cl
  Cl3  -.37922(7)  -.03459(6)  .15741(6)  .02790(10)
  Uani d . 1 . . Cl
  Cl4  -.12865(7)  .19437(6)  .48348(5)  .02710(10)
  Uani d . 1 . . Cl
  Cl5  .22419(7)  .29472(6)  .13154(6)  .02270(10)
  Uani d . 1 . . Cl
  Cl6  .05579(6)  .44214(5)  -.10137(5)  .01690(10)
  Uani d . 1 . . Cl
  N1  -.2675(2)  .3108(2)  .2337(2)  .0178(4) Uani d D 1 . . N
  H1  -.232(3)  .350(2)  .182(2)  .021 Uiso d D 1 . . H
  C1  -.2138(3)  .4232(2)  .3454(2)  .0266(5) Uani d . 1 . . C
  H11  -.1053  .4726  .3810  .032 Uiso calc R 1 . . H
  H12  -.2422  .3858  .4111  .032 Uiso calc R 1 . . H
  C2  -.2742(3)  .5203(3)  .3138(3)  .0320(6) Uani d . 1 . . C
  H21  -.2561  .5503  .2424  .048 Uiso calc R 1 . . H
  H22  -.2254  .5975  .3873  .048 Uiso calc R 1 . . H
  H23  -.3800  .4757  .2913  .048 Uiso calc R 1 . . H
  C3  -.4310(3)  .2349(2)  .1691(2)  .0245(5) Uani d . 1 . . C
  H31  -.4597  .1613  .0972  .029 Uiso calc R 1 . . H
  H32  -.4691  .2950  .1348  .029 Uiso calc R 1 . . H
  C4  -.5005(3)  .1773(3)  .2570(3)  .0382(7) Uani d . 1 . . C
  H41  -.4486  .1333  .3048  .057 Uiso calc R 1 . . H
  H42  -.6039  .1120  .2072  .057 Uiso calc R 1 . . H
  H43  -.4939  .2493  .3156  .057 Uiso calc R 1 . . H
  N2  .0003(2)  .1031(2)  .2658(2)  .0181(4) Uani d D 1 . . N
  H2  .054(3)  .163(2)  .237(2)  .022 Uiso d D 1 . . H
  C5  .1007(3)  .1161(2)  .3956(2)  .0225(5) Uani d . 1 . . C
  H51  .0477  .0417  .4264  .027 Uiso calc R 1 . . H
  H52  .1265  .2005  .4528  .027 Uiso calc R 1 . . H
  C6  .2404(3)  .1151(3)  .4029(3)  .0387(7) Uani d . 1 . . C
  H61  .2162  .0307  .3487  .058 Uiso calc R 1 . . H
  H62  .3009  .1245  .4903  .058 Uiso calc R 1 . . H
  H63  .2949  .1896  .3743  .058 Uiso calc R 1 . . H
  C7  -.0581(3)  -.0279(2)  .1726(2)  .0259(5) Uani d . 1 . . C
  H71  .0221  -.0284  .1517  .031 Uiso calc R 1 . . H
  H72  -.1358  -.0351  .0938  .031 Uiso calc R 1 . . H
  C8  -.1206(3)  -.1487(3)  .2196(3)  .0339(6) Uani d . 1 . . C
  H81  -.0406  -.1528  .2862  .051 Uiso calc R 1 . . H
  H82  -.1731  -.2298  .1496  .051 Uiso calc R 1 . . H
  H83  -.1886  -.1416  .2536  .051 Uiso calc R 1 . . H
  N3  .2885(2)  .6302(2)  .2043(2)  .0164(4) Uani d D 1 . . N
  H3  .270(3)  .675(2)  .148(2)  .020 Uiso d D 1 . . H
  C9  .3011(3)  .7068(2)  .3231(2)  .0200(5) Uani d . 1 . . C
  H91  .3580  .6859  .3963  .024 Uiso calc R 1 . . H
  H92  .2017  .6776  .3209  .024 Uiso calc R 1 . . H
  C10  .3748(3)  .8562(2)  .3411(2)  .0281(5) Uani d . 1 . . C
  H101  .4747  .8864  .3466  .042 Uiso calc R 1 . . H
  H102  .3789  .9012  .4191  .042 Uiso calc R 1 . . H
  H103  .3186  .8777  .2693  .042 Uiso calc R 1 . . H
  C11  .4325(3)  .6367(2)  .2198(2)  .0217(5) Uani d . 1 . . C
  H111  .4472  .5719  .2661  .026 Uiso calc R 1 . . H
  H112  .5126  .7270  .2713  .026 Uiso calc R 1 . . H
  C12  .4415(3)  .6067(2)  .0953(2)  .0252(5) Uani d . 1 . . C
  H121  .3676  .5147  .0468  .038 Uiso calc R 1 . . H
  H122  .5395  .6173  .1105  .038 Uiso calc R 1 . . H
  H123  .4234  .6684  .0477  .038 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  In1  .01848(9)  .01507(8)  .01782(9)  .00917(7)  .00935(7)  .00713(6)
  In2  .01696(8)  .01360(8)  .01490(8)  .00792(6)  .00782(6)  .00637(6)
  Cl1  .0198(3)  .0152(2)  .0162(2)  .0060(2)  .0069(2)  .0049(2)
  Cl2  .0213(3)  .0169(2)  .0144(2)  .0071(2)  .0078(2)  .0057(2)
  Cl3  .0241(3)  .0175(3)  .0363(3)  .0054(2)  .0118(3)  .0056(2)
  Cl4  .0361(3)  .0374(3)  .0221(3)  .0239(3)  .0175(3)  .0163(3)
  Cl5  .0279(3)  .0219(3)  .0297(3)  .0173(2)  .0165(2)  .0125(2)
  Cl6  .0219(3)  .0187(2)  .0162(2)  .0125(2)  .0102(2)  .0073(2)
  N1  .0200(10)
  .0195(9)  .0186(9)  .0111(8)  .0103(8)  .0071(8)
  C1  .0340(10)
  .0270(10)
  .0230(10)
  .0210(10)
  .0090(10)
  .0030(10)
  C2  .042(2)  .0280(10)
  .0320(10)
  .0240(10)
  .0140(10)
  .0060(10)
  C3  .0210(10)
  .0240(10)
  .0290(10)
  .0120(10)
  .008000  .0090(10)
  C4  .033(2)  .038(2)  .061(2)  .0200(10)
  .032(2)  .0250(10)
  N2  .0250(10)
  .0164(9)  .0194(9)  .0124(8)  .0125(8)  .0094(8)
  C5  .0240(10)
  .0250(10)
  .0210(10)
  .0150(10)
  .0070(10)
  .0081(9)
  C6  .033(2)  .055(2)  .042(2)  .030(2)  .0170(10)
  .025(2)
  C7  .0370(10)
  .0230(10)
  .0250(10)
  .0190(10)
  .0150(10)
  .0060(10)
  C8  .042(2)  .0220(10)
  .037(2)  .0180(10)
  .0120(10)
  .0080(10)
  N3  .0169(9)  .0163(9)  .0172(9)  .0078(8)  .0078(8)  .0064(7)
  C9  .0240(10)
  .0170(10)
  .0180(10)
  .0079(9)  .0105(9)  .0024(9)
  C10  .0330(10)
  .0170(10)
  .0320(10)
  .0080(10)
  .0160(10)
  .0030(10)
  C11  .01790(10)
  .0240(10)
  .0230(10)
  .0110(10)
  .0070(10)
  .0053(9)
  C12  .02290(10)
  .0260(10)
  .0310(10)
  .0120(10)
  .0160(10)
  .0090(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  In1 N2 . 2.256(2) ?
  In1 N1 . 2.267(2) ?
  In1 Cl3 . 2.394(2) ?
  In1 Cl4 . 2.3994(8) ?
  In1 Cl2 . 2.746(2) ?
  In1 Cl1 . 2.8165(8) ?
  In2 N3 . 2.263(2) ?
  In2 Cl5 . 2.4122(8) ?
  In2 Cl2 . 2.5109(7) ?
  In2 Cl1 . 2.531(2) ?
  In2 Cl6 . 2.5573(8) ?
  In2 Cl6 2_565 2.6474(8) ?
  Cl6 In2 2_565 2.6474(8) ?
  N1 C3 . 1.493(3) ?
  N1 C1 . 1.498(3) ?
  C1 C2 . 1.522(3) ?
  C3 C4 . 1.519(4) ?
  N2 C5 . 1.496(3) ?
  N2 C7 . 1.505(3) ?
  C5 C6 . 1.510(3) ?
  C7 C8 . 1.514(4) ?
  N3 C11 . 1.497(3) ?
  N3 C9 . 1.499(3) ?
  C9 C10 . 1.513(3) ?
  C11 C12 . 1.506(3) ?