#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012542.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_2012542
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m186
_journal_page_last  m187
_publ_section_title
;
Tris(1-ethyl-3-methylimidazolium) hexachlorolanthanate
;
loop_
_publ_author_name
  'Matsumoto, Kazuhiko'
  'Tsuda, Tetsuya'
  'Nohira, Toshiyuki'
  'Hagiwara, Rika'
  'Ito, Yasuhiko'
  'Tamada, Osamu'
_chemical_formula_moiety
;
(C6 N2 H11 +)3, (La Cl6 3-)
;
_chemical_formula_sum  'C18 H33 Cl6 La N6'
_chemical_formula_iupac  '[LaCl6(C6 H11 N2)2]'
_chemical_formula_weight  685.11
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  15.56600(10)
_cell_length_b  12.66400(10)
_cell_length_c  15.0460(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.4600(6)
_cell_angle_gamma  90.00
_cell_volume  2965.89(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.534
_diffrn_ambient_temperature  293(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
  La1  .5000  .0000  .5000  .03719(9) Uani d S 1 . . La
  La2  .0000  .0000 1.0000  .03373(8) Uani d S 1 . . La
  Cl1  .33473(7)  .03104(10)  .43141(9)  .0582(3) Uani d . 1 . . Cl
  Cl2  .43015(8)  -.04656(13)  .66577(8)  .0710(4) Uani d . 1 . . Cl
  Cl3  .49309(8)  -.21254(10)  .44971(9)  .0643(3) Uani d . 1 . . Cl
  Cl4  .02782(8)  -.18546(9)  .90220(7)  .0550(3) Uani d . 1 . . Cl
  Cl5  .01164(10)  .12304(10)  .84677(8)  .0683(4) Uani d . 1 . . Cl
  Cl6  -.17620(8)  -.01011(12)  .97618(12)  .0791(4) Uani d . 1 . . Cl
  N1  .3109(3)  .2335(4)  .7398(5)  .0985(19) Uani d . 1 . . N
  C2  .3030(5)  .2136(5)  .6553(6)  .097(2) Uani d . 1 . . C
  H2  .3478  .1910  .6195  .117 Uiso calc R 1 . . H
  N3  .2256(4)  .2290(4)  .6270(3)  .0792(14) Uani d . 1 . . N
  C4  .1794(4)  .2592(7)  .6974(4)  .104(3) Uani d . 1 . . C
  H4  .1211  .2752  .6967  .125 Uiso calc R 1 . . H
  C5  .2306(4)  .2623(8)  .7680(5)  .135(4) Uani d . 1 . . C
  H5  .2152  .2805  .8256  .162 Uiso calc R 1 . . H
  C6  .3874(6)  .2244(8)  .7981(8)  .153(5) Uani d . 1 . . C
  H6A  .4365  .2044  .7626  .183 Uiso calc R 1 . . H
  H6B  .3996  .2928  .8245  .183 Uiso calc R 1 . . H
  C7  .3759(6)  .1471(10)  .8686(7)  .163(5) Uani d . 1 . . C
  H7A  .4270  .1439  .9046  .245 Uiso calc R 1 . . H
  H7B  .3649  .0790  .8429  .245 Uiso calc R 1 . . H
  H7C  .3281  .1674  .9047  .245 Uiso calc R 1 . . H
  C8  .1912(6)  .2135(6)  .5356(4)  .125(3) Uani d . 1 . . C
  H8A  .1311  .2305  .5343  .187 Uiso calc R 1 . . H
  H8B  .1990  .1412  .5182  .187 Uiso calc R 1 . . H
  H8C  .2212  .2588  .4952  .187 Uiso calc R 1 . . H
  N11  .0609(2)  -.0888(3)  .6459(2)  .0464(9) Uani d . 1 . . N
  C12  .0951(3)  -.1562(3)  .5899(3)  .0470(10) Uani d . 1 . . C
  H12  .0654  -.2088  .5593  .056 Uiso calc R 1 . . H
  N13  .1781(2)  -.1375(3)  .5840(2)  .0462(8) Uani d . 1 . . N
  C14  .1980(3)  -.0548(4)  .6383(3)  .0583(13) Uani d . 1 . . C
  H14  .2521  -.0249  .6467  .070 Uiso calc R 1 . . H
  C15  .1248(3)  -.0250(4)  .6773(3)  .0618(13) Uani d . 1 . . C
  H15  .1188  .0294  .7183  .074 Uiso calc R 1 . . H
  C16  -.0309(3)  -.0822(4)  .6688(3)  .0606(13) Uani d . 1 . . C
  H16A  -.0364  -.0636  .7310  .073 Uiso calc R 1 . . H
  H16B  -.0576  -.1506  .6599  .073 Uiso calc R 1 . . H
  C17  -.0764(4)  -.0020(5)  .6132(4)  .0799(17) Uani d . 1 . . C
  H17A  -.1359  .0003  .6294  .120 Uiso calc R 1 . . H
  H17B  -.0717  -.0207  .5516  .120 Uiso calc R 1 . . H
  H17C  -.0509  .0661  .6228  .120 Uiso calc R 1 . . H
  C18  .2385(4)  -.1977(4)  .5299(4)  .0703(15) Uani d . 1 . . C
  H18A  .2949  -.1679  .5360  .106 Uiso calc R 1 . . H
  H18B  .2207  -.1950  .4687  .106 Uiso calc R 1 . . H
  H18C  .2394  -.2698  .5496  .106 Uiso calc R 1 . . H
  N21  .3154(3)  -.1169(4)  .2280(3)  .0757(13) Uani d . 1 . . N
  C22  .3465(4)  -.1947(6)  .2746(4)  .0791(18) Uani d . 1 . . C
  H22  .4044  -.2049  .2879  .095 Uiso calc R 1 . . H
  N23  .2835(3)  -.2571(4)  .3000(3)  .0663(12) Uani d . 1 . . N
  C24  .2083(3)  -.2151(5)  .2682(4)  .0676(15) Uani d . 1 . . C
  H24  .1533  -.2419  .2766  .081 Uiso calc R 1 . . H
  C25  .2289(4)  -.1287(5)  .2230(4)  .0726(15) Uani d . 1 . . C
  H25  .1908  -.0842  .1932  .087 Uiso calc R 1 . . H
  C26  .3662(6)  -.0247(7)  .1923(5)  .120(3) Uani d . 1 . . C
  H26A  .3302  .0378  .1921  .144 Uiso calc R 1 . . H
  H26B  .4150  -.0113  .2312  .144 Uiso calc R 1 . . H
  C27  .3958(5)  -.0442(8)  .1050(6)  .139(3) Uani d . 1 . . C
  H27A  .4282  .0156  .0848  .208 Uiso calc R 1 . . H
  H27B  .3476  -.0555  .0660  .208 Uiso calc R 1 . . H
  H27C  .4318  -.1058  .1052  .208 Uiso calc R 1 . . H
  C28  .2941(5)  -.3540(5)  .3507(4)  .099(2) Uani d . 1 . . C
  H28A  .2389  -.3851  .3610  .148 Uiso calc R 1 . . H
  H28B  .3214  -.3383  .4066  .148 Uiso calc R 1 . . H
  H28C  .3292  -.4024  .3180  .148 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
  La1  .02820(15)  .04584(19)  .03762(17)  .00164(15)  .00583(12)  .00185(16)
  La2  .03455(16)  .03272(16)  .03392(16)  .00555(14)  .00035(12)  -.00061(14)
  Cl1  .0344(5)  .0693(8)  .0707(8)  .0046(5)  -.0045(5)  .0045(6)
  Cl2  .0543(7)  .1141(11)  .0448(6)  -.0061(7)  .0136(5)  .0126(7)
  Cl3  .0614(7)  .0501(7)  .0814(9)  -.0003(6)  -.0059(6)  -.0063(6)
  Cl4  .0691(8)  .0461(6)  .0497(6)  .0116(5)  -.0023(5)  -.0130(5)
  Cl5  .1075(11)  .0514(7)  .0465(6)  .0192(7)  .0240(7)  .0109(5)
  Cl6  .0387(6)  .0841(10)  .1144(12)  .0020(7)  -.0122(7)  -.0064(9)
  N1  .045(3)  .092(4)  .157(6)  .009(3)  -.004(3)  -.051(4)
  C2  .086(5)  .073(4)  .134(6)  .004(4)  .052(5)  -.025(4)
  N3  .088(4)  .059(3)  .091(4)  .017(3)  .032(3)  -.011(3)
  C4  .069(4)  .162(7)  .081(4)  .035(4)  .012(3)  -.042(5)
  C5  .070(4)  .238(11)  .096(5)  .067(6)  -.009(4)  -.070(6)
  C6  .077(5)  .131(8)  .251(14)  .012(6)  -.027(8)  -.080(9)
  C7  .111(8)  .212(13)  .167(10)  .032(9)  -.051(7)  -.055(9)
  C8  .199(9)  .111(6)  .064(4)  .069(6)  .024(5)  -.010(4)
  N11  .047(2)  .048(2)  .044(2)  -.0035(17)  .0074(16)  .0033(17)
  C12  .054(3)  .043(2)  .044(2)  -.009(2)  .006(2)  .0001(19)
  N13  .050(2)  .0397(19)  .049(2)  -.0031(16)  .0125(17)  .0008(16)
  C14  .047(3)  .056(3)  .072(3)  -.014(2)  .004(2)  -.014(3)
  C15  .055(3)  .064(3)  .066(3)  -.008(2)  .007(2)  -.023(3)
  C16  .051(3)  .070(3)  .061(3)  -.004(2)  .016(2)  .004(3)
  C17  .060(3)  .087(4)  .093(4)  .013(3)  .010(3)  .007(4)
  C18  .076(4)  .056(3)  .079(4)  .004(3)  .032(3)  -.006(3)
  N21  .066(3)  .101(4)  .060(3)  -.011(3)  -.008(2)  .004(3)
  C22  .057(3)  .122(6)  .058(3)  .006(4)  -.001(3)  .004(4)
  N23  .076(3)  .082(3)  .042(2)  .009(3)  .008(2)  -.006(2)
  C24  .050(3)  .088(4)  .065(3)  .002(3)  .008(3)  -.018(3)
  C25  .063(4)  .083(4)  .071(4)  .012(3)  -.006(3)  -.009(3)
  C26  .125(7)  .150(8)  .087(5)  -.049(6)  -.011(5)  -.002(5)
  C27  .078(5)  .200(10)  .138(8)  .008(6)  .012(5)  .037(7)
  C28  .147(7)  .089(5)  .061(4)  .024(5)  .024(4)  .003(3)
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
  La1 Cl2 . 2.7919(11) ?
  La1 Cl2 3_656 2.7919(11) ?
  La1 Cl1 . 2.7920(11) ?
  La1 Cl1 3_656 2.7920(11) ?
  La1 Cl3 3_656 2.7977(13) ?
  La1 Cl3 . 2.7978(13) ?
  La2 Cl6 3_557 2.7662(12) ?
  La2 Cl6 . 2.7662(12) ?
  La2 Cl5 . 2.7898(11) ?
  La2 Cl5 3_557 2.7898(11) ?
  La2 Cl4 3_557 2.8069(11) ?
  La2 Cl4 . 2.8069(11) ?
  N1 C2 . 1.302(9) ?
  N1 C5 . 1.373(8) ?
  N1 C6 . 1.478(10) ?
  C2 N3 . 1.289(8) ?
  C2 H2 .  .9300 ?
  N3 C4 . 1.341(7) ?
  N3 C8 . 1.485(8) ?
  C4 C5 . 1.323(9) ?
  C4 H4 .  .9300 ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.456(13) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  C8 H8C .  .9600 ?
  N11 C12 . 1.316(5) ?
  N11 C15 . 1.364(6) ?
  N11 C16 . 1.475(6) ?
  C12 N13 . 1.317(5) ?
  C12 H12 .  .9300 ?
  N13 C14 . 1.363(6) ?
  N13 C18 . 1.462(6) ?
  C14 C15 . 1.340(6) ?
  C14 H14 .  .9300 ?
  C15 H15 .  .9300 ?
  C16 C17 . 1.491(7) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  C17 H17C .  .9600 ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  N21 C22 . 1.300(7) ?
  N21 C25 . 1.357(7) ?
  N21 C26 . 1.510(9) ?
  C22 N23 . 1.320(7) ?
  C22 H22 .  .9300 ?
  N23 C24 . 1.368(7) ?
  N23 C28 . 1.453(7) ?
  C24 C25 . 1.329(8) ?
  C24 H24 .  .9300 ?
  C25 H25 .  .9300 ?
  C26 C27 . 1.417(10) ?
  C26 H26A .  .9700 ?
  C26 H26B .  .9700 ?
  C27 H27A .  .9600 ?
  C27 H27B .  .9600 ?
  C27 H27C .  .9600 ?
  C28 H28A .  .9600 ?
  C28 H28B .  .9600 ?
  C28 H28C .  .9600 ?