#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011311.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_2011311
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1095
_journal_page_last  1096
_publ_section_title
;
Tris[(pentafluorophenyl)trimethylsilylamido](tetrahydrofuran)samarium(III)
;
loop_
_publ_author_name
  'Click, Damon R.'
  'Scott, Brian L.'
  'Watkin, John G.'
_chemical_formula_sum  'C31 H35 F15 N3 O Si3 Sm'
_chemical_formula_iupac  '[Sm (C9 H9 F5 N Si)3 (C4 H8 O)]'
_chemical_formula_weight  985.24
_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  17.447(3)
_cell_length_b  10.467(2)
_cell_length_c  21.934(4)
_cell_angle_alpha  90.00
_cell_angle_beta  102.770(10)
_cell_angle_gamma  90.00
_cell_volume  3906.5(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.675
_diffrn_ambient_temperature  203(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
  Sm1  .249096(13)  .01041(2)  .754458(10)  .03195(9) Uani d . 1 . . Sm
  Si1  .22618(8)  -.21384(13)  .63541(7)  .0430(3) Uani d . 1 . . Si
  Si2  .07850(8)  .20103(14)  .67863(7)  .0418(3) Uani d . 1 . . Si
  Si3  .43041(8)  .14615(14)  .83873(6)  .0418(3) Uani d . 1 . . Si
  O1  .3140(2)  -.1701(3)  .81568(16)  .0507(9) Uani d . 1 . . O
  N1  .2762(2)  -.0728(4)  .66120(17)  .0355(9) Uani d . 1 . . N
  N2  .1329(2)  .1269(4)  .74634(17)  .0372(9) Uani d . 1 . . N
  N3  .3290(2)  .1381(4)  .82706(18)  .0377(9) Uani d . 1 . . N
  C1  .1609(3)  -.2361(5)  .6925(2)  .0498(13) Uani d . 1 . . C
  H1A  .1927  -.2425  .7341  .075 Uiso calc R 1 . . H
  H1B  .1306  -.3129  .6824  .075 Uiso calc R 1 . . H
  H1C  .1261  -.1643  .6900  .075 Uiso calc R 1 . . H
  C2  .1636(3)  -.2011(6)  .5553(2)  .0565(15) Uani d . 1 . . C
  H2A  .1964  -.1901  .5258  .085 Uiso calc R 1 . . H
  H2B  .1291  -.1290  .5531  .085 Uiso calc R 1 . . H
  H2C  .1330  -.2776  .5455  .085 Uiso calc R 1 . . H
  C3  .2872(4)  -.3622(5)  .6381(3)  .0676(17) Uani d . 1 . . C
  H3A  .3204  -.3713  .6791  .101 Uiso calc R 1 . . H
  H3B  .3191  -.3559  .6077  .101 Uiso calc R 1 . . H
  H3C  .2533  -.4352  .6289  .101 Uiso calc R 1 . . H
  C4  .1043(4)  .3715(5)  .6694(3)  .0654(16) Uani d . 1 . . C
  H4A  .0935  .4205  .7036  .098 Uiso calc R 1 . . H
  H4B  .0734  .4040  .6307  .098 Uiso calc R 1 . . H
  H4C  .1591  .3781  .6691  .098 Uiso calc R 1 . . H
  C5  -.0286(3)  .1805(6)  .6742(3)  .0560(14) Uani d . 1 . . C
  H5A  -.0428  .2240  .7087  .084 Uiso calc R 1 . . H
  H5B  -.0405  .0912  .6761  .084 Uiso calc R 1 . . H
  H5C  -.0579  .2156  .6356  .084 Uiso calc R 1 . . H
  C6  .1013(3)  .1145(6)  .6110(2)  .0578(15) Uani d . 1 . . C
  H6A  .1563  .1229  .6117  .087 Uiso calc R 1 . . H
  H6B  .0710  .1499  .5729  .087 Uiso calc R 1 . . H
  H6C  .0885  .0257  .6135  .087 Uiso calc R 1 . . H
  C7  .4835(3)  .0813(7)  .9157(2)  .0627(17) Uani d . 1 . . C
  H7A  .4675  -.0055  .9198  .094 Uiso calc R 1 . . H
  H7B  .4713  .1320  .9488  .094 Uiso calc R 1 . . H
  H7C  .5391  .0838  .9181  .094 Uiso calc R 1 . . H
  C8  .4598(3)  .0492(7)  .7763(3)  .0673(18) Uani d . 1 . . C
  H8A  .4430  -.0375  .7790  .101 Uiso calc R 1 . . H
  H8B  .5159  .0517  .7817  .101 Uiso calc R 1 . . H
  H8C  .4355  .0837  .7361  .101 Uiso calc R 1 . . H
  C9  .4641(3)  .3132(6)  .8341(4)  .092(3) Uani d . 1 . . C
  H9A  .4377  .3502  .7950  .138 Uiso calc R 1 . . H
  H9B  .5198  .3140  .8369  .138 Uiso calc R 1 . . H
  H9C  .4524  .3619  .8680  .138 Uiso calc R 1 . . H
  C10  .3139(3)  .0041(5)  .6258(2)  .0381(11) Uani d . 1 . . C
  C11  .3228(3)  .1342(5)  .6382(2)  .0374(11) Uani d . 1 . . C
  C12  .3599(3)  .2202(5)  .6082(2)  .0474(13) Uani d . 1 . . C
  C13  .3920(3)  .1776(6)  .5605(3)  .0539(15) Uani d . 1 . . C
  C14  .3857(3)  .0526(7)  .5447(2)  .0518(14) Uani d . 1 . . C
  C15  .3478(3)  -.0345(5)  .5765(2)  .0466(12) Uani d . 1 . . C
  C16  .1067(3)  .1293(5)  .8016(2)  .0397(11) Uani d . 1 . . C
  C17  .1221(3)  .0257(5)  .8431(2)  .0407(11) Uani d . 1 . . C
  C18  .1025(3)  .0177(6)  .9008(2)  .0509(14) Uani d . 1 . . C
  C19  .0642(3)  .1192(7)  .9203(3)  .0585(16) Uani d . 1 . . C
  C20  .0481(3)  .2240(6)  .8827(3)  .0580(16) Uani d . 1 . . C
  C21  .0682(3)  .2288(5)  .8251(3)  .0494(13) Uani d . 1 . . C
  C22  .2919(3)  .2302(5)  .8569(2)  .0437(12) Uani d . 1 . . C
  C23  .2681(3)  .3491(5)  .8300(3)  .0482(13) Uani d . 1 . . C
  C24  .2297(3)  .4386(6)  .8576(3)  .0610(16) Uani d . 1 . . C
  C25  .2111(3)  .4146(7)  .9136(3)  .0670(18) Uani d . 1 . . C
  C26  .2323(3)  .3008(7)  .9421(3)  .0618(18) Uani d . 1 . . C
  C27  .2722(3)  .2101(6)  .9146(2)  .0499(13) Uani d . 1 . . C
  C28  .3181(4)  -.1862(6)  .8824(3)  .0669(17) Uani d . 1 . . C
  H28A  .2684  -.2165  .8898  .080 Uiso calc R 1 . . H
  H28B  .3316  -.1064  .9047  .080 Uiso calc R 1 . . H
  C29  .3823(5)  -.2848(9)  .9025(4)  .103(3) Uani d . 1 . . C
  H29A  .4205  -.2545  .9387  .123 Uiso calc R 1 . . H
  H29B  .3600  -.3642  .9136  .123 Uiso calc R 1 . . H
  C30  .4210(5)  -.3060(8)  .8485(3)  .097(3) Uani d . 1 . . C
  H30A  .4670  -.2521  .8519  .117 Uiso calc R 1 . . H
  H30B  .4363  -.3946  .8460  .117 Uiso calc R 1 . . H
  C31  .3600(4)  -.2707(7)  .7949(3)  .077(2) Uani d . 1 . . C
  H31A  .3270  -.3437  .7799  .093 Uiso calc R 1 . . H
  H31B  .3831  -.2399  .7612  .093 Uiso calc R 1 . . H
  F11  .29054(17)  .1796(3)  .68553(12)  .0474(7) Uani d . 1 . . F
  F12  .3651(2)  .3433(3)  .62406(16)  .0712(10) Uani d . 1 . . F
  F13  .4288(2)  .2583(4)  .52848(16)  .0775(11) Uani d . 1 . . F
  F14  .4171(2)  .0078(4)  .49793(17)  .0827(12) Uani d . 1 . . F
  F15  .3460(2)  -.1572(3)  .55994(16)  .0681(10) Uani d . 1 . . F
  F17  .16267(16)  -.0759(3)  .82515(13)  .0473(7) Uani d . 1 . . F
  F18  .1222(2)  -.0855(4)  .93621(15)  .0728(10) Uani d . 1 . . F
  F19  .0450(2)  .1159(4)  .97605(16)  .0884(13) Uani d . 1 . . F
  F20  .0137(2)  .3270(4)  .90206(16)  .0765(11) Uani d . 1 . . F
  F21  .05249(19)  .3380(3)  .79252(15)  .0616(9) Uani d . 1 . . F
  F23  .28367(18)  .3790(3)  .77441(15)  .0585(8) Uani d . 1 . . F
  F24  .2080(2)  .5515(4)  .8286(2)  .0846(12) Uani d . 1 . . F
  F25  .1728(2)  .5006(4)  .9410(2)  .1028(16) Uani d . 1 . . F
  F26  .21367(19)  .2698(5)  .99720(15)  .0878(13) Uani d . 1 . . F
  F27  .29100(18)  .0969(4)  .94379(14)  .0640(9) Uani d . 1 . . F
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
  Sm1  .02942(13)  .03382(14)  .03350(14)  .00116(11)  .00887(9)  .00208(11)
  Si1  .0450(8)  .0370(7)  .0479(8)  -.0036(6)  .0122(6)  -.0064(6)
  Si2  .0359(7)  .0403(7)  .0475(8)  .0035(6)  .0056(6)  .0071(6)
  Si3  .0324(7)  .0507(8)  .0425(7)  .0001(6)  .0083(6)  -.0018(6)
  O1  .051(2)  .049(2)  .051(2)  .0137(17)  .0090(17)  .0088(17)
  N1  .036(2)  .035(2)  .037(2)  -.0013(17)  .0114(17)  -.0016(17)
  N2  .032(2)  .042(2)  .039(2)  .0045(18)  .0103(17)  .0027(18)
  N3  .033(2)  .043(2)  .038(2)  .0000(18)  .0109(17)  -.0022(18)
  C1  .047(3)  .047(3)  .056(3)  -.007(3)  .012(3)  .001(3)
  C2  .056(3)  .066(4)  .047(3)  -.013(3)  .011(3)  -.016(3)
  C3  .073(4)  .046(3)  .086(5)  .004(3)  .024(4)  -.010(3)
  C4  .068(4)  .046(3)  .079(4)  .002(3)  .009(3)  .011(3)
  C5  .041(3)  .062(4)  .061(4)  .004(3)  .004(3)  .001(3)
  C6  .056(3)  .068(4)  .047(3)  .012(3)  .006(3)  .011(3)
  C7  .044(3)  .101(5)  .040(3)  .010(3)  .004(2)  -.002(3)
  C8  .040(3)  .108(5)  .054(3)  .013(3)  .010(3)  -.012(4)
  C9  .036(3)  .062(4)  .179(8)  -.008(3)  .024(4)  .020(5)
  C10  .032(2)  .048(3)  .033(2)  -.001(2)  .0052(18)  -.002(2)
  C11  .036(3)  .045(3)  .032(2)  -.001(2)  .008(2)  .004(2)
  C12  .043(3)  .052(3)  .044(3)  -.007(3)  .003(2)  .008(2)
  C13  .043(3)  .072(4)  .045(3)  -.016(3)  .005(2)  .015(3)
  C14  .032(3)  .092(4)  .035(3)  -.002(3)  .013(2)  -.003(3)
  C15  .039(3)  .053(3)  .049(3)  .002(2)  .012(2)  -.008(3)
  C16  .027(2)  .047(3)  .045(3)  -.004(2)  .008(2)  -.002(2)
  C17  .029(2)  .048(3)  .047(3)  -.007(2)  .010(2)  -.001(2)
  C18  .040(3)  .070(4)  .043(3)  -.015(3)  .009(2)  .005(3)
  C19  .049(3)  .085(4)  .046(3)  -.015(3)  .019(3)  -.014(3)
  C20  .035(3)  .077(4)  .061(4)  .003(3)  .009(3)  -.028(3)
  C21  .032(3)  .054(3)  .060(3)  -.003(2)  .005(2)  -.005(3)
  C22  .030(2)  .056(3)  .044(3)  -.009(2)  .005(2)  -.008(2)
  C23  .033(3)  .053(3)  .058(3)  -.005(2)  .008(2)  -.013(3)
  C24  .041(3)  .056(4)  .084(5)  .002(3)  .009(3)  -.011(3)
  C25  .040(3)  .079(5)  .081(5)  .002(3)  .012(3)  -.037(4)
  C26  .033(3)  .109(5)  .044(3)  -.014(3)  .011(2)  -.028(3)
  C27  .037(3)  .070(4)  .040(3)  -.009(3)  .004(2)  -.011(3)
  C28  .079(4)  .071(4)  .046(3)  .016(4)  .002(3)  .017(3)
  C29  .087(5)  .133(7)  .076(5)  .012(5)  -.008(4)  .037(5)
  C30  .094(6)  .109(6)  .080(5)  .059(5)  .002(4)  .005(5)
  C31  .083(5)  .074(5)  .073(4)  .027(4)  .011(4)  .003(4)
  F11  .0637(19)  .0403(16)  .0415(15)  -.0056(14)  .0189(14)  -.0020(13)
  F12  .091(3)  .051(2)  .073(2)  -.0200(19)  .0223(19)  .0110(17)
  F13  .064(2)  .106(3)  .066(2)  -.025(2)  .0213(18)  .025(2)
  F14  .066(2)  .130(4)  .064(2)  -.012(2)  .0396(19)  -.014(2)
  F15  .067(2)  .071(2)  .075(2)  -.0028(18)  .0354(18)  -.0224(19)
  F17  .0515(18)  .0441(16)  .0513(17)  .0030(14)  .0221(14)  .0107(14)
  F18  .088(3)  .082(3)  .053(2)  -.010(2)  .0253(18)  .0175(19)
  F19  .090(3)  .128(4)  .059(2)  -.019(3)  .042(2)  -.018(2)
  F20  .064(2)  .094(3)  .075(2)  .012(2)  .0208(18)  -.035(2)
  F21  .061(2)  .0525(19)  .069(2)  .0169(16)  .0099(16)  -.0093(17)
  F23  .0566(19)  .0543(19)  .066(2)  .0047(16)  .0160(16)  .0056(16)
  F24  .063(2)  .059(2)  .129(3)  .0154(19)  .015(2)  -.013(2)
  F25  .063(2)  .133(4)  .112(3)  .018(2)  .019(2)  -.070(3)
  F26  .053(2)  .166(4)  .0476(19)  -.011(2)  .0183(16)  -.032(2)
  F27  .0529(19)  .095(3)  .0438(17)  -.0060(19)  .0109(14)  .0067(18)
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
  Sm1 N3 . 2.299(4) ?
  Sm1 N2 . 2.338(4) ?
  Sm1 N1 . 2.365(4) ?
  Sm1 O1 . 2.446(3) ?
  Sm1 F11 . 2.536(3) ?
  Sm1 F17 . 2.555(3) ?
  Sm1 Si1 . 3.4678(15) ?
  Si1 N1 . 1.744(4) ?
  Si1 C2 . 1.858(5) ?
  Si1 C3 . 1.876(6) ?
  Si1 C1 . 1.884(5) ?
  Si2 N2 . 1.757(4) ?
  Si2 C6 . 1.854(6) ?
  Si2 C5 . 1.863(5) ?
  Si2 C4 . 1.862(6) ?
  Si3 N3 . 1.732(4) ?
  Si3 C9 . 1.855(6) ?
  Si3 C8 . 1.864(6) ?
  Si3 C7 . 1.865(5) ?
  O1 C31 . 1.457(7) ?
  O1 C28 . 1.459(6) ?
  N1 C10 . 1.382(6) ?
  N2 C16 . 1.388(6) ?
  N3 C22 . 1.401(6) ?
  C1 H1A .  .9600 ?
  C1 H1B .  .9600 ?
  C1 H1C .  .9600 ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9600 ?
  C3 H3C .  .9600 ?
  C4 H4A .  .9600 ?
  C4 H4B .  .9600 ?
  C4 H4C .  .9600 ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?
  C6 H6A .  .9600 ?
  C6 H6B .  .9600 ?
  C6 H6C .  .9600 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  C8 H8C .  .9600 ?
  C9 H9A .  .9600 ?
  C9 H9B .  .9600 ?
  C9 H9C .  .9600 ?
  C10 C11 . 1.391(7) ?
  C10 C15 . 1.402(7) ?
  C11 C12 . 1.361(7) ?
  C11 F11 . 1.371(5) ?
  C12 F12 . 1.332(6) ?
  C12 C13 . 1.366(8) ?
  C13 F13 . 1.349(6) ?
  C13 C14 . 1.351(8) ?
  C14 F14 . 1.351(6) ?
  C14 C15 . 1.398(8) ?
  C15 F15 . 1.333(6) ?
  C16 C21 . 1.397(7) ?
  C16 C17 . 1.404(7) ?
  C17 F17 . 1.382(6) ?
  C17 C18 . 1.384(7) ?
  C18 F18 . 1.331(6) ?
  C18 C19 . 1.372(8) ?
  C19 F19 . 1.338(6) ?
  C19 C20 . 1.363(9) ?
  C20 F20 . 1.347(6) ?
  C20 C21 . 1.386(8) ?
  C21 F21 . 1.344(6) ?
  C22 C27 . 1.398(7) ?
  C22 C23 . 1.400(8) ?
  C23 F23 . 1.344(6) ?
  C23 C24 . 1.369(8) ?
  C24 F24 . 1.356(7) ?
  C24 C25 . 1.361(9) ?
  C25 F25 . 1.339(7) ?
  C25 C26 . 1.358(9) ?
  C26 F26 . 1.359(7) ?
  C26 C27 . 1.391(8) ?
  C27 F27 . 1.353(7) ?
  C28 C29 . 1.515(9) ?
  C28 H28A .  .9700 ?
  C28 H28B .  .9700 ?
  C29 C30 . 1.506(10) ?
  C29 H29A .  .9700 ?
  C29 H29B .  .9700 ?
  C30 C31 . 1.449(9) ?
  C30 H30A .  .9700 ?
  C30 H30B .  .9700 ?
  C31 H31A .  .9700 ?
  C31 H31B .  .9700 ?