#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200627.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_2200627 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m570 _journal_page_last m572 _publ_section_title ; [Indenyllithium.2(N,N,N'-trimethylethylenediamine)]~\\infty~: N---H hydrogen bridges to the indenyl anion ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Boche, Gernot' 'Ledig, Burkhard' 'Marsch, Michael' 'Harms, Klaus' _chemical_formula_moiety 'C10 H28 Li N4 1+, C9 H7 1-' _chemical_formula_sum 'C19 H35 Li N4' _chemical_formula_iupac '[Li (C5 H14 N2)2] (C9 H7)' _chemical_formula_weight 326.45 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.669(8) _cell_length_b 7.921(2) _cell_length_c 15.598(4) _cell_angle_alpha 90.00 _cell_angle_beta 106.100(10) _cell_angle_gamma 90.00 _cell_volume 2097.4(12) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.034 _diffrn_ambient_temperature 173(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 C1 .7307(4) .2323(9) .1137(3) .0622(19) Uani d PGU .50 A -1 C H1A .7146 .1637 .1554 .075 Uiso d PG .50 A -1 H C2 .7550(4) .4011(9) .1237(4) .075(2) Uani d PGU .50 A -1 C H2A .7572 .4663 .1754 .090 Uiso d PG .50 A -1 H C3 .7755(4) .4626(7) .0508(4) .0716(19) Uani d PGU .50 A -1 C H3A .7939 .5731 .0439 .086 Uiso d PG .50 A -1 H C4 .7771(3) .3127(6) -.0952(3) .0616(19) Uani d PGU .50 A -1 C H4A .7982 .4045 -.1204 .074 Uiso d PG .50 A -1 H C5 .7598(2) .1621(6) -.1421(3) .064(2) Uani d PGU .50 A -1 C H5A .7673 .1537 -.1999 .076 Uiso d PG .50 A -1 H C6 .7313(2) .0223(6) -.1054(3) .0631(19) Uani d PGU .50 A -1 C H6A .7199 -.0802 -.1381 .076 Uiso d PG .50 A -1 H C7 .7201(3) .0346(6) -.0213(3) .0537(16) Uani d PGU .50 A -1 C H7A .7017 -.0605 .0043 .064 Uiso d PG .50 A -1 H C8 .7357(3) .1859(6) .0263(3) .0444(16) Uani d PGU .50 A -1 C C9 .7637(3) .3305(6) -.0115(3) .0516(18) Uani d PGU .50 A -1 C Li1 1.0000 .1746(5) .2500 .0400(9) Uani d S 1 . . Li N1 .91235(8) .0589(2) .15426(8) .0453(4) Uani d . 1 . . N H1 .8703(10) .125(2) .1486(11) .056(5) Uiso d . 1 . . H N2 1.03682(7) .29299(19) .14997(8) .0445(4) Uani d . 1 . . N C10 .93977(10) .0799(3) .07387(10) .0557(6) Uani d . 1 . . C H10A .8956 .0592 .0199 .067 Uiso calc R 1 . . H H10B .9817 -.0035 .0746 .067 Uiso calc R 1 . . H C11 .97093(9) .2544(3) .07065(10) .0559(6) Uani d . 1 . . C H11A .9891 .2666 .0164 .067 Uiso calc R 1 . . H H11B .9280 .3368 .0667 .067 Uiso calc R 1 . . H C12 .88743(12) -.1136(3) .16408(15) .0730(7) Uani d . 1 . . C H12A .8659 -.1202 .2155 .110 Uiso calc R 1 . . H H12B .9328 -.1896 .1734 .110 Uiso calc R 1 . . H H12C .8469 -.1471 .1100 .110 Uiso calc R 1 . . H C13 1.10932(9) .2109(3) .14345(11) .0598(6) Uani d . 1 . . C H13A 1.1013 .0885 .1388 .090 Uiso calc R 1 . . H H13B 1.1523 .2370 .1968 .090 Uiso calc R 1 . . H H13C 1.1229 .2524 .0904 .090 Uiso calc R 1 . . H C14 1.04974(13) .4753(3) .15885(14) .0717(7) Uani d . 1 . . C H14A 1.0004 .5314 .1593 .108 Uiso calc R 1 . . H H14B 1.0673 .5170 .1084 .108 Uiso calc R 1 . . H H14C 1.0901 .4994 .2147 .108 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 C1 .047(3) .095(5) .037(2) .010(3) -.001(2) -.012(3) C2 .043(3) .098(5) .066(3) .019(4) -.014(3) -.042(4) C3 .041(3) .060(4) .098(5) -.002(3) -.007(3) -.025(3) C4 .030(3) .080(4) .072(4) .004(3) .010(3) .016(3) C5 .038(3) .102(6) .049(3) .011(3) .010(2) .001(3) C6 .042(3) .077(4) .066(4) .002(3) .006(2) -.016(3) C7 .036(3) .060(4) .061(3) .004(3) .008(2) -.001(2) C8 .027(3) .057(4) .047(3) .003(3) .007(2) -.007(3) C9 .033(4) .057(4) .057(3) .005(3) .000(2) .000(3) Li1 .0449(19) .046(3) .0264(18) .000 .0050(14) .000 N1 .0411(8) .0494(11) .0417(8) .0040(7) .0053(6) -.0087(7) N2 .0424(8) .0554(11) .0347(7) .0071(7) .0090(6) .0078(6) C10 .0436(9) .0852(16) .0331(9) .0108(10) .0022(7) -.0161(9) C11 .0476(10) .0866(17) .0308(9) .0146(11) .0061(7) .0116(9) C12 .0740(13) .0565(15) .0782(14) -.0095(11) .0039(11) -.0140(11) C13 .0423(9) .0958(18) .0420(10) .0101(10) .0128(7) .0051(10) C14 .0803(14) .0611(16) .0743(14) -.0020(12) .0224(11) .0209(11) 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 C1 C2 . 1.400 ? C1 C8 . 1.437 ? C1 H1A . .950 ? C2 C3 . 1.373 ? C2 H2A . .950 ? C3 C9 . 1.404 ? C3 H3A . .950 ? C4 C5 . 1.388 ? C4 C9 . 1.398 ? C4 H4A . .950 ? C5 C6 . 1.402 ? C5 H5A . .950 ? C6 C7 . 1.385 ? C6 H6A . .950 ? C7 C8 . 1.396 ? C7 H7A . .950 ? C8 C9 . 1.438 ? Li1 N1 . 2.046(2) ? Li1 N1 2_755 2.046(2) ? Li1 N2 . 2.074(2) ? Li1 N2 2_755 2.074(2) ? Li1 C10 2_755 2.761(2) ? Li1 C10 . 2.761(2) ? Li1 C11 . 2.7736(19) ? Li1 C11 2_755 2.7736(19) ? N1 C12 . 1.457(3) ? N1 C10 . 1.474(2) ? N1 H1 . .892(19) ? N2 C14 . 1.462(3) ? N2 C13 . 1.465(2) ? N2 C11 . 1.477(2) ? C10 C11 . 1.494(3) ? C10 H10A . .990 ? C10 H10B . .990 ? C11 H11A . .990 ? C11 H11B . .990 ? C12 H12A . .980 ? C12 H12B . .980 ? C12 H12C . .980 ? C13 H13A . .980 ? C13 H13B . .980 ? C13 H13C . .980 ? C14 H14A . .980 ? C14 H14B . .980 ? C14 H14C . .980 ? _cod_database_code 2200627