#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100238.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_1100238 _chemical_formula_sum 'C24 H45 Li2 N5 O1' _chemical_formula_moiety ; C24 H45 Li2 N5 O1 ; _journal_year 2001 _journal_name_full 'Private Communication' loop_ _publ_author_name "G.Boche" "M.Marsch" "K.Harms" _chemical_name_systematic ; (\m~2~-Dimethylamido-N,N)-(\m~2~-1-naphthoxo)-bis(1,2-bis(dimethylamino)ethane -N,N')-di-lithium ; _cell_volume 2779.378 _exptl_crystal_density_diffrn 1.036 _diffrn_ambient_temperature 193 _refine_ls_R_factor_gt 8.15 _refine_ls_wR_factor_gt 8.15 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,y,1/2-z 3 x,1/2-y,z 4 1/2-x,1/2+y,1/2+z 5 -x,-y,-z 6 -1/2-x,-y,-1/2+z 7 -x,-1/2+y,-z 8 -1/2+x,-1/2-y,-1/2-z _cell_length_a 16.2540(6) _cell_length_b 14.6690(6) _cell_length_c 11.6570(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Li 1.04 N 0.82 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.7752(2) 0.25000 0.0129(3) C1 C 0.8150(3) 0.25000 0.1097(4) C2 C 0.7778(3) 0.25000 0.2158(4) C3 C 0.8232(4) 0.25000 0.3188(5) C4 C 0.9066(3) 0.25000 0.3188(5) C5 C 0.9497(3) 0.25000 0.2133(5) C6 C 1.0366(4) 0.25000 0.2072(6) C7 C 1.0767(4) 0.25000 0.1043(6) C8 C 1.0321(4) 0.25000 0.0016(6) C9 C 0.9478(3) 0.25000 0.0045(5) C10 C 0.9046(3) 0.25000 0.1087(4) H1 H 0.7127(34) 0.25000 0.2205(42) H2 H 0.7984(41) 0.25000 0.3870(57) H3 H 0.9408(33) 0.25000 0.3950(44) H4 H 1.0666(41) 0.25000 0.2843(57) H5 H 1.1433(41) 0.25000 0.1057(48) H6 H 1.0643(40) 0.25000 -0.0723(53) H7 H 0.9174(29) 0.25000 -0.0679(42) Li1 Li 0.7692(4) 0.3353(4) -0.1106(5) N1 N 0.7847(3) 0.25000 -0.2444(4) C11 C 0.8601(4) 0.25000 -0.3086(6) H8? H 0.865(14) 0.308(13) -0.351(31) H9? H 0.860(12) 0.199(19) -0.363(27) H10? H 0.9067(16) 0.243(31) -0.2559(36) C12 C 0.7183(4) 0.25000 -0.3255(6) H11? H 0.7164(90) 0.1910(57) -0.365(14) H12? H 0.7270(74) 0.299(10) -0.382(12) H13? H 0.6663(16) 0.260(16) -0.2851(25) N2 N 0.6545(2) 0.4187(3) -0.0903(3) N3 N 0.8312(2) 0.4638(2) -0.0960(3) C13 C 0.7683(4) 0.5283(4) -0.0977(9) H14 H 0.7864(4) 0.5794(4) -0.0482(9) H15 H 0.7656(4) 0.5524(4) -0.1769(9) C14 C 0.6888(4) 0.5077(4) -0.0659(8) H16 H 0.6524(4) 0.5534(4) -0.1023(8) H17 H 0.6848(4) 0.5172(4) 0.0180(8) C15 C 0.5977(5) 0.4214(7) -0.1844(7) H18 H 0.5702(41) 0.3622(22) -0.1915(49) H19 H 0.6275(10) 0.4349(62) -0.2554(15) H20 H 0.5565(35) 0.4690(44) -0.1705(40) C16 C 0.6112(4) 0.3882(5) 0.0122(6) H21 H 0.6504(7) 0.3819(40) 0.0756(15) H22 H 0.5850(32) 0.3292(21) -0.0029(17) H23 H 0.5690(26) 0.4331(21) 0.0329(31) C17 C 0.8891(6) 0.4741(5) -0.1898(7) H24 H 0.9274(35) 0.4224(32) -0.1900(47) H25 H 0.920(4) 0.5310(31) -0.1801(42) H26 H 0.8591(7) 0.4758(61) -0.2627(9) C18 C 0.8791(4) 0.4760(4) 0.0079(6) H27 H 0.9284(17) 0.4377(28) 0.0044(21) H28 H 0.8459(12) 0.4585(35) 0.0745(7) H29 H 0.8953(29) 0.5401(8) 0.0151(25) Li1B Li 0.7692(4) 0.1647(4) -0.1106(5) N2B N 0.6545(2) 0.0813(3) -0.0903(3) C14B C 0.6888(4) -0.0077(4) -0.0659(8) C13B C 0.7683(4) -0.0283(4) -0.0977(9) N3B N 0.8312(2) 0.0362(2) -0.0960(3) C17B C 0.8891(6) 0.0259(5) -0.1898(7) H24B H 0.9274(35) 0.0776(32) -0.1900(47) H25B H 0.920(4) -0.0310(31) -0.1801(42) H26B H 0.8591(7) 0.0242(61) -0.2627(9) C18B C 0.8791(4) 0.0240(4) 0.0079(6) H27B H 0.9284(17) 0.0623(28) 0.0044(21) H28B H 0.8459(12) 0.0415(35) 0.0745(7) H29B H 0.8953(29) -0.0401(8) 0.0151(25) H14B H 0.7864(4) -0.0794(4) -0.0482(9) H15B H 0.7656(4) -0.0524(4) -0.1769(9) H16B H 0.6524(4) -0.0534(4) -0.1023(8) H17B H 0.6848(4) -0.0172(4) 0.0180(8) C15B C 0.5977(5) 0.0786(7) -0.1844(7) H18B H 0.5702(41) 0.1378(22) -0.1915(49) H19B H 0.6275(10) 0.0651(62) -0.2554(15) H20B H 0.5565(35) 0.0310(44) -0.1705(40) C16B C 0.6112(4) 0.1118(5) 0.0122(6) H21B H 0.6504(7) 0.1181(40) 0.0756(15) H22B H 0.5850(32) 0.1708(21) -0.0029(17) H23B H 0.5690(26) 0.0669(21) 0.0329(31)