#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000574.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_4000574 _journal_name_full 'Chemistry of Materials' _journal_year 2005 _chemical_name_systematic '(G3)1:LiBETI' _chemical_formula_moiety 'C12 H18 F10 Li N O8 S2' _chemical_formula_sum 'C12 H18 F10 Li N O8 S2' _chemical_formula_weight 565.33 _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 9.125(3) _cell_length_b 14.278(4) _cell_length_c 17.443(5) _cell_angle_alpha 88.389(5) _cell_angle_beta 88.871(5) _cell_angle_gamma 74.540(4) _cell_volume 2189.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.715 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Li1 Li 0.2156(6) 0.9288(4) 0.3125(3) 0.0307(12) Uani 1 1 d . . . C1 C 0.0872(5) 1.1278(3) 0.2360(3) 0.0581(11) Uani 1 1 d . . . H1A H -0.0060 1.1782 0.2235 0.087 Uiso 1 1 calc R . . H1B H 0.1451 1.1068 0.1887 0.087 Uiso 1 1 calc R . . H1C H 0.1489 1.1540 0.2706 0.087 Uiso 1 1 calc R . . O1 O 0.0487(3) 1.04712(16) 0.27232(14) 0.0389(6) Uani 1 1 d . . . C2 C -0.0544(4) 1.0736(3) 0.3353(2) 0.0439(9) Uani 1 1 d . . . H2A H -0.1100 1.0234 0.3443 0.053 Uiso 1 1 calc R . . H2B H -0.1296 1.1361 0.3232 0.053 Uiso 1 1 calc R . . C3 C 0.0290(4) 1.0832(3) 0.4053(2) 0.0425(9) Uani 1 1 d . . . H3A H 0.0801 1.1360 0.3983 0.051 Uiso 1 1 calc R . . H3B H -0.0417 1.0981 0.4499 0.051 Uiso 1 1 calc R . . O2 O 0.1380(3) 0.99223(17) 0.41714(14) 0.0392(6) Uani 1 1 d . . . C4 C 0.2578(4) 0.9945(3) 0.4671(2) 0.0442(9) Uani 1 1 d . . . H4A H 0.2202 1.0024 0.5208 0.053 Uiso 1 1 calc R . . H4B H 0.3017 1.0489 0.4527 0.053 Uiso 1 1 calc R . . C5 C 0.3739(5) 0.8994(3) 0.4584(2) 0.0491(10) Uani 1 1 d . . . H5A H 0.4673 0.9005 0.4859 0.059 Uiso 1 1 calc R . . H5B H 0.3344 0.8467 0.4817 0.059 Uiso 1 1 calc R . . O3 O 0.4099(3) 0.87995(16) 0.37916(14) 0.0402(6) Uani 1 1 d . . . C6 C 0.5136(4) 0.9277(3) 0.3454(2) 0.0456(9) Uani 1 1 d . . . H6A H 0.6148 0.9037 0.3691 0.055 Uiso 1 1 calc R . . H6B H 0.4771 0.9987 0.3528 0.055 Uiso 1 1 calc R . . C7 C 0.5228(4) 0.9058(3) 0.2626(2) 0.0444(9) Uani 1 1 d . . . H7A H 0.5881 0.9415 0.2352 0.053 Uiso 1 1 calc R . . H7B H 0.5667 0.8353 0.2552 0.053 Uiso 1 1 calc R . . O4 O 0.3722(3) 0.93568(17) 0.23412(14) 0.0416(6) Uani 1 1 d . . . C8 C 0.3632(5) 0.9166(3) 0.1550(2) 0.0543(10) Uani 1 1 d . . . H8A H 0.4193 0.9546 0.1245 0.081 Uiso 1 1 calc R . . H8B H 0.2565 0.9348 0.1396 0.081 Uiso 1 1 calc R . . H8C H 0.4077 0.8472 0.1465 0.081 Uiso 1 1 calc R . . C9 C 0.0250(5) 0.6997(3) 0.4353(2) 0.0484(10) Uani 1 1 d . . . F1 F -0.0960(3) 0.7696(2) 0.45188(14) 0.0758(8) Uani 1 1 d . . . F2 F 0.0179(3) 0.6214(2) 0.47670(14) 0.0750(8) Uani 1 1 d . . . F3 F 0.1458(3) 0.7246(2) 0.45576(15) 0.0837(9) Uani 1 1 d . . . C10 C 0.0310(4) 0.6763(2) 0.3503(2) 0.0343(7) Uani 1 1 d . . . F4 F 0.1612(2) 0.60915(14) 0.33720(13) 0.0548(6) Uani 1 1 d . . . F5 F -0.0836(3) 0.63784(16) 0.33622(13) 0.0531(6) Uani 1 1 d . . . S1 S 0.01807(9) 0.77991(6) 0.28342(5) 0.02871(18) Uani 1 1 d . . . O5 O 0.1448(3) 0.81451(16) 0.30431(14) 0.0387(6) Uani 1 1 d . . . O6 O -0.1297(2) 0.84192(17) 0.29401(14) 0.0404(6) Uani 1 1 d . . . N1 N 0.0566(3) 0.7283(2) 0.20508(16) 0.0334(6) Uani 1 1 d . . . S2 S -0.06002(9) 0.71820(6) 0.14325(5) 0.03312(19) Uani 1 1 d . . . O7 O 0.0103(3) 0.63908(18) 0.09667(15) 0.0483(6) Uani 1 1 d . . . O8 O -0.2113(3) 0.7291(2) 0.16963(15) 0.0488(7) Uani 1 1 d . . . C11 C -0.0651(5) 0.8261(3) 0.0824(2) 0.0515(10) Uani 1 1 d . . . F6 F -0.1002(4) 0.90421(17) 0.12525(14) 0.0809(9) Uani 1 1 d . . . F7 F 0.0742(3) 0.8161(2) 0.05174(16) 0.0832(9) Uani 1 1 d . . . C12 C -0.1782(6) 0.8419(4) 0.0168(3) 0.0768(15) Uani 1 1 d . . . F8 F -0.3146(4) 0.8685(3) 0.04265(19) 0.1258(14) Uani 1 1 d . . . F9 F -0.1595(5) 0.9148(3) -0.02802(18) 0.1298(15) Uani 1 1 d . . . F10 F -0.1556(4) 0.7665(3) -0.02458(18) 0.1204(14) Uani 1 1 d . . . Li2 Li 0.6682(6) 0.4500(4) 0.1978(3) 0.0303(11) Uani 1 1 d . . . C13 C 0.5622(5) 0.6089(3) 0.3133(2) 0.0478(9) Uani 1 1 d . . . H13A H 0.4673 0.6480 0.3360 0.072 Uiso 1 1 calc R . . H13B H 0.6290 0.6507 0.3003 0.072 Uiso 1 1 calc R . . H13C H 0.6129 0.5581 0.3502 0.072 Uiso 1 1 calc R . . O9 O 0.5297(2) 0.56550(15) 0.24630(12) 0.0321(5) Uani 1 1 d . . . C14 C 0.4524(4) 0.6365(2) 0.1915(2) 0.0343(7) Uani 1 1 d . . . H14A H 0.5188 0.6775 0.1734 0.041 Uiso 1 1 calc R . . H14B H 0.3592 0.6789 0.2147 0.041 Uiso 1 1 calc R . . C15 C 0.4125(4) 0.5831(3) 0.1263(2) 0.0384(8) Uani 1 1 d . . . H15A H 0.3362 0.5489 0.1437 0.046 Uiso 1 1 calc R . . H15B H 0.3668 0.6300 0.0848 0.046 Uiso 1 1 calc R . . O10 O 0.5433(2) 0.51464(15) 0.09735(12) 0.0302(5) Uani 1 1 d . . . C16 C 0.6388(4) 0.5572(2) 0.04912(18) 0.0350(8) Uani 1 1 d . . . H16A H 0.6416 0.6211 0.0686 0.042 Uiso 1 1 calc R . . H16B H 0.6002 0.5664 -0.0040 0.042 Uiso 1 1 calc R . . C17 C 0.7930(4) 0.4883(3) 0.05105(19) 0.0398(8) Uani 1 1 d . . . H17A H 0.7921 0.4256 0.0285 0.048 Uiso 1 1 calc R . . H17B H 0.8672 0.5157 0.0222 0.048 Uiso 1 1 calc R . . O11 O 0.8305(2) 0.47545(16) 0.13012(12) 0.0316(5) Uani 1 1 d . . . C18 C 0.9762(4) 0.4130(3) 0.1463(2) 0.0390(8) Uani 1 1 d . . . H18A H 1.0567 0.4387 0.1217 0.047 Uiso 1 1 calc R . . H18B H 0.9851 0.3472 0.1269 0.047 Uiso 1 1 calc R . . C19 C 0.9906(3) 0.4097(3) 0.2307(2) 0.0365(8) Uani 1 1 d . . . H19A H 1.0834 0.3595 0.2465 0.044 Uiso 1 1 calc R . . H19B H 0.9973 0.4734 0.2492 0.044 Uiso 1 1 calc R . . O12 O 0.8581(2) 0.38660(16) 0.26205(13) 0.0345(5) Uani 1 1 d . . . C20 C 0.8643(4) 0.3703(3) 0.3424(2) 0.0438(9) Uani 1 1 d . . . H20A H 0.9519 0.3157 0.3549 0.066 Uiso 1 1 calc R . . H20B H 0.7707 0.3552 0.3606 0.066 Uiso 1 1 calc R . . H20C H 0.8746 0.4288 0.3674 0.066 Uiso 1 1 calc R . . C21 C 0.6563(5) 0.1849(3) 0.0841(2) 0.0492(10) Uani 1 1 d . . . F11 F 0.5818(4) 0.2408(2) 0.03059(15) 0.0948(10) Uani 1 1 d . . . F12 F 0.7103(4) 0.09935(18) 0.05514(16) 0.0854(9) Uani 1 1 d . . . F13 F 0.7704(3) 0.2178(3) 0.1021(2) 0.1052(12) Uani 1 1 d . . . C22 C 0.5553(4) 0.1795(2) 0.15397(19) 0.0359(8) Uani 1 1 d . . . F14 F 0.6418(3) 0.12247(15) 0.20629(13) 0.0588(6) Uani 1 1 d . . . F15 F 0.4489(3) 0.13739(16) 0.13312(14) 0.0612(6) Uani 1 1 d . . . S3 S 0.46114(8) 0.29687(5) 0.19645(4) 0.02612(17) Uani 1 1 d . . . O13 O 0.5831(2) 0.33716(15) 0.21433(13) 0.0320(5) Uani 1 1 d . . . O14 O 0.3536(2) 0.34605(16) 0.14201(13) 0.0374(5) Uani 1 1 d . . . N2 N 0.3756(3) 0.26495(19) 0.26692(15) 0.0298(6) Uani 1 1 d . . . S4 S 0.43508(9) 0.24709(6) 0.35146(4) 0.02808(18) Uani 1 1 d . . . O15 O 0.5941(2) 0.22681(17) 0.36172(13) 0.0395(6) Uani 1 1 d . . . O16 O 0.3549(3) 0.18661(17) 0.39002(14) 0.0441(6) Uani 1 1 d . . . C23 C 0.3565(3) 0.3668(2) 0.39291(19) 0.0316(7) Uani 1 1 d . . . F16 F 0.2047(2) 0.38924(15) 0.38953(12) 0.0458(5) Uani 1 1 d . . . F17 F 0.4036(2) 0.43335(13) 0.35074(12) 0.0492(5) Uani 1 1 d . . . C24 C 0.3981(4) 0.3772(3) 0.4756(2) 0.0409(8) Uani 1 1 d . . . F18 F 0.3246(3) 0.46318(16) 0.50024(14) 0.0629(6) Uani 1 1 d . . . F19 F 0.5436(3) 0.3675(2) 0.48267(15) 0.0711(7) Uani 1 1 d . . . F20 F 0.3619(3) 0.31074(17) 0.52086(12) 0.0622(6) Uani 1 1 d . . . _cod_database_code 4000574