#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012984.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012984_Fobs loop_ _publ_author_name 'Henderson, Wesley A.' 'Young, Jr, Victor G.' 'Brooks, Neil R.' 'Smyrl, William H.' _publ_section_title ; Li^+^ cation coordination in [Li~2~(CF~3~SO~3~)~2~(diglyme)] and [Li~3~(C~2~F~3~O~2~)~3~(diglyme)] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m501 _journal_page_last m503 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.566 _cell_angle_beta 89.831 _cell_angle_gamma 71.435 _cell_length_a 8.6782 _cell_length_b 10.8153 _cell_length_c 11.8985 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8389 _[local]_cod_data_source_file gg1134Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'CompoundI in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.23 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 83.95 84.28 4.36 o 2 0 0 43.55 29.83 1.96 o 3 0 0 356.79 373.47 15.03 o 4 0 0 1926.16 2160.49 84.71 o 5 0 0 1102.45 1231.71 48.78 o 6 0 0 9.04 8.93 2.83 o 7 0 0 30.90 41.59 4.79 o 8 0 0 24.04 36.59 4.79 o 9 0 0 43.11 38.33 5.23 o -9 1 0 19.17 20.25 4.36 o -8 1 0 0.25 1.09 3.05 o -7 1 0 76.10 79.92 6.53 o -6 1 0 64.94 78.18 6.53 o -5 1 0 157.41 151.79 6.97 o -4 1 0 1196.52 1285.06 62.50 o -3 1 0 159.88 195.99 10.45 o -2 1 0 5886.59 6255.65 298.78 o -1 1 0 379.27 382.40 18.73 o 0 1 0 4299.17 4248.03 201.00 o 1 1 0 1024.35 1000.43 39.20 o 2 1 0 3216.17 3242.81 126.31 o 3 1 0 651.26 733.45 29.18 o 4 1 0 228.03 275.26 11.54 o 5 1 0 476.90 486.72 19.82 o 6 1 0 51.19 56.84 3.70 o 7 1 0 13.70 16.11 3.27 o 8 1 0 184.90 157.67 9.80 o 9 1 0 59.89 86.24 7.84 o -8 2 0 25.01 26.35 4.57 o -7 2 0 0.00 -1.96 4.14 o -6 2 0 411.72 466.90 24.39 o -5 2 0 6.70 10.02 2.83 o -4 2 0 16.83 25.91 3.27 o -3 2 0 179.44 181.84 10.02 o -2 2 0 3488.85 3679.44 175.96 o -1 2 0 188.97 175.30 7.19 o 0 2 0 984.95 878.48 34.63 o 1 2 0 1563.02 1714.72 81.45 o 2 2 0 3374.91 3434.88 133.93 o 3 2 0 133.26 135.23 5.88 o 4 2 0 168.22 251.09 10.45 o 5 2 0 421.04 445.34 18.07 o 6 2 0 450.99 484.54 20.03 o 7 2 0 173.41 172.04 8.06 o 8 2 0 238.65 241.51 13.72 o 9 2 0 24.73 30.92 4.57 o 10 2 0 0.21 1.96 3.48 o -8 3 0 2.51 -2.61 3.05 o -7 3 0 50.24 70.78 6.97 o -6 3 0 19.70 20.03 3.92 o -5 3 0 1207.34 1384.80 67.94 o -4 3 0 913.73 983.23 48.34 o -3 3 0 0.25 3.05 1.96 o -2 3 0 37.59 34.84 2.40 o -1 3 0 1568.20 1706.01 66.86 o 0 3 0 1081.88 1111.71 43.55 o 1 3 0 481.24 506.75 24.61 o 2 3 0 712.19 782.01 37.67 o 3 3 0 302.35 303.35 12.41 o 4 3 0 970.40 937.28 37.24 o 5 3 0 578.31 574.91 23.30 o 6 3 0 35.73 33.97 2.83 o 7 3 0 148.44 142.64 6.97 o 8 3 0 38.57 36.80 4.36 o 9 3 0 0.20 0.00 2.83 o 10 3 0 40.62 44.42 5.44 o -7 4 0 20.67 15.46 3.92 o -6 4 0 37.43 41.59 5.23 o -5 4 0 271.31 302.05 16.55 o -4 4 0 1375.63 1392.85 67.94 o -3 4 0 328.96 334.06 17.42 o -2 4 0 1595.16 1742.59 68.60 o -1 4 0 776.52 726.04 28.96 o 0 4 0 18031.79 18239.51 709.71 o 1 4 0 292.14 273.95 13.94 o 2 4 0 80.36 72.30 4.79 o 3 4 0 75.44 70.56 3.92 o 4 4 0 1540.08 1484.75 58.58 o 5 4 0 7.99 5.66 1.74 o 6 4 0 0.29 -1.52 1.52 o 7 4 0 7.46 5.23 1.96 o 8 4 0 272.03 254.57 11.32 o 9 4 0 110.56 113.68 7.84 o 10 4 0 1.64 1.31 3.05 o -7 5 0 23.97 21.78 4.57 o -6 5 0 45.00 54.22 5.88 o -5 5 0 107.41 107.36 7.62 o -4 5 0 132.72 153.53 9.36 o -3 5 0 1418.50 1594.94 77.53 o -2 5 0 1443.02 1552.92 61.41 o -1 5 0 61.68 70.56 3.70 o 0 5 0 30.54 22.21 1.96 o 1 5 0 452.84 513.50 25.26 o 2 5 0 3060.67 3328.17 158.32 o 3 5 0 179.52 197.95 10.67 o 4 5 0 14.20 11.76 1.74 o 5 5 0 268.53 219.95 9.58 o 6 5 0 80.96 77.96 4.36 o 7 5 0 40.54 35.06 3.27 o 8 5 0 467.10 442.29 18.73 o 9 5 0 36.08 44.64 3.92 o 10 5 0 5.07 5.01 4.57 o -6 6 0 135.83 175.74 11.32 o -5 6 0 18.73 18.73 3.92 o -4 6 0 148.79 172.04 10.45 o -3 6 0 211.59 213.41 12.20 o -2 6 0 751.28 811.19 40.29 o -1 6 0 0.13 -1.31 1.31 o 0 6 0 0.06 0.22 1.31 o 1 6 0 47.41 51.18 4.36 o 2 6 0 1.78 3.48 2.18 o 3 6 0 418.07 394.60 20.03 o 4 6 0 205.95 213.85 11.54 o 5 6 0 114.27 100.83 6.53 o 6 6 0 5.29 2.18 2.40 o 7 6 0 17.02 14.37 3.27 o 8 6 0 344.79 377.39 19.82 o 9 6 0 2.85 -0.22 2.61 o 10 6 0 86.19 78.40 9.58 o -5 7 0 44.37 52.70 6.10 o -4 7 0 314.19 336.89 18.51 o -3 7 0 25.51 29.40 4.14 o -2 7 0 76.63 70.99 5.66 o -1 7 0 346.21 384.58 28.09 o 0 7 0 620.11 606.05 30.05 o 1 7 0 8.83 3.05 2.40 o 2 7 0 415.06 455.36 22.87 o 3 7 0 1.03 2.18 2.40 o 4 7 0 10.13 9.80 2.83 o 5 7 0 189.75 196.21 11.11 o 6 7 0 32.84 38.55 4.36 o 7 7 0 9.94 13.94 3.48 o 8 7 0 0.93 2.83 4.36 o 9 7 0 29.16 27.87 4.36 o -4 8 0 112.27 123.69 12.41 o -3 8 0 42.24 44.42 7.62 o -2 8 0 62.37 67.94 8.93 o -1 8 0 59.39 61.85 8.49 o 0 8 0 656.14 642.20 32.01 o 1 8 0 231.96 228.22 12.63 o 2 8 0 108.93 119.77 7.62 o 3 8 0 38.43 47.26 5.01 o 4 8 0 1.27 0.00 2.61 o 5 8 0 235.54 275.70 15.24 o 6 8 0 385.14 439.46 22.87 o 7 8 0 22.11 20.25 3.92 o 8 8 0 411.83 415.94 21.99 o 9 8 0 109.22 109.54 7.84 o -3 9 0 188.20 197.52 17.20 o -2 9 0 135.30 143.29 13.50 o -1 9 0 10.09 12.20 5.23 o 0 9 0 33.56 38.33 6.75 o 1 9 0 140.79 151.79 9.58 o 2 9 0 136.58 191.86 11.32 o 3 9 0 16.41 17.20 3.70 o 4 9 0 317.48 364.98 19.38 o 5 9 0 32.40 40.51 4.79 o 6 9 0 5.72 2.18 3.05 o 7 9 0 229.39 243.47 14.16 o 8 9 0 372.86 377.18 29.40 o 9 9 0 1.48 3.70 4.36 o -2 10 0 101.11 105.40 11.32 o -1 10 0 66.04 57.49 8.49 o 0 10 0 88.39 107.58 10.89 o 1 10 0 0.82 -3.27 4.14 o 2 10 0 0.19 -1.31 2.83 o 3 10 0 0.24 -2.40 3.92 o 4 10 0 22.73 22.43 4.14 o 5 10 0 17.89 16.33 4.14 o 6 10 0 97.34 90.16 7.40 o 7 10 0 34.31 38.76 5.44 o 8 10 0 0.15 0.44 3.27 o 0 11 0 162.68 177.92 15.90 o 1 11 0 9.21 4.14 5.01 o 2 11 0 1.24 4.14 5.01 o 3 11 0 6.93 3.27 3.48 o 4 11 0 13.78 15.46 3.92 o 5 11 0 47.72 36.37 5.23 o 6 11 0 96.52 113.46 12.20 o 7 11 0 44.20 24.39 6.53 o -6 -11 1 89.87 110.84 8.28 o -5 -11 1 28.21 21.78 4.57 o -4 -11 1 18.58 21.12 4.36 o -3 -11 1 57.35 64.68 6.75 o -2 -11 1 0.90 -1.74 4.57 o -1 -11 1 0.11 -4.36 4.36 o -7 -10 1 42.56 45.30 8.28 o -6 -10 1 18.93 11.32 3.70 o -5 -10 1 10.81 5.01 3.05 o -4 -10 1 3.00 9.15 3.48 o -3 -10 1 83.45 101.48 7.40 o -2 -10 1 0.60 1.31 3.05 o -1 -10 1 26.97 14.59 5.44 o 0 -10 1 3.73 0.22 4.57 o 1 -10 1 72.87 74.26 10.02 o -8 -9 1 103.26 93.64 11.54 o -7 -9 1 49.11 58.80 6.10 o -6 -9 1 173.66 170.08 10.45 o -5 -9 1 0.97 5.66 3.05 o -4 -9 1 13.40 17.64 3.70 o -3 -9 1 520.62 576.22 29.40 o -2 -9 1 7.88 9.15 3.27 o -1 -9 1 176.36 188.15 11.11 o 0 -9 1 0.19 3.05 4.36 o 1 -9 1 11.85 15.68 5.66 o 2 -9 1 48.02 33.10 6.97 o 3 -9 1 156.58 157.23 14.59 o -9 -8 1 1.24 1.31 4.57 o -8 -8 1 173.23 169.21 10.45 o -7 -8 1 87.11 83.62 6.32 o -6 -8 1 30.91 31.14 4.36 o -5 -8 1 38.75 57.27 5.66 o -4 -8 1 52.41 56.40 5.44 o -3 -8 1 44.03 46.60 4.79 o -2 -8 1 15.97 7.84 3.05 o -1 -8 1 39.97 37.24 4.36 o 0 -8 1 23.84 25.04 3.92 o 1 -8 1 317.34 316.20 24.17 o 2 -8 1 2.77 6.10 4.79 o 3 -8 1 25.68 19.16 6.10 o 4 -8 1 44.84 36.80 7.62 o -9 -7 1 119.87 149.17 13.94 o -8 -7 1 6.90 5.88 3.05 o -7 -7 1 15.60 10.89 3.27 o -6 -7 1 86.62 82.97 6.10 o -5 -7 1 45.27 40.07 4.57 o -4 -7 1 109.36 120.43 7.62 o -3 -7 1 365.55 360.19 18.73 o -2 -7 1 41.28 45.73 4.57 o -1 -7 1 1339.69 1369.55 66.20 o 0 -7 1 336.96 346.69 18.07 o 1 -7 1 408.93 407.66 29.83 o 2 -7 1 55.12 63.15 8.28 o 3 -7 1 116.64 133.27 12.41 o 4 -7 1 11.52 13.07 5.23 o 5 -7 1 179.28 206.01 17.86 o -9 -6 1 151.37 149.61 9.36 o -8 -6 1 18.89 18.51 3.70 o -7 -6 1 179.74 196.65 11.32 o -6 -6 1 42.53 34.19 4.14 o -5 -6 1 181.72 176.83 10.02 o -4 -6 1 82.01 99.09 6.32 o -3 -6 1 258.01 253.70 13.50 o -2 -6 1 0.10 -0.44 1.96 o -1 -6 1 206.98 184.45 8.06 o 0 -6 1 235.88 216.46 9.58 o 1 -6 1 15.44 17.64 2.18 o 2 -6 1 526.68 544.42 27.66 o 3 -6 1 383.26 407.66 21.34 o 4 -6 1 16.16 31.36 4.36 o 5 -6 1 24.45 33.97 4.79 o 6 -6 1 33.70 39.63 5.44 o -9 -5 1 5.32 5.01 2.83 o -8 -5 1 150.42 147.43 7.40 o -7 -5 1 87.34 82.97 4.79 o -6 -5 1 2.03 0.00 1.74 o -5 -5 1 58.33 55.53 3.48 o -4 -5 1 5.93 1.31 1.52 o -3 -5 1 331.34 339.94 17.20 o -2 -5 1 1200.63 1178.35 56.84 o -1 -5 1 2313.72 2370.42 113.02 o 0 -5 1 302.27 305.10 12.63 o 1 -5 1 72.60 80.79 4.14 o 2 -5 1 187.05 204.92 9.15 o 3 -5 1 824.07 802.26 39.85 o 4 -5 1 23.00 25.91 3.92 o 5 -5 1 201.21 225.39 13.28 o 6 -5 1 26.99 43.77 5.66 o 7 -5 1 0.55 1.31 3.70 o -10 -4 1 47.84 37.89 7.19 o -9 -4 1 8.80 5.23 2.83 o -8 -4 1 251.52 250.22 11.32 o -7 -4 1 1.18 -1.74 1.74 o -6 -4 1 823.54 780.49 31.36 o -5 -4 1 27.04 25.91 2.40 o -4 -4 1 204.34 240.42 10.24 o -3 -4 1 543.95 497.39 20.03 o -2 -4 1 1019.20 1018.29 49.00 o -1 -4 1 436.93 524.17 25.70 o 0 -4 1 423.94 441.20 17.86 o 1 -4 1 4689.48 4263.71 165.94 o 2 -4 1 56.99 53.79 3.27 o 3 -4 1 374.69 378.92 19.60 o 4 -4 1 275.80 293.55 15.90 o 5 -4 1 1115.61 1130.01 55.97 o 6 -4 1 0.00 -0.65 2.83 o 7 -4 1 52.71 66.42 6.75 o -10 -3 1 281.49 253.27 20.47 o -9 -3 1 4.70 3.70 3.05 o -8 -3 1 0.58 1.31 2.40 o -7 -3 1 156.58 145.69 6.97 o -6 -3 1 198.16 211.45 9.36 o -5 -3 1 74.19 69.03 3.70 o -4 -3 1 14.82 10.89 1.74 o -3 -3 1 140.28 127.83 5.66 o -2 -3 1 300.13 295.95 11.98 o -1 -3 1 15033.84 15044.83 711.67 o 0 -3 1 2695.00 2726.26 181.62 o 1 -3 1 334.72 364.11 14.81 o 2 -3 1 95.69 106.27 5.01 o 3 -3 1 407.46 355.62 14.81 o 4 -3 1 319.52 311.19 16.55 o 5 -3 1 140.47 161.80 9.80 o 6 -3 1 154.58 171.60 10.67 o 7 -3 1 85.06 108.01 8.49 o 8 -3 1 2.39 -1.52 4.14 o -10 -2 1 57.01 54.88 6.10 o -9 -2 1 20.74 9.36 3.48 o -8 -2 1 84.47 90.37 6.53 o -7 -2 1 112.57 114.11 7.40 o -6 -2 1 84.97 77.96 4.36 o -5 -2 1 1707.44 1624.78 78.40 o -4 -2 1 1322.82 1424.65 56.18 o -3 -2 1 614.56 638.94 25.48 o -2 -2 1 2699.04 2848.64 110.84 o -1 -2 1 1197.13 1097.56 42.90 o 0 -2 1 440.24 507.19 20.03 o 1 -2 1 5691.58 5865.19 228.44 o 2 -2 1 3314.67 3310.10 129.14 o 3 -2 1 474.62 523.30 26.13 o 4 -2 1 845.00 806.40 39.63 o 5 -2 1 391.46 410.06 21.34 o 6 -2 1 47.90 56.84 5.66 o 7 -2 1 11.43 25.70 4.36 o 8 -2 1 0.01 2.40 3.27 o -10 -1 1 21.51 28.31 4.79 o -9 -1 1 9.07 5.44 3.27 o -8 -1 1 19.23 15.90 3.48 o -7 -1 1 28.38 27.00 3.70 o -6 -1 1 629.61 613.46 30.71 o -5 -1 1 26.43 25.91 2.40 o -4 -1 1 76.73 60.54 3.27 o -3 -1 1 1536.41 1536.15 60.32 o -2 -1 1 21091.45 21734.06 1036.37 o -1 -1 1 3675.16 3729.30 176.61 o 0 -1 1 4.07 4.36 0.87 o 1 -1 1 426.24 401.13 19.60 o 2 -1 1 422.18 449.69 18.07 o 3 -1 1 4942.04 5345.37 208.19 o 4 -1 1 16.07 16.55 1.96 o 5 -1 1 1034.11 1024.17 50.52 o 6 -1 1 1.99 2.18 2.61 o 7 -1 1 202.64 207.97 12.41 o 8 -1 1 8.44 12.41 3.92 o 9 -1 1 8.50 12.63 3.92 o -9 0 1 0.03 0.65 3.05 o -8 0 1 12.19 8.49 3.27 o -7 0 1 66.49 50.30 5.01 o -6 0 1 1699.55 1611.28 78.18 o -5 0 1 766.04 769.82 30.71 o -4 0 1 1978.28 2050.95 80.14 o -3 0 1 3.27 0.87 1.31 o -2 0 1 771.95 737.37 28.96 o -1 0 1 2130.74 2141.11 83.62 o 0 0 1 3065.39 3066.63 147.87 o 1 0 1 15737.36 15355.59 597.56 o 2 0 1 0.30 1.52 1.31 o 3 0 1 153.77 106.49 5.01 o 4 0 1 1134.29 1209.06 47.91 o 5 0 1 2362.91 2453.83 96.47 o 6 0 1 366.04 380.66 20.03 o 7 0 1 109.90 106.05 7.40 o 8 0 1 23.34 26.79 4.57 o 9 0 1 9.48 6.10 3.48 o -9 1 1 6.05 9.80 3.70 o -8 1 1 65.88 89.94 7.62 o -7 1 1 0.01 1.52 2.61 o -6 1 1 323.58 302.92 16.11 o -5 1 1 171.22 176.39 7.84 o -4 1 1 1243.63 1145.03 45.30 o -3 1 1 113.10 134.58 7.40 o -2 1 1 7653.81 7926.16 378.27 o -1 1 1 2728.76 2801.39 133.93 o 0 1 1 428.76 381.31 15.03 o 1 1 1 258.97 266.33 13.07 o 2 1 1 1871.83 1942.94 75.78 o 3 1 1 2801.77 2770.90 108.01 o 4 1 1 1059.24 1157.01 45.73 o 5 1 1 173.17 153.09 6.97 o 6 1 1 4.67 6.10 1.96 o 7 1 1 10.07 15.24 3.48 o 8 1 1 38.30 44.64 5.23 o 9 1 1 18.77 17.20 4.14 o -9 2 1 0.19 -1.96 3.27 o -8 2 1 111.08 130.44 8.93 o -7 2 1 187.38 199.26 11.98 o -6 2 1 36.52 36.37 4.36 o -5 2 1 278.74 297.69 15.90 o -4 2 1 4534.40 5038.97 241.29 o -3 2 1 716.19 791.81 38.76 o -2 2 1 23.60 18.07 2.40 o -1 2 1 760.59 738.89 29.18 o 0 2 1 708.58 629.35 24.83 o 1 2 1 6384.89 6470.59 252.18 o 2 2 1 3754.67 3778.52 147.43 o 3 2 1 550.91 582.75 23.30 o 4 2 1 751.42 875.00 34.84 o 5 2 1 219.19 217.12 9.36 o 6 2 1 204.26 213.85 9.58 o 7 2 1 59.91 57.71 4.14 o 8 2 1 0.26 0.00 2.61 o 9 2 1 36.56 50.96 5.66 o 10 2 1 40.60 30.05 5.01 o -8 3 1 0.30 -2.40 3.05 o -7 3 1 25.39 28.31 4.79 o -6 3 1 694.36 740.63 37.46 o -5 3 1 125.42 120.43 7.84 o -4 3 1 650.36 647.86 32.45 o -3 3 1 783.14 823.17 40.51 o -2 3 1 743.91 727.13 35.50 o -1 3 1 2172.43 2072.95 81.01 o 0 3 1 1268.88 1246.08 48.78 o 1 3 1 839.64 872.17 41.81 o 2 3 1 831.89 821.43 32.45 o 3 3 1 779.71 906.57 43.77 o 4 3 1 403.96 449.69 18.29 o 5 3 1 369.29 370.86 15.46 o 6 3 1 0.19 -1.74 1.74 o 7 3 1 296.56 293.34 13.72 o 8 3 1 114.18 115.85 7.84 o 9 3 1 91.38 79.92 6.97 o 10 3 1 18.10 13.72 3.70 o -8 4 1 11.80 17.20 4.36 o -7 4 1 5.32 3.70 3.05 o -6 4 1 42.02 42.47 5.01 o -5 4 1 2.60 -2.40 2.61 o -4 4 1 1102.06 1085.36 53.35 o -3 4 1 34.50 40.51 3.92 o -2 4 1 564.87 596.69 29.62 o -1 4 1 1059.73 981.92 38.76 o 0 4 1 7288.47 6800.51 323.82 o 1 4 1 10301.85 10002.81 473.00 o 2 4 1 461.48 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