#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015659.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_2015659_Fobs loop_ _publ_author_name 'Kloskowska, Magdalena' 'Chojnacki, Jaros\/law' 'Wojnowski, Wies\/law' 'Becker, Barbara' _publ_section_title ; The first compound with an unusual type of anion, [Li(SR)~2~]^{--^}: bis(\m~2~-aqua-d~2~)tetrakis(aqua-d~2~)dilithium(I) bis[bis(tri-tert-butoxysilanethiolato-\k^2^O,S)lithate(I)] dihydrate-d~2~ ; _journal_coeditor_code SK3045 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m541 _journal_page_last m544 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.743 _cell_angle_beta 99.712 _cell_angle_gamma 105.197 _cell_length_a 8.5218 _cell_length_b 14.0107 _cell_length_c 17.4337 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file sk3045Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KLOS7 in P-1 (#2 in standard setting)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.47 _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 2 0 0 425.87 393.27 50.63 o 3 0 0 0.28 22.02 14.88 o 4 0 0 45.53 62.51 3.06 o 5 0 0 174.05 179.55 20.05 o 6 0 0 207.09 176.73 13.87 o 7 0 0 11.05 6.92 3.57 o 8 0 0 343.15 373.81 95.41 o 9 0 0 931.36 977.11 73.62 o -9 1 0 1147.78 1219.06 147.63 o -8 1 0 950.39 937.28 130.13 o -7 1 0 238.76 211.31 44.14 o -6 1 0 55.78 44.26 3.37 o -5 1 0 186.19 167.04 19.68 o -4 1 0 594.65 560.70 96.67 o -3 1 0 2518.48 2929.42 9.37 o -2 1 0 15.50 47.83 3.15 o 1 1 0 512.83 533.93 15.48 o 2 1 0 191.06 198.71 18.22 o 3 1 0 67.39 70.97 7.05 o 4 1 0 301.70 321.29 11.63 o 5 1 0 962.60 922.01 118.52 o 6 1 0 180.00 168.07 17.64 o 7 1 0 1407.48 1471.90 169.14 o 8 1 0 481.35 444.19 91.25 o 9 1 0 175.43 139.37 24.72 o -9 2 0 208.09 205.90 21.95 o -8 2 0 2.31 6.14 2.16 o -7 2 0 3.81 5.88 1.20 o -6 2 0 1192.10 1031.11 10.67 o -5 2 0 5.42 1.55 0.62 o -4 2 0 302.14 329.89 35.99 o -3 2 0 0.58 5.29 1.37 o -2 2 0 554.78 526.90 66.06 o -1 2 0 4621.31 4957.96 684.89 o 0 2 0 10425.71 12495.85 73.24 o 1 2 0 0.55 1.80 2.68 o 2 2 0 165.96 168.63 5.37 o 3 2 0 146.93 116.45 14.85 o 4 2 0 1020.97 1025.19 72.40 o 5 2 0 144.05 117.04 12.04 o 6 2 0 1457.63 1365.11 220.56 o 7 2 0 3.29 2.11 1.44 o 8 2 0 79.24 46.31 17.85 o 9 2 0 1023.35 1102.77 51.39 o -9 3 0 5.09 2.94 1.49 o -8 3 0 873.05 760.79 75.89 o -7 3 0 139.61 119.35 2.60 o -6 3 0 773.55 664.81 10.68 o -5 3 0 2169.73 1847.79 43.72 o -4 3 0 289.58 255.05 26.06 o -3 3 0 1536.66 1626.32 190.11 o -2 3 0 71.95 60.28 2.37 o -1 3 0 6265.07 7687.06 39.55 o 0 3 0 162.64 181.00 8.55 o 1 3 0 131.78 104.74 15.62 o 2 3 0 3.46 0.90 0.71 o 3 3 0 2604.22 2552.87 102.62 o 4 3 0 306.84 296.35 36.39 o 5 3 0 184.66 138.38 17.30 o 6 3 0 235.57 167.60 27.68 o 7 3 0 287.59 253.29 26.02 o 8 3 0 24.77 9.94 4.12 o -9 4 0 37.37 21.56 5.31 o -8 4 0 230.54 178.75 19.32 o -7 4 0 218.92 169.40 21.02 o -6 4 0 2792.24 2352.43 83.52 o -5 4 0 1284.33 1242.62 155.79 o -4 4 0 660.75 713.31 128.17 o -3 4 0 2732.30 2852.85 303.07 o -2 4 0 98.48 66.09 7.94 o -1 4 0 932.66 1003.49 19.78 o 0 4 0 10901.37 11314.83 722.59 o 1 4 0 1116.26 1010.78 56.58 o 2 4 0 16.05 16.91 3.04 o 3 4 0 4131.57 4112.25 356.44 o 4 4 0 281.05 259.13 33.79 o 5 4 0 136.21 125.88 31.49 o 6 4 0 54.24 38.48 4.29 o 7 4 0 26.10 13.26 7.92 o 8 4 0 1.41 3.19 3.49 o -10 5 0 32.64 39.24 5.51 o -9 5 0 8.83 5.33 2.48 o -8 5 0 4.32 3.69 1.48 o -7 5 0 164.17 146.19 11.95 o -6 5 0 173.17 152.99 3.65 o -5 5 0 14.53 12.60 7.09 o -4 5 0 1911.71 2068.49 281.24 o -3 5 0 266.32 237.91 20.27 o -2 5 0 1896.04 2162.30 33.35 o -1 5 0 1933.60 2228.92 35.34 o 0 5 0 2064.36 2253.86 11.27 o 1 5 0 1636.72 1727.15 74.48 o 2 5 0 479.75 478.61 31.11 o 3 5 0 993.96 906.32 94.28 o 4 5 0 1076.94 1059.17 97.84 o 5 5 0 2.78 0.65 2.31 o 6 5 0 443.12 415.35 38.33 o 7 5 0 73.69 63.03 9.76 o 8 5 0 2.05 5.58 2.47 o -9 6 0 1.56 2.16 3.08 o -8 6 0 222.57 235.52 7.08 o -7 6 0 1.81 2.35 1.19 o -6 6 0 212.24 232.93 3.85 o -5 6 0 1676.50 1523.62 186.69 o -4 6 0 1730.41 1805.13 233.54 o -3 6 0 1817.47 1724.77 250.01 o -2 6 0 39.17 33.99 3.73 o -1 6 0 10.11 7.64 1.14 o 0 6 0 133.47 106.45 8.14 o 1 6 0 44.59 32.58 7.07 o 2 6 0 292.27 313.05 25.41 o 3 6 0 3728.17 3729.00 121.88 o 4 6 0 287.33 232.59 43.28 o 5 6 0 279.30 280.33 43.05 o 6 6 0 164.72 198.17 25.38 o 7 6 0 120.39 147.87 14.92 o -9 7 0 129.28 150.11 6.22 o -8 7 0 0.02 8.56 3.90 o -7 7 0 446.01 411.49 40.10 o -6 7 0 91.85 84.63 14.98 o -5 7 0 391.77 428.08 79.59 o -4 7 0 877.48 891.98 124.33 o -3 7 0 2283.69 2274.33 299.51 o -2 7 0 682.24 765.67 13.42 o -1 7 0 3597.84 4192.35 218.26 o 0 7 0 376.83 412.64 25.20 o 1 7 0 69.94 57.51 4.13 o 2 7 0 305.90 328.92 21.67 o 3 7 0 0.23 2.70 1.25 o 4 7 0 745.64 789.12 37.78 o 5 7 0 325.26 357.92 20.89 o 6 7 0 205.07 236.54 6.96 o 7 7 0 3.52 7.10 4.96 o -9 8 0 296.94 313.11 9.04 o -8 8 0 914.04 1036.21 12.26 o -7 8 0 254.33 225.95 19.87 o -6 8 0 776.67 742.73 122.48 o -5 8 0 241.38 226.65 43.17 o -4 8 0 209.23 224.12 14.37 o -3 8 0 10.52 12.36 1.80 o -2 8 0 1846.83 1846.65 94.95 o -1 8 0 59.63 76.90 12.12 o 0 8 0 2006.97 2034.31 77.69 o 1 8 0 29.74 37.89 2.64 o 2 8 0 1471.59 1340.49 59.81 o 3 8 0 797.14 784.68 35.55 o 4 8 0 2070.87 1940.17 26.63 o 5 8 0 174.28 193.86 13.66 o 6 8 0 0.37 5.54 2.47 o -9 9 0 295.23 322.09 8.52 o -8 9 0 686.48 695.07 9.99 o -7 9 0 120.55 127.91 29.32 o -6 9 0 20.59 18.82 2.36 o -5 9 0 234.31 211.58 4.61 o -4 9 0 380.82 395.70 26.20 o -3 9 0 1516.89 1522.00 17.42 o -2 9 0 348.80 329.13 12.66 o -1 9 0 3323.83 3805.24 338.06 o 0 9 0 5270.85 5851.38 17.79 o 1 9 0 12.69 13.78 2.68 o 2 9 0 1354.03 1406.75 17.93 o 3 9 0 247.24 241.41 9.74 o 4 9 0 364.35 376.39 37.70 o 5 9 0 86.62 97.27 4.66 o 6 9 0 645.80 777.71 78.14 o -9 10 0 568.21 614.40 10.00 o -8 10 0 353.28 313.67 59.61 o -7 10 0 5.40 12.39 5.89 o -6 10 0 653.18 660.01 75.17 o -5 10 0 392.22 362.35 53.17 o -4 10 0 436.81 403.95 5.14 o -3 10 0 1079.07 1067.72 46.90 o -2 10 0 76.60 65.10 7.97 o -1 10 0 261.92 265.20 12.79 o 0 10 0 2736.09 2970.88 37.05 o 1 10 0 336.01 336.21 19.17 o 2 10 0 550.58 562.79 35.73 o 3 10 0 109.61 83.80 6.70 o 4 10 0 32.34 25.99 3.27 o 5 10 0 46.57 52.50 11.33 o -9 11 0 186.89 195.28 8.20 o -8 11 0 96.59 86.46 13.26 o -7 11 0 330.12 340.44 55.84 o -6 11 0 0.40 1.70 1.27 o -5 11 0 111.38 107.12 9.91 o -4 11 0 36.12 36.73 6.05 o -3 11 0 56.56 55.67 11.73 o -2 11 0 151.86 137.87 3.70 o -1 11 0 41.36 43.96 14.74 o 0 11 0 3.13 13.38 3.11 o 1 11 0 1301.15 1364.73 32.80 o 2 11 0 0.89 1.60 1.75 o 3 11 0 42.18 34.10 5.19 o 4 11 0 1.22 3.71 1.83 o 5 11 0 368.06 319.37 10.64 o -8 12 0 653.35 623.16 78.73 o -7 12 0 16.78 11.10 2.78 o -6 12 0 63.54 75.96 3.91 o -5 12 0 1478.70 1581.94 158.56 o -4 12 0 166.10 213.74 42.52 o -3 12 0 2.09 1.69 1.84 o -2 12 0 376.66 396.33 6.85 o -1 12 0 1968.83 2213.29 40.65 o 0 12 0 2823.81 3046.72 126.23 o 1 12 0 32.36 38.58 3.82 o 2 12 0 318.72 340.15 7.22 o 3 12 0 546.56 556.21 6.94 o 4 12 0 72.65 64.53 4.33 o -8 13 0 651.49 668.22 79.99 o -7 13 0 30.93 13.91 3.75 o -6 13 0 79.09 154.04 19.93 o -5 13 0 164.78 192.46 16.06 o -4 13 0 443.53 443.63 20.04 o -3 13 0 1.75 3.29 2.57 o -2 13 0 379.67 348.68 8.27 o -1 13 0 87.46 108.31 3.47 o 0 13 0 998.08 1037.82 6.85 o 1 13 0 53.85 48.07 5.81 o 2 13 0 1.67 0.56 1.10 o 3 13 0 296.61 285.14 17.51 o -7 14 0 6.14 5.85 2.19 o -6 14 0 464.68 460.81 50.17 o -5 14 0 750.19 760.89 23.89 o -4 14 0 378.12 344.55 8.10 o -3 14 0 7.02 1.42 1.97 o -2 14 0 4.16 3.02 2.86 o -1 14 0 500.14 593.19 10.52 o 0 14 0 93.85 116.78 4.61 o 1 14 0 577.22 641.11 12.67 o 2 14 0 0.08 3.24 2.21 o -6 15 0 2.53 2.37 1.88 o -5 15 0 612.65 662.20 117.81 o -4 15 0 0.01 1.89 1.69 o -3 15 0 11.06 3.51 2.71 o -2 15 0 6.53 12.30 4.45 o -1 15 0 310.26 299.98 8.09 o 0 15 0 94.00 103.21 7.03 o 1 15 0 173.87 175.83 8.40 o -5 16 0 77.29 75.26 6.73 o -4 16 0 0.13 2.10 2.27 o -3 16 0 458.08 491.53 10.69 o -2 16 0 200.88 208.54 7.85 o -1 16 0 128.36 132.88 9.25 o 1 -16 1 49.67 45.13 5.33 o 2 -16 1 136.64 141.15 6.85 o 3 -16 1 14.79 10.14 4.16 o 4 -16 1 46.40 38.30 7.37 o 5 -16 1 9.52 14.78 4.94 o -1 -15 1 25.99 34.75 3.40 o 0 -15 1 258.45 310.91 9.14 o 1 -15 1 15.26 21.46 5.59 o 2 -15 1 67.41 54.99 4.46 o 3 -15 1 161.55 161.90 7.21 o 4 -15 1 189.13 172.92 8.63 o 5 -15 1 33.00 32.63 4.74 o 6 -15 1 14.16 5.78 2.31 o -2 -14 1 807.37 828.10 26.35 o -1 -14 1 32.70 35.39 3.73 o 0 -14 1 945.09 966.99 27.64 o 1 -14 1 235.42 248.09 7.68 o 2 -14 1 152.20 140.45 6.31 o 3 -14 1 239.31 221.25 7.76 o 4 -14 1 341.67 357.25 9.23 o 5 -14 1 542.82 540.67 60.50 o 6 -14 1 354.51 330.09 48.23 o 7 -14 1 364.02 348.85 39.45 o -3 -13 1 289.97 288.72 7.30 o -2 -13 1 349.55 348.00 5.67 o -1 -13 1 56.39 42.66 8.95 o 0 -13 1 647.00 699.49 42.64 o 1 -13 1 444.37 427.51 7.22 o 2 -13 1 794.27 801.49 10.71 o 3 -13 1 89.52 74.25 5.07 o 4 -13 1 2.24 11.25 5.45 o 5 -13 1 97.84 107.01 4.87 o 6 -13 1 2242.11 2207.24 276.78 o 7 -13 1 8.36 5.97 3.03 o 8 -13 1 35.75 41.43 10.88 o -4 -12 1 0.36 0.47 1.32 o -3 -12 1 724.41 778.38 9.06 o -2 -12 1 591.13 624.92 32.29 o -1 -12 1 464.30 458.89 30.66 o 0 -12 1 47.56 40.70 7.10 o 1 -12 1 68.91 75.82 4.52 o 2 -12 1 318.75 265.45 7.09 o 3 -12 1 1.85 3.63 2.69 o 4 -12 1 324.30 329.25 41.07 o 5 -12 1 177.36 201.07 35.52 o 6 -12 1 87.76 71.72 10.80 o 7 -12 1 73.67 73.92 4.83 o 8 -12 1 24.68 30.10 5.15 o -5 -11 1 235.95 246.45 8.25 o -4 -11 1 3.32 2.92 3.15 o -3 -11 1 35.28 28.27 3.32 o -2 -11 1 262.76 239.11 21.96 o -1 -11 1 13.07 7.92 2.21 o 0 -11 1 134.80 128.92 5.12 o 1 -11 1 1112.56 1069.75 10.72 o 2 -11 1 618.78 612.06 26.32 o 3 -11 1 847.98 847.70 30.62 o 4 -11 1 235.14 245.56 5.81 o 5 -11 1 17.13 19.52 5.48 o 6 -11 1 9.22 4.87 3.04 o 7 -11 1 0.11 2.71 1.36 o 8 -11 1 281.92 250.24 33.10 o 9 -11 1 140.46 159.26 7.90 o -5 -10 1 774.14 808.41 36.05 o -4 -10 1 11.36 12.18 3.24 o -3 -10 1 98.32 90.73 7.95 o -2 -10 1 1136.85 1095.11 126.48 o -1 -10 1 1600.30 1621.32 45.18 o 0 -10 1 344.24 349.74 4.75 o 1 -10 1 1151.36 1221.23 105.84 o 2 -10 1 61.77 53.27 1.98 o 3 -10 1 1079.45 1008.19 8.28 o 4 -10 1 116.00 119.05 8.65 o 5 -10 1 671.40 730.14 60.35 o 6 -10 1 104.53 92.27 29.51 o 7 -10 1 456.03 410.65 49.16 o 8 -10 1 105.45 99.34 23.99 o 9 -10 1 334.35 371.47 8.58 o -6 -9 1 776.95 941.09 49.39 o -5 -9 1 38.60 48.78 5.82 o -4 -9 1 0.76 18.35 4.89 o -3 -9 1 0.09 0.78 1.26 o -2 -9 1 286.44 261.88 4.28 o -1 -9 1 1703.28 1561.51 99.68 o 0 -9 1 920.47 912.87 14.21 o 1 -9 1 316.33 319.56 8.73 o 2 -9 1 882.76 984.29 51.98 o 3 -9 1 902.72 965.74 53.10 o 4 -9 1 112.35 85.89 10.22 o 5 -9 1 120.61 96.93 12.75 o 6 -9 1 239.90 200.55 28.07 o 7 -9 1 508.25 470.57 75.66 o 8 -9 1 8.16 16.17 2.54 o 9 -9 1 301.47 301.04 8.98 o -7 -8 1 30.92 38.09 4.32 o -6 -8 1 130.39 160.69 18.62 o -5 -8 1 634.39 647.46 53.22 o -4 -8 1 576.17 609.09 7.94 o -3 -8 1 0.78 6.41 6.29 o -2 -8 1 82.24 87.30 7.85 o -1 -8 1 164.00 165.44 8.50 o 0 -8 1 437.44 393.06 5.41 o 1 -8 1 820.58 706.01 35.22 o 2 -8 1 0.99 1.50 1.83 o 3 -8 1 232.24 244.05 14.51 o 4 -8 1 1614.04 1630.59 125.84 o 5 -8 1 1387.96 1447.20 182.21 o 6 -8 1 726.47 686.52 103.34 o 7 -8 1 0.66 1.62 1.62 o 8 -8 1 925.98 968.80 174.03 o 9 -8 1 189.13 189.61 7.17 o -7 -7 1 130.58 145.09 6.04 o -6 -7 1 81.92 83.06 12.34 o -5 -7 1 2251.95 2252.42 69.99 o -4 -7 1 97.35 77.24 18.87 o -3 -7 1 39.66 28.12 11.10 o -2 -7 1 942.25 969.90 49.64 o -1 -7 1 176.54 147.03 10.50 o 0 -7 1 1358.20 1514.26 59.98 o 1 -7 1 88.44 69.38 6.56 o 2 -7 1 362.93 445.03 14.92 o 3 -7 1 243.27 219.47 34.14 o 4 -7 1 493.20 546.69 102.07 o 5 -7 1 206.16 180.56 16.87 o 6 -7 1 631.89 617.38 41.04 o 7 -7 1 157.29 152.78 22.58 o 8 -7 1 9.99 13.41 5.26 o 9 -7 1 1455.61 1585.45 13.79 o -7 -6 1 240.93 244.28 26.57 o -6 -6 1 33.46 23.94 19.71 o -5 -6 1 82.98 79.32 3.59 o -4 -6 1 1664.49 1635.17 42.49 o -3 -6 1 28.66 28.03 8.34 o -2 -6 1 1171.97 1135.34 44.77 o -1 -6 1 76.52 78.69 2.99 o 0 -6 1 327.90 303.58 26.79 o 1 -6 1 52.42 74.89 4.85 o 2 -6 1 4075.35 3955.15 426.21 o 3 -6 1 288.33 256.71 43.70 o 4 -6 1 2502.13 2369.63 417.97 o 5 -6 1 820.25 634.21 58.61 o 6 -6 1 50.09 43.96 2.12 o 7 -6 1 6.98 2.75 0.94 o 8 -6 1 738.23 792.82 10.76 o 9 -6 1 197.16 226.66 8.46 o -8 -5 1 10.33 4.44 2.85 o -7 -5 1 0.37 1.01 3.52 o -6 -5 1 266.80 227.91 40.83 o -5 -5 1 316.06 318.52 73.37 o -4 -5 1 4060.47 4243.19 125.43 o -3 -5 1 200.42 171.19 6.13 o -2 -5 1 2178.68 2192.58 186.30 o -1 -5 1 98.63 71.15 3.42 o 0 -5 1 1798.80 1721.84 29.57 o 1 -5 1 9167.31 9765.12 106.28 o 2 -5 1 4220.89 4734.18 241.20 o 3 -5 1 3092.53 3492.56 330.44 o 4 -5 1 2831.67 2353.68 117.20 o 5 -5 1 535.97 445.71 5.79 o 6 -5 1 983.25 739.01 13.23 o 7 -5 1 294.35 219.65 3.11 o 8 -5 1 13.78 5.86 2.16 o 9 -5 1 17.05 13.77 3.89 o -8 -4 1 11.88 4.61 2.36 o -7 -4 1 94.04 64.94 11.06 o -6 -4 1 42.35 28.10 5.04 o -5 -4 1 784.07 806.91 88.54 o -4 -4 1 733.44 741.47 39.85 o -3 -4 1 2641.68 2725.66 32.15 o -2 -4 1 3687.86 2909.31 178.78 o -1 -4 1 174.43 233.44 13.42 o 0 -4 1 1974.27 1903.05 82.87 o 1 -4 1 1054.87 1065.84 32.26 o 2 -4 1 119.69 155.48 2.79 o 3 -4 1 372.28 448.71 69.04 o 4 -4 1 1524.18 1278.53 22.35 o 5 -4 1 0.95 3.23 1.02 o 6 -4 1 1774.07 1533.87 87.07 o 7 -4 1 438.80 345.38 17.01 o 8 -4 1 12.75 9.02 3.14 o 9 -4 1 24.52 22.19 4.60 o -8 -3 1 96.76 57.80 16.54 o -7 -3 1 6.01 2.06 1.74 o -6 -3 1 0.76 4.57 1.67 o -5 -3 1 113.41 83.97 14.91 o -4 -3 1 256.84 257.59 45.03 o -3 -3 1 560.00 541.40 8.20 o -2 -3 1 791.89 715.19 8.56 o -1 -3 1 1793.30 1983.05 17.43 o 0 -3 1 1921.13 1923.13 26.05 o 1 -3 1 11.76 33.30 8.98 o 2 -3 1 975.11 902.11 108.21 o 3 -3 1 2474.14 2291.36 84.26 o 4 -3 1 367.64 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