#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237973.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_2237973_Fobs loop_ _publ_author_name 'Mereiter, Kurt' _publ_section_title ; Trilithium thioarsenate octahydrate ; _journal_coeditor_code PJ2002 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i30 _journal_page_last i31 _journal_volume 69 _journal_year 2013 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.300 _cell_angle_gamma 90.000 _cell_length_a 10.0360 _cell_length_b 10.0640 _cell_length_c 14.2640 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7105 _[local]_cod_data_source_file pj2002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Li3AsS4.8H2O LIASRT_J3FR REC98 0.8/105H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.05 _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+1/2' '-x, -y, -z' '-x, y, -z-1/2' 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 0 300.41 259.43 4.43 o 2 0 0 11432.10 11455.13 118.10 o 3 0 0 371.16 367.73 13.40 o 4 0 0 91.21 67.77 4.91 o 5 0 0 2533.84 2481.72 23.31 o 6 0 0 12233.61 12135.87 93.33 o 7 0 0 225.43 217.03 12.85 o 8 0 0 13964.41 13812.32 108.53 o 9 0 0 10.86 -1.34 9.90 o 10 0 0 109.87 123.41 11.41 o 11 0 0 1.40 -4.84 11.60 o 12 0 0 14.51 2.97 26.99 o 13 0 0 96.87 110.61 16.66 o 0 1 0 229.79 226.76 2.77 o 1 1 0 12621.92 12763.54 317.73 o 2 1 0 148.34 149.11 5.63 o 3 1 0 35.51 60.24 7.94 o 4 1 0 9.13 12.88 3.72 o 5 1 0 158.91 160.62 5.37 o 6 1 0 95.46 91.77 5.73 o 7 1 0 14847.84 14637.31 102.69 o 8 1 0 0.59 1.40 7.09 o 9 1 0 4781.83 4800.57 37.51 o 10 1 0 117.96 116.17 9.53 o 11 1 0 67.17 77.25 10.11 o 12 1 0 15.09 15.93 10.94 o 13 1 0 153.67 174.21 13.41 o 0 2 0 2273.99 2405.77 15.74 o 1 2 0 197.16 197.28 5.10 o 2 2 0 1397.40 1446.12 27.81 o 3 2 0 194.80 175.32 4.91 o 4 2 0 2198.04 2343.74 44.62 o 5 2 0 103.31 86.87 3.88 o 6 2 0 702.44 717.31 7.68 o 7 2 0 414.14 402.22 6.86 o 8 2 0 829.85 800.51 14.66 o 9 2 0 14.57 10.87 6.31 o 10 2 0 809.77 794.66 11.32 o 11 2 0 16.19 17.60 7.72 o 12 2 0 3.03 8.11 10.96 o 13 2 0 2.89 -3.44 9.54 o 0 3 0 464.95 456.15 5.42 o 1 3 0 1385.55 1385.28 16.43 o 2 3 0 1109.77 1083.79 24.91 o 3 3 0 1924.41 2042.06 46.91 o 4 3 0 422.80 414.26 10.37 o 5 3 0 551.42 592.39 6.68 o 6 3 0 91.98 108.45 5.82 o 7 3 0 221.97 203.87 9.11 o 8 3 0 72.59 72.94 8.66 o 9 3 0 223.87 227.04 7.59 o 10 3 0 0.67 1.68 7.14 o 11 3 0 1.10 10.54 9.41 o 12 3 0 70.10 96.35 11.66 o 13 3 0 166.59 169.24 10.78 o 0 4 0 26972.41 27624.92 163.47 o 1 4 0 121.60 122.35 4.61 o 2 4 0 4553.01 4433.63 76.19 o 3 4 0 192.31 187.97 4.20 o 4 4 0 11138.18 11185.27 226.25 o 5 4 0 1068.73 1064.20 17.21 o 6 4 0 700.52 668.50 16.16 o 7 4 0 6.62 3.82 5.13 o 8 4 0 25.53 27.19 5.89 o 9 4 0 38.20 38.30 6.66 o 10 4 0 1875.79 1851.52 17.33 o 11 4 0 95.38 81.19 9.20 o 12 4 0 1722.52 1736.38 23.82 o 0 5 0 2665.61 2668.90 19.88 o 1 5 0 3023.57 3213.62 24.93 o 2 5 0 0.85 11.43 5.40 o 3 5 0 15029.16 15072.58 241.01 o 4 5 0 24.23 23.88 4.29 o 5 5 0 14466.66 14141.80 254.22 o 6 5 0 54.85 62.19 5.28 o 7 5 0 24.00 18.96 5.68 o 8 5 0 0.70 7.77 9.95 o 9 5 0 1095.59 1136.71 13.08 o 10 5 0 0.64 -4.81 10.21 o 11 5 0 3040.17 3143.87 24.93 o 12 5 0 45.38 51.74 9.69 o 0 6 0 5593.06 5480.44 37.25 o 1 6 0 0.30 5.14 4.55 o 2 6 0 5625.33 5766.26 63.28 o 3 6 0 603.54 596.11 16.87 o 4 6 0 4973.71 4991.60 86.07 o 5 6 0 2.55 18.22 5.25 o 6 6 0 3354.47 3416.04 56.26 o 7 6 0 57.90 74.74 6.43 o 8 6 0 2322.62 2277.65 18.33 o 9 6 0 22.45 28.78 7.47 o 10 6 0 1042.82 1069.70 17.15 o 11 6 0 12.20 12.99 9.09 o 12 6 0 585.96 600.84 18.79 o 0 7 0 149.81 170.78 12.11 o 1 7 0 6604.89 6491.04 34.38 o 2 7 0 234.22 215.67 5.66 o 3 7 0 171.21 182.42 5.63 o 4 7 0 93.15 95.76 6.84 o 5 7 0 150.79 174.27 7.85 o 6 7 0 54.77 52.23 6.29 o 7 7 0 1787.30 1829.53 27.72 o 8 7 0 119.60 131.90 9.07 o 9 7 0 403.10 393.51 10.32 o 10 7 0 56.44 74.22 10.61 o 11 7 0 33.26 45.73 14.33 o 0 8 0 139.80 145.10 7.96 o 1 8 0 1255.27 1246.37 11.47 o 2 8 0 51.86 69.15 5.53 o 3 8 0 11.61 20.13 5.28 o 4 8 0 169.38 208.79 12.03 o 5 8 0 10.28 7.17 6.05 o 6 8 0 158.05 149.59 9.26 o 7 8 0 552.94 567.98 10.45 o 8 8 0 234.32 219.65 9.49 o 9 8 0 34.39 47.41 19.16 o 10 8 0 27.97 39.10 9.11 o 11 8 0 0.95 31.02 17.83 o 0 9 0 2462.87 2405.26 23.58 o 1 9 0 542.16 560.63 8.91 o 2 9 0 173.09 183.11 6.86 o 3 9 0 158.82 147.36 6.98 o 4 9 0 223.11 212.30 9.00 o 5 9 0 10.45 10.10 6.77 o 6 9 0 230.05 234.96 8.71 o 7 9 0 931.81 936.88 18.97 o 8 9 0 430.24 468.78 11.13 o 9 9 0 31.70 25.25 11.37 o 10 9 0 35.84 43.92 9.96 o 0 10 0 2262.99 2286.73 23.05 o 1 10 0 10.74 12.25 6.38 o 2 10 0 1283.06 1271.72 13.84 o 3 10 0 275.13 268.26 8.35 o 4 10 0 1170.72 1155.68 13.25 o 5 10 0 5.29 5.28 7.49 o 6 10 0 2006.89 1952.23 23.09 o 7 10 0 1.51 -5.90 8.30 o 8 10 0 266.33 263.83 10.59 o 9 10 0 23.80 16.61 9.77 o 0 11 0 24.09 22.25 9.49 o 1 11 0 126.03 138.82 10.68 o 2 11 0 129.89 142.49 9.69 o 3 11 0 4020.48 3991.16 35.02 o 4 11 0 9.71 4.35 8.03 o 5 11 0 2746.08 2735.34 32.47 o 6 11 0 0.61 -1.31 8.47 o 7 11 0 47.16 56.42 9.12 o 8 11 0 0.99 4.94 9.43 o 0 12 0 497.43 504.02 14.07 o 1 12 0 7.49 10.82 9.17 o 2 12 0 873.09 840.74 13.07 o 3 12 0 265.46 242.90 10.28 o 4 12 0 3552.84 3580.93 32.91 o 5 12 0 75.25 66.32 9.71 o 6 12 0 100.42 116.89 12.52 o 7 12 0 4.83 10.46 10.43 o 0 13 0 3.33 -11.40 11.40 o 1 13 0 7.70 5.47 9.00 o 2 13 0 162.36 173.03 9.86 o 3 13 0 431.04 459.92 16.92 o 4 13 0 286.03 280.90 11.69 o 5 13 0 114.95 142.55 11.76 o 0 14 0 5.77 5.92 18.56 o 1 14 0 129.00 137.25 10.53 o 2 14 0 75.61 71.05 11.77 o -13 1 1 70.87 71.96 15.27 o -12 1 1 28.60 32.02 13.26 o -11 1 1 18.98 31.43 11.61 o -10 1 1 106.94 117.31 11.32 o -9 1 1 2570.51 2532.68 29.43 o -8 1 1 96.72 86.86 11.46 o -7 1 1 1404.64 1369.25 17.83 o -6 1 1 2.66 -4.53 6.15 o -5 1 1 2422.30 2366.27 38.97 o -4 1 1 648.70 638.45 21.92 o -3 1 1 5405.87 5289.91 189.44 o -2 1 1 0.53 15.57 6.68 o -1 1 1 5548.83 5954.94 189.35 o 0 1 1 45.04 54.07 5.20 o 1 1 1 6902.92 6740.17 212.00 o 2 1 1 464.86 474.67 16.42 o 3 1 1 735.81 702.75 26.30 o 4 1 1 151.30 138.67 5.89 o 5 1 1 6893.11 6904.32 134.55 o 6 1 1 305.34 323.76 10.30 o 7 1 1 6468.83 6437.73 54.88 o 8 1 1 154.09 151.02 18.91 o 9 1 1 27.64 20.11 16.82 o 10 1 1 47.78 21.31 12.00 o 11 1 1 13.08 25.10 20.39 o 12 1 1 2.03 -4.79 13.70 o 13 1 1 736.87 730.38 22.85 o -13 2 1 2.46 -15.12 15.12 o -12 2 1 990.35 996.09 22.50 o -11 2 1 3.81 -4.46 12.10 o -10 2 1 1930.01 1943.43 26.36 o -9 2 1 1.31 15.87 9.29 o -8 2 1 3347.80 3315.71 93.77 o -7 2 1 209.14 192.85 9.11 o -6 2 1 4848.51 4827.14 122.53 o -5 2 1 29.80 13.60 6.98 o -4 2 1 6543.85 6276.42 242.10 o -3 2 1 84.01 84.59 7.34 o -2 2 1 18266.44 18386.26 737.68 o -1 2 1 23.16 40.01 3.96 o 0 2 1 12819.17 12952.33 164.19 o 1 2 1 21.08 37.44 3.54 o 2 2 1 425.24 413.32 20.80 o 3 2 1 498.90 470.92 8.02 o 4 2 1 9046.46 8858.39 266.55 o 5 2 1 126.58 149.35 6.74 o 6 2 1 9742.89 9435.82 177.11 o 7 2 1 18.73 21.70 7.85 o 8 2 1 1378.94 1411.44 20.21 o 9 2 1 26.57 49.22 10.13 o 10 2 1 628.61 655.36 20.22 o 11 2 1 1.07 -2.68 12.47 o 12 2 1 1549.93 1536.59 27.62 o 13 2 1 0.15 -2.74 15.68 o -13 3 1 1108.33 1137.29 67.67 o -12 3 1 0.04 -13.87 13.87 o -11 3 1 4625.49 4635.66 100.76 o -10 3 1 6.58 0.49 17.56 o -9 3 1 299.75 301.28 12.43 o -8 3 1 20.81 11.61 12.59 o -7 3 1 669.72 664.83 35.79 o -6 3 1 260.84 233.25 8.68 o -5 3 1 18809.05 18454.49 766.74 o -4 3 1 136.48 134.73 6.25 o -3 3 1 24258.69 23702.68 1116.98 o -2 3 1 65.83 83.37 4.76 o -1 3 1 2351.58 2122.75 56.92 o 0 3 1 27.41 35.97 3.93 o 1 3 1 6952.42 6942.54 171.36 o 2 3 1 198.09 173.93 7.13 o 3 3 1 19727.52 19184.42 760.76 o 4 3 1 40.61 59.00 10.75 o 5 3 1 12151.56 12087.11 357.71 o 6 3 1 66.93 59.89 7.62 o 7 3 1 31.55 34.43 8.12 o 8 3 1 2.70 -3.08 11.67 o 9 3 1 1228.34 1241.25 31.66 o 10 3 1 48.95 52.11 23.49 o 11 3 1 2357.79 2343.23 32.44 o 12 3 1 26.81 31.17 18.61 o -13 4 1 31.05 31.86 16.22 o -12 4 1 1831.85 1844.66 30.89 o -11 4 1 94.27 120.93 13.74 o -10 4 1 2318.82 2242.27 70.41 o -9 4 1 45.64 44.27 10.47 o -8 4 1 79.75 104.13 9.93 o -7 4 1 19.49 28.83 8.04 o -6 4 1 1416.98 1490.33 30.72 o -5 4 1 44.07 47.26 6.67 o -4 4 1 34033.69 33735.62 1227.97 o -3 4 1 709.42 688.58 32.55 o -2 4 1 5130.53 5159.20 133.66 o -1 4 1 1318.20 1339.02 15.50 o 0 4 1 6319.82 6609.15 51.26 o 1 4 1 543.94 566.60 14.05 o 2 4 1 8178.56 8136.28 299.48 o 3 4 1 397.51 417.94 25.54 o 4 4 1 10916.20 10913.91 453.55 o 5 4 1 388.68 365.41 28.28 o 6 4 1 221.56 202.73 9.28 o 7 4 1 1.77 15.98 8.21 o 8 4 1 250.08 214.13 27.99 o 9 4 1 290.01 297.00 20.63 o 10 4 1 2438.90 2424.73 69.07 o 11 4 1 0.19 16.23 41.63 o 12 4 1 1006.71 1066.58 24.48 o -12 5 1 21.00 23.35 15.48 o -11 5 1 347.42 349.76 16.82 o -10 5 1 12.49 10.56 15.40 o -9 5 1 49.87 55.04 11.08 o -8 5 1 8.53 11.04 28.22 o -7 5 1 509.42 513.07 16.47 o -6 5 1 56.84 55.00 8.37 o -5 5 1 475.71 463.58 16.87 o -4 5 1 866.90 870.83 32.46 o -3 5 1 6718.16 6508.28 187.31 o -2 5 1 35.89 41.57 5.87 o -1 5 1 21.67 25.29 6.20 o 0 5 1 135.38 126.18 6.88 o 1 5 1 284.11 323.35 7.67 o 2 5 1 295.23 313.16 7.81 o 3 5 1 734.48 702.00 28.17 o 4 5 1 275.09 292.66 15.01 o 5 5 1 5615.95 5482.94 211.08 o 6 5 1 6.63 7.52 8.24 o 7 5 1 195.35 223.10 10.98 o 8 5 1 3.93 14.04 9.98 o 9 5 1 342.40 326.12 16.31 o 10 5 1 232.50 243.65 15.06 o 11 5 1 35.94 15.79 24.14 o 12 5 1 17.75 13.49 15.07 o -12 6 1 22.20 25.29 22.98 o -11 6 1 19.82 12.27 14.18 o -10 6 1 3.05 -0.30 17.79 o -9 6 1 32.60 26.02 11.93 o -8 6 1 60.05 67.84 11.04 o -7 6 1 671.11 681.59 28.69 o -6 6 1 478.01 506.90 41.01 o -5 6 1 234.86 241.72 17.63 o -4 6 1 1467.57 1506.26 48.80 o -3 6 1 759.97 726.88 12.30 o -2 6 1 204.93 220.48 8.12 o -1 6 1 603.56 576.33 10.47 o 0 6 1 1194.66 1166.83 14.59 o 1 6 1 146.87 140.82 15.81 o 2 6 1 13394.23 13137.07 296.72 o 3 6 1 46.20 50.77 13.43 o 4 6 1 50.65 64.72 7.56 o 5 6 1 105.99 128.00 8.98 o 6 6 1 1415.24 1405.64 60.67 o 7 6 1 10.83 22.26 36.58 o 8 6 1 1299.33 1287.05 24.96 o 9 6 1 34.94 24.36 12.16 o 10 6 1 1287.90 1290.14 47.46 o 11 6 1 100.27 90.51 15.60 o -11 7 1 10.49 0.04 16.09 o -10 7 1 63.39 61.85 13.66 o -9 7 1 1673.38 1739.53 56.79 o -8 7 1 398.06 443.92 30.84 o -7 7 1 5158.99 5097.03 162.77 o -6 7 1 2.77 10.63 9.22 o -5 7 1 1035.19 1021.92 16.89 o -4 7 1 4.97 8.79 7.73 o -3 7 1 63.61 67.59 7.94 o -2 7 1 303.90 295.56 9.62 o -1 7 1 4742.94 4834.92 42.52 o 0 7 1 288.70 323.17 13.67 o 1 7 1 6012.20 6073.30 57.36 o 2 7 1 277.73 273.70 14.76 o 3 7 1 541.90 521.59 12.07 o 4 7 1 30.42 19.28 8.46 o 5 7 1 15.46 24.47 11.36 o 6 7 1 294.71 291.06 25.64 o 7 7 1 3929.79 3881.74 173.26 o 8 7 1 51.66 80.85 11.59 o 9 7 1 2680.70 2621.22 52.29 o 10 7 1 6.00 50.29 12.60 o 11 7 1 147.33 143.77 21.96 o -11 8 1 5.40 13.52 14.86 o -10 8 1 205.58 195.95 15.90 o -9 8 1 35.27 14.48 13.72 o -8 8 1 6256.75 6260.25 124.64 o -7 8 1 17.26 32.04 11.35 o -6 8 1 2767.39 2816.47 43.32 o -5 8 1 115.33 106.90 10.13 o -4 8 1 1037.43 1057.79 45.70 o -3 8 1 23.48 25.49 8.27 o -2 8 1 3897.23 3963.94 47.87 o -1 8 1 18.97 45.59 9.76 o 0 8 1 25564.55 25174.39 188.61 o 1 8 1 2.30 -8.27 8.27 o 2 8 1 2467.09 2437.54 58.89 o 3 8 1 6.12 3.69 8.53 o 4 8 1 98.69 94.85 11.78 o 5 8 1 20.03 14.06 9.86 o 6 8 1 5016.19 5058.23 132.07 o 7 8 1 16.89 -6.78 12.23 o 8 8 1 3190.15 3197.04 42.22 o 9 8 1 119.16 126.91 14.58 o 10 8 1 92.60 83.50 15.63 o -10 9 1 12.14 27.14 14.72 o -9 9 1 1430.14 1435.71 87.46 o -8 9 1 53.93 39.67 18.38 o -7 9 1 4510.40 4537.59 104.60 o -6 9 1 25.60 15.91 11.70 o -5 9 1 982.76 943.92 18.65 o -4 9 1 5.29 -9.98 19.72 o -3 9 1 85.66 85.46 13.87 o -2 9 1 174.90 171.67 10.85 o -1 9 1 4646.09 4580.89 43.62 o 0 9 1 28.60 25.51 9.55 o 1 9 1 3887.38 3888.54 54.83 o 2 9 1 1.50 4.61 23.59 o 3 9 1 192.06 187.24 11.65 o 4 9 1 18.62 10.68 15.73 o 5 9 1 112.08 139.09 11.85 o 6 9 1 151.33 155.23 13.41 o 7 9 1 2223.28 2282.84 86.73 o 8 9 1 37.29 86.94 12.89 o 9 9 1 1382.12 1382.08 50.57 o 10 9 1 12.20 0.10 19.21 o -9 10 1 46.27 53.52 14.98 o -8 10 1 173.22 152.72 15.85 o -7 10 1 25.31 39.97 13.05 o -6 10 1 462.84 471.85 48.75 o -5 10 1 8.23 7.43 11.60 o -4 10 1 546.32 559.16 19.21 o -3 10 1 229.35 220.07 12.25 o -2 10 1 6.22 30.55 22.84 o -1 10 1 260.61 255.68 13.77 o 0 10 1 911.83 939.23 17.80 o 1 10 1 345.11 340.77 13.58 o 2 10 1 3971.46 3885.24 40.62 o 3 10 1 41.95 58.01 14.50 o 4 10 1 74.40 50.35 12.17 o 5 10 1 541.83 532.08 29.28 o 6 10 1 20.61 9.53 12.99 o 7 10 1 181.70 197.23 14.49 o 8 10 1 377.94 379.83 18.06 o 9 10 1 14.06 10.57 15.67 o -8 11 1 8.91 5.75 15.06 o -7 11 1 90.86 105.74 14.49 o -6 11 1 252.99 291.60 15.60 o -5 11 1 135.11 144.93 14.90 o -4 11 1 383.23 367.04 15.64 o -3 11 1 160.11 146.03 13.54 o -2 11 1 157.76 156.85 12.85 o -1 11 1 115.23 132.04 17.60 o 0 11 1 63.76 47.46 26.78 o 1 11 1 84.88 71.22 12.22 o 2 11 1 226.90 250.00 14.17 o 3 11 1 3.29 -0.74 24.93 o 4 11 1 592.22 622.77 37.10 o 5 11 1 472.94 469.24 24.45 o 6 11 1 138.11 134.56 23.70 o 7 11 1 10.45 37.18 14.35 o 8 11 1 60.54 68.31 15.67 o -7 12 1 9.12 42.08 14.98 o -6 12 1 360.68 366.98 18.19 o -5 12 1 342.23 352.69 34.76 o -4 12 1 1399.78 1387.23 38.42 o -3 12 1 710.92 712.21 21.78 o -2 12 1 397.49 400.29 16.91 o -1 12 1 16.65 20.87 12.51 o 0 12 1 29.87 40.66 14.46 o 1 12 1 93.87 110.64 17.33 o 2 12 1 252.86 261.72 28.44 o 3 12 1 297.85 290.21 15.94 o 4 12 1 810.34 751.54 21.15 o 5 12 1 69.59 60.65 14.99 o 6 12 1 76.36 58.98 15.46 o -5 13 1 1083.67 1113.80 25.98 o -4 13 1 82.82 105.27 15.48 o -3 13 1 1014.18 966.03 24.43 o -2 13 1 74.33 71.40 15.16 o -1 13 1 154.66 192.62 15.36 o 0 13 1 0.91 -14.22 14.22 o 1 13 1 519.89 505.41 18.62 o 2 13 1 1.87 -10.06 14.41 o 3 13 1 1655.63 1632.25 29.33 o 4 13 1 59.31 83.79 39.52 o 5 13 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