#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016332.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_2016332_Fobs loop_ _publ_author_name 'Arlin, Jean-Baptiste' 'Addison, Fiona' 'Kennedy, Alan R.' _publ_section_title ; Lithium aspirinate hemihydrate ; _journal_coeditor_code GZ3111 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m563 _journal_page_last m565 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.687 _cell_angle_gamma 90.000 _cell_length_a 26.2620 _cell_length_b 7.1677 _cell_length_c 10.3351 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8397 _[local]_cod_data_source_file gz3111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Lithium acetylsalicylate hemihydrate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.32 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 766.19 847.28 13.88 o 4 0 0 15756.71 14765.75 217.43 o 6 0 0 5086.63 4616.48 97.15 o 8 0 0 760.88 714.20 22.42 o 10 0 0 115.08 138.07 13.88 o 12 0 0 2990.36 2699.50 55.87 o 14 0 0 4898.88 5124.28 85.40 o 16 0 0 2885.66 2914.43 64.41 o 18 0 0 7.04 43.06 28.82 o 20 0 0 109.80 152.30 35.23 o 22 0 0 22.24 17.79 46.62 o 24 0 0 222.25 206.75 53.02 o 26 0 0 908.19 819.88 75.08 o 28 0 0 32.01 117.79 64.77 o 1 1 0 1821.01 2079.05 26.14 o 3 1 0 8015.67 7676.78 80.30 o 5 1 0 845.29 759.39 13.90 o 7 1 0 76.63 85.40 10.07 o 9 1 0 14635.18 14845.42 225.61 o 11 1 0 4029.03 4178.65 65.48 o 13 1 0 41.05 31.39 10.94 o 15 1 0 3639.77 3927.55 93.59 o 17 1 0 25.37 7.06 17.26 o 19 1 0 783.18 842.76 31.98 o 21 1 0 184.57 214.01 39.50 o 23 1 0 34.18 53.54 39.50 o 25 1 0 130.26 53.48 42.70 o 27 1 0 138.45 145.78 71.17 o 29 1 0 38.96 2.74 48.63 o 0 2 0 3290.28 3139.94 54.49 o 2 2 0 26202.02 26036.09 281.13 o 4 2 0 30.49 24.01 12.45 o 6 2 0 32614.75 33234.55 412.61 o 8 2 0 3171.30 3392.49 43.35 o 10 2 0 456.37 440.70 15.04 o 12 2 0 4.70 28.47 17.61 o 14 2 0 948.30 980.67 60.14 o 16 2 0 6.60 29.99 17.79 o 18 2 0 804.71 771.71 54.45 o 20 2 0 662.81 707.97 56.40 o 22 2 0 55.43 90.74 30.35 o 24 2 0 0.02 9.56 60.67 o 26 2 0 85.38 97.71 42.90 o 1 3 0 146.93 144.58 25.09 o 3 3 0 55.70 82.80 11.37 o 5 3 0 4879.00 4961.37 117.79 o 7 3 0 717.97 749.06 24.55 o 9 3 0 261.03 222.02 18.15 o 11 3 0 426.49 421.32 29.00 o 13 3 0 172.34 203.30 20.72 o 15 3 0 1146.03 1084.23 37.19 o 17 3 0 1151.77 1072.09 63.88 o 19 3 0 821.40 751.26 39.00 o 21 3 0 565.21 590.04 41.62 o 23 3 0 144.33 171.97 35.98 o 25 3 0 0.05 -39.07 39.07 o 27 3 0 119.10 134.51 52.58 o 0 4 0 0.57 25.94 26.36 o 2 4 0 16.54 6.63 18.53 o 4 4 0 64.48 28.08 14.48 o 6 4 0 3175.61 3263.41 55.25 o 8 4 0 937.16 938.49 31.14 o 10 4 0 168.79 143.24 18.64 o 12 4 0 1789.34 1741.06 52.31 o 14 4 0 32.72 2.11 37.19 o 16 4 0 42.92 40.86 28.38 o 18 4 0 49.39 24.73 31.64 o 20 4 0 251.08 302.80 38.02 o 22 4 0 27.34 -31.88 35.26 o 24 4 0 217.17 266.89 44.72 o 26 4 0 3.41 14.22 80.07 o 1 5 0 1992.15 1981.10 50.71 o 3 5 0 178.78 222.04 24.38 o 5 5 0 144.24 140.90 21.42 o 7 5 0 796.67 810.10 31.79 o 9 5 0 1408.82 1464.86 52.49 o 11 5 0 123.06 62.61 24.86 o 13 5 0 2570.96 2755.67 103.02 o 15 5 0 296.42 218.63 34.29 o 17 5 0 40.30 -25.87 53.38 o 19 5 0 3.59 -17.95 40.13 o 21 5 0 17.40 26.69 37.36 o 0 6 0 331.22 288.67 40.94 o 2 6 0 1512.97 1563.64 95.01 o 4 6 0 128.61 111.33 23.75 o 6 6 0 47.07 44.33 30.25 o 8 6 0 1351.73 1313.39 44.25 o 10 6 0 78.39 132.53 29.37 o 12 6 0 69.24 61.20 34.01 o 14 6 0 401.09 418.20 43.34 o 16 6 0 541.30 625.68 45.02 o 18 6 0 61.71 18.96 45.12 o 20 6 0 41.93 -38.32 44.94 o 1 7 0 594.67 542.36 38.75 o 3 7 0 488.30 457.55 36.79 o 5 7 0 208.05 274.33 51.95 o 7 7 0 3327.43 3418.07 78.48 o 9 7 0 210.00 242.92 42.77 o 11 7 0 15.25 30.99 40.84 o 13 7 0 140.37 171.25 59.49 o 15 7 0 32.93 11.18 45.19 o 0 8 0 16.97 9.91 177.75 o 2 8 0 34.25 -26.53 50.00 o 4 8 0 38.21 11.92 81.67 o 6 8 0 28.85 -6.84 46.50 o 8 8 0 17.72 36.58 58.89 o 10 8 0 1504.87 1638.66 92.75 o -29 1 1 0.15 -57.80 64.05 o -27 1 1 148.32 345.53 48.04 o -25 1 1 53.10 19.86 60.67 o -23 1 1 177.09 185.90 32.39 o -21 1 1 22.15 62.42 23.28 o -19 1 1 123.13 138.26 19.58 o -17 1 1 2411.74 2627.31 88.79 o -15 1 1 172.80 147.72 21.00 o -13 1 1 5024.19 5293.40 64.17 o -11 1 1 10934.24 11518.57 140.92 o -9 1 1 2239.55 2313.02 31.72 o -7 1 1 8544.41 8232.67 84.17 o -5 1 1 1187.72 1245.85 17.11 o -3 1 1 14322.45 13773.59 113.65 o -1 1 1 14760.05 14085.56 124.90 o 1 1 1 3717.71 3634.98 37.90 o 3 1 1 43162.52 41654.52 769.53 o 5 1 1 2980.27 2981.61 104.98 o 7 1 1 115.64 132.85 8.64 o 9 1 1 619.17 714.93 54.80 o 11 1 1 562.76 696.45 90.39 o 13 1 1 23.24 15.72 11.20 o 15 1 1 635.85 562.93 20.96 o 17 1 1 402.19 438.02 29.55 o 19 1 1 1304.63 1278.40 42.35 o 21 1 1 744.60 697.90 58.18 o 23 1 1 113.56 153.20 41.48 o 25 1 1 38.89 -46.85 46.85 o 27 1 1 39.58 -38.39 53.38 o -28 2 1 20.46 -52.66 52.66 o -26 2 1 16.24 25.41 38.53 o -24 2 1 209.78 181.09 33.17 o -22 2 1 6.71 66.59 29.25 o -20 2 1 10.62 19.10 23.02 o -18 2 1 26.11 22.86 28.29 o -16 2 1 1784.31 1867.87 36.36 o -14 2 1 195.10 184.29 16.19 o -12 2 1 23.27 39.25 10.19 o -10 2 1 3237.96 3325.95 41.04 o -8 2 1 3057.07 2967.01 35.99 o -6 2 1 99.25 90.99 9.94 o -4 2 1 8682.14 8600.79 90.03 o -2 2 1 768.93 671.29 15.30 o 0 2 1 3500.47 3642.86 45.06 o 2 2 1 63666.94 61531.21 589.86 o 4 2 1 4446.96 4440.61 53.17 o 6 2 1 1307.23 1180.63 22.64 o 8 2 1 335.46 312.26 35.94 o 10 2 1 37.03 11.86 9.55 o 12 2 1 237.08 230.27 33.98 o 14 2 1 1343.54 1270.94 34.16 o 16 2 1 283.05 268.49 24.16 o 18 2 1 5320.97 5496.37 84.96 o 20 2 1 67.12 101.08 30.01 o 22 2 1 185.47 189.06 47.86 o 24 2 1 201.44 206.80 40.25 o 26 2 1 83.32 82.71 47.77 o -27 3 1 385.73 403.15 54.97 o -25 3 1 2.98 -0.52 42.66 o -23 3 1 229.63 168.20 37.64 o -21 3 1 71.37 57.05 30.69 o -19 3 1 0.27 19.46 26.44 o -17 3 1 1422.03 1345.15 37.36 o -15 3 1 556.71 592.82 24.41 o -13 3 1 650.30 678.59 37.01 o -11 3 1 2210.95 2366.26 72.24 o -9 3 1 4587.89 4665.82 106.04 o -7 3 1 16143.48 16235.25 214.25 o -5 3 1 1265.98 1242.05 26.16 o -3 3 1 4851.07 4824.39 78.64 o -1 3 1 5572.85 5626.67 68.78 o 1 3 1 2621.97 2661.89 39.85 o 3 3 1 6390.48 6371.01 77.47 o 5 3 1 2307.32 2384.07 37.11 o 7 3 1 155.05 157.61 14.59 o 9 3 1 3821.89 3811.19 58.38 o 11 3 1 992.05 981.95 26.99 o 13 3 1 741.54 684.64 55.51 o 15 3 1 1425.37 1365.91 95.37 o 17 3 1 170.23 114.23 33.62 o 19 3 1 49.94 58.01 29.87 o 21 3 1 91.53 97.39 34.42 o 23 3 1 93.36 75.08 36.91 o 25 3 1 591.77 565.41 117.43 o -26 4 1 60.46 53.63 77.93 o -24 4 1 61.05 31.64 55.34 o -22 4 1 7.25 99.33 51.42 o -20 4 1 16.40 20.57 31.75 o -18 4 1 202.02 266.64 103.20 o -16 4 1 200.57 280.06 37.19 o -14 4 1 560.78 623.65 33.69 o -12 4 1 406.77 439.31 29.14 o -10 4 1 2402.22 2349.24 45.04 o -8 4 1 1862.65 1775.24 45.37 o -6 4 1 6234.65 6473.50 94.38 o -4 4 1 1128.40 1067.81 27.18 o -2 4 1 334.22 314.64 21.35 o 0 4 1 1908.00 1851.45 38.05 o 2 4 1 797.60 786.31 33.63 o 4 4 1 5978.27 6034.84 84.49 o 6 4 1 451.92 449.44 29.36 o 8 4 1 4862.46 5075.30 74.94 o 10 4 1 13.89 0.23 19.00 o 12 4 1 2256.13 2350.88 52.61 o 14 4 1 32.72 14.03 31.77 o 16 4 1 1377.46 1279.93 79.18 o 18 4 1 719.05 774.31 49.04 o 20 4 1 996.03 911.95 80.07 o 22 4 1 94.72 53.99 39.14 o 24 4 1 247.20 206.49 42.98 o -23 5 1 143.37 158.29 52.95 o -21 5 1 98.04 66.75 42.30 o -19 5 1 93.50 61.86 40.26 o -17 5 1 10.66 -46.26 46.26 o -15 5 1 203.88 225.46 34.31 o -13 5 1 119.49 102.32 42.52 o -11 5 1 406.07 422.70 29.39 o -9 5 1 1814.24 1803.72 85.58 o -7 5 1 1598.53 1598.74 43.39 o -5 5 1 3306.31 3317.65 54.46 o -3 5 1 91.12 125.95 19.57 o -1 5 1 207.17 194.34 22.40 o 1 5 1 129.11 108.53 20.60 o 3 5 1 18.86 38.21 33.63 o 5 5 1 5.51 -7.58 19.74 o 7 5 1 427.46 452.73 33.45 o 9 5 1 3208.98 3269.50 57.87 o 11 5 1 4848.36 4800.00 91.29 o 13 5 1 247.01 248.04 51.95 o 15 5 1 344.13 351.05 36.28 o 17 5 1 29.79 63.72 34.85 o 19 5 1 60.02 74.18 42.65 o 21 5 1 41.93 66.88 48.53 o 23 5 1 20.46 117.79 135.94 o -20 6 1 8.92 -45.94 45.94 o -18 6 1 161.30 190.94 95.72 o -16 6 1 281.00 295.60 43.14 o -14 6 1 45.99 25.39 42.52 o -12 6 1 114.63 88.06 56.58 o -10 6 1 39.37 13.65 32.03 o -8 6 1 1128.71 1051.72 54.45 o -6 6 1 261.77 251.34 30.45 o -4 6 1 1022.89 1008.30 38.18 o -2 6 1 1.78 -7.12 25.16 o 0 6 1 8.02 45.09 25.62 o 2 6 1 72.58 100.32 23.69 o 4 6 1 49.91 69.47 39.14 o 6 6 1 29.99 33.80 37.19 o 8 6 1 1533.42 1632.53 49.34 o 10 6 1 0.84 3.68 32.36 o 12 6 1 941.61 947.18 46.49 o 14 6 1 383.32 408.81 149.46 o 16 6 1 510.43 543.89 45.84 o 18 6 1 9.70 12.54 44.30 o 20 6 1 9.41 -52.36 60.32 o -17 7 1 218.31 202.88 55.00 o -15 7 1 90.62 91.13 54.73 o -13 7 1 36.17 60.46 43.88 o -11 7 1 611.83 725.56 112.81 o -9 7 1 0.35 -37.74 37.74 o -7 7 1 361.83 380.91 40.25 o -5 7 1 134.47 94.76 37.44 o -3 7 1 371.65 322.36 35.82 o -1 7 1 2.79 16.67 38.97 o 1 7 1 223.07 141.15 32.20 o 3 7 1 60.94 54.32 36.17 o 5 7 1 163.55 151.51 53.91 o 7 7 1 23.74 5.70 36.64 o 9 7 1 970.03 922.62 55.87 o 11 7 1 394.37 304.40 46.40 o 13 7 1 685.76 628.95 59.51 o 15 7 1 9.55 51.43 44.13 o -10 8 1 508.32 497.06 59.96 o -8 8 1 66.29 -44.53 60.09 o -6 8 1 413.04 358.93 51.78 o -4 8 1 542.73 529.39 53.09 o -2 8 1 75.38 108.48 39.62 o 0 8 1 138.76 33.87 41.58 o 2 8 1 336.39 319.07 49.66 o 4 8 1 624.80 582.15 59.25 o 6 8 1 520.78 457.43 61.09 o 8 8 1 18.21 -27.01 54.42 o -30 0 2 399.44 263.33 77.58 o -28 0 2 29.91 -60.85 60.85 o -26 0 2 425.26 255.50 61.21 o -24 0 2 333.15 249.81 43.41 o -22 0 2 5.93 28.11 42.35 o -20 0 2 23.94 46.26 31.67 o -18 0 2 497.66 445.88 32.74 o -16 0 2 2561.55 2595.23 66.90 o -14 0 2 23870.65 26018.52 423.46 o -12 0 2 3932.22 3811.89 73.66 o -10 0 2 876.35 943.72 33.09 o -8 0 2 1322.05 1298.15 30.25 o -6 0 2 7924.38 7699.94 115.30 o -4 0 2 6212.29 5857.69 72.95 o -2 0 2 609.18 627.72 12.10 o 0 0 2 5143.54 4871.27 58.36 o 2 0 2 105.05 135.22 7.12 o 4 0 2 4386.90 3915.80 59.78 o 6 0 2 1451.41 1578.56 28.47 o 8 0 2 1204.83 1403.48 31.32 o 10 0 2 3789.74 3915.80 89.67 o 12 0 2 1035.59 1135.88 36.30 o 14 0 2 30.78 28.11 21.71 o 16 0 2 505.07 456.20 38.08 o 18 0 2 656.52 630.57 41.99 o 20 0 2 10612.67 11123.24 201.41 o 22 0 2 2411.07 2445.42 82.56 o 24 0 2 411.53 295.00 61.56 o 26 0 2 53.55 35.59 99.64 o -29 1 2 90.48 109.70 51.54 o -25 1 2 286.69 267.85 35.47 o -23 1 2 285.02 379.54 32.39 o -21 1 2 63.63 50.82 22.32 o -19 1 2 1054.22 1073.34 53.02 o -17 1 2 2858.19 2880.10 46.12 o -15 1 2 1004.73 943.72 24.56 o -13 1 2 627.07 706.45 33.27 o -11 1 2 509.43 491.23 14.97 o -9 1 2 491.59 596.98 21.88 o -7 1 2 365.22 423.63 10.44 o -5 1 2 6348.81 6004.71 52.21 o -3 1 2 4719.29 4419.21 67.61 o -1 1 2 529.30 520.90 8.55 o 1 1 2 11759.59 10930.23 95.84 o 3 1 2 648.63 629.09 12.71 o 5 1 2 6832.19 6654.36 141.63 o 7 1 2 95.64 54.75 12.11 o 9 1 2 8.82 4.45 6.75 o 11 1 2 1009.16 1005.11 58.18 o 13 1 2 106.83 91.87 11.19 o 15 1 2 374.48 413.06 49.46 o 17 1 2 1317.68 1316.85 40.03 o 19 1 2 2103.38 2054.98 52.02 o 21 1 2 723.23 807.58 67.43 o 23 1 2 169.01 159.58 106.40 o 25 1 2 399.65 417.32 58.18 o 27 1 2 506.16 577.74 125.26 o -30 2 2 513.91 228.77 75.62 o -28 2 2 103.89 110.54 45.29 o -26 2 2 42.34 34.15 38.53 o -24 2 2 430.60 368.41 48.04 o -22 2 2 138.57 188.82 27.75 o -20 2 2 197.76 270.00 57.29 o -18 2 2 83.67 86.16 18.90 o -16 2 2 1185.36 1140.39 32.20 o -14 2 2 707.07 570.82 20.13 o -12 2 2 2775.72 2697.95 38.82 o -10 2 2 294.46 256.89 15.30 o -8 2 2 23287.32 23589.28 220.09 o -6 2 2 1418.40 1376.37 20.21 o -4 2 2 300.97 310.27 27.04 o -2 2 2 1078.18 1076.35 27.58 o 0 2 2 0.01 10.85 14.41 o 2 2 2 2065.08 2077.10 28.63 o 4 2 2 7625.98 7662.09 84.97 o 6 2 2 559.13 506.16 12.30 o 8 2 2 504.26 475.06 16.26 o 10 2 2 9.15 23.01 10.68 o 12 2 2 0.01 25.13 19.75 o 14 2 2 160.32 190.54 21.02 o 16 2 2 4168.70 3980.33 66.81 o 18 2 2 1923.62 2055.17 59.78 o 20 2 2 569.08 650.60 132.91 o 22 2 2 1721.62 1782.80 88.61 o 24 2 2 0.05 38.97 40.51 o 26 2 2 314.51 287.37 58.00 o -27 3 2 4.30 -50.28 50.28 o -25 3 2 216.17 220.44 46.34 o -23 3 2 536.33 451.23 94.12 o -21 3 2 209.75 143.16 35.76 o -19 3 2 441.84 417.45 29.79 o -17 3 2 1009.14 1018.10 36.28 o -15 3 2 463.70 416.56 23.42 o -13 3 2 478.07 431.59 18.29 o -11 3 2 767.06 747.46 21.78 o -9 3 2 2858.83 2979.34 41.52 o -7 3 2 93.90 91.56 12.44 o -5 3 2 76.36 77.11 11.64 o -3 3 2 18.23 16.46 11.20 o -1 3 2 203.60 207.57 26.51 o 1 3 2 4162.75 4428.06 56.11 o 3 3 2 1342.07 1319.54 34.70 o 5 3 2 10801.04 11439.27 130.61 o 7 3 2 5229.27 5164.49 69.54 o 9 3 2 557.47 605.89 21.72 o 11 3 2 0.83 34.61 22.95 o 13 3 2 2084.50 2035.69 47.46 o 15 3 2 561.51 551.53 35.52 o 17 3 2 140.96 166.07 30.29 o 19 3 2 108.23 105.37 36.81 o 21 3 2 515.16 514.92 50.18 o 23 3 2 85.54 133.89 48.73 o 25 3 2 86.01 95.03 70.99 o -26 4 2 25.38 12.46 47.68 o -24 4 2 267.75 277.40 65.12 o -22 4 2 1.01 11.24 29.61 o -20 4 2 8.56 -13.94 29.11 o -18 4 2 23.57 26.85 33.63 o -16 4 2 15.30 3.95 25.27 o -14 4 2 882.31 841.17 73.66 o -12 4 2 36.63 45.54 23.31 o -10 4 2 90.73 123.94 18.17 o -8 4 2 1426.07 1550.50 42.35 o -6 4 2 640.88 634.18 28.82 o -4 4 2 328.26 309.28 19.57 o -2 4 2 7607.32 7618.24 97.56 o 0 4 2 44.54 37.79 15.66 o 2 4 2 205.17 203.23 16.21 o 4 4 2 2151.15 2104.46 38.62 o 6 4 2 1027.43 920.17 26.87 o 8 4 2 10.97 3.09 19.39 o 10 4 2 2547.87 2569.10 53.31 o 12 4 2 496.83 517.87 32.36 o 14 4 2 4565.13 4459.54 80.34 o 16 4 2 35.20 56.44 32.32 o 18 4 2 619.70 640.11 41.29 o 20 4 2 780.32 684.09 47.88 o 22 4 2 119.05 193.97 44.71 o 24 4 2 11.89 -5.70 75.22 o -25 5 2 219.47 252.73 69.39 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