#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015272.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_2015272_Fobs loop_ _publ_author_name 'Stahl, Kenny' 'Andersen, Jens E. T.' 'Christgau, Stephan' _publ_section_title ; Strontium diibuprofenate dihydrate, strontium malonate sesquihydrate, strontium diascorbate dihydrate and strontium 2-oxidobenzoate hydrate at 120K ; _journal_coeditor_code SK1898 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m144 _journal_page_last m149 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.755 _cell_angle_gamma 90.000 _cell_length_a 5.0993 _cell_length_b 22.8081 _cell_length_c 6.9811 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.6930 _[local]_cod_data_source_file sk1898IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' sal1f in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 14647.46 14392.25 358.02 o 4 0 0 1933.08 1900.88 51.42 o 6 0 0 430.62 493.02 39.99 o 1 1 0 13.97 1.78 3.29 o 2 1 0 315.12 323.77 11.93 o 3 1 0 2435.67 2276.95 62.46 o 4 1 0 358.87 378.06 14.68 o 5 1 0 3506.00 3537.35 55.69 o 6 1 0 3.85 -5.55 21.27 o 1 2 0 151.52 134.27 6.07 o 2 2 0 13401.34 13459.71 206.55 o 3 2 0 1165.27 1126.76 22.63 o 4 2 0 1279.87 1210.16 26.56 o 5 2 0 38.33 57.88 10.59 o 6 2 0 9.04 9.35 26.00 o 1 3 0 3881.11 3964.64 53.73 o 2 3 0 684.41 665.01 13.97 o 3 3 0 3086.65 3012.76 48.16 o 4 3 0 1532.66 1472.66 35.14 o 5 3 0 1765.43 1821.14 54.66 o 6 3 0 20.86 4.32 28.73 o 0 4 0 4979.18 4741.89 84.12 o 1 4 0 16524.71 17355.31 211.67 o 2 4 0 17462.99 17950.69 313.53 o 3 4 0 4636.08 4615.01 70.11 o 4 4 0 2136.93 2029.87 66.73 o 5 4 0 408.61 441.51 28.66 o 6 4 0 2.48 17.46 17.88 o 1 5 0 268.89 275.96 9.38 o 2 5 0 4630.53 4601.85 64.18 o 3 5 0 2390.68 2274.82 42.82 o 4 5 0 948.13 906.09 25.19 o 5 5 0 855.86 832.72 28.01 o 6 5 0 924.81 1067.80 39.87 o 0 6 0 3743.51 3581.01 66.06 o 1 6 0 13281.57 13457.30 165.35 o 2 6 0 5711.11 5794.90 74.51 o 3 6 0 2902.90 2671.72 44.73 o 4 6 0 1803.68 1698.42 38.31 o 5 6 0 51.31 82.23 16.37 o 6 6 0 99.70 174.12 22.65 o 1 7 0 676.58 659.10 12.56 o 2 7 0 2239.75 2136.12 30.78 o 3 7 0 965.31 894.31 21.93 o 4 7 0 1858.28 1799.60 40.23 o 5 7 0 655.32 709.52 30.20 o 6 7 0 2206.45 2198.81 58.94 o 0 8 0 1950.31 1870.46 38.54 o 1 8 0 25819.40 25436.63 310.33 o 2 8 0 24.26 18.94 4.51 o 3 8 0 2072.58 1891.60 34.93 o 4 8 0 361.81 335.13 17.60 o 5 8 0 432.78 450.05 29.38 o 6 8 0 88.80 140.49 42.38 o 1 9 0 1.30 -3.10 3.85 o 2 9 0 423.19 378.48 10.43 o 3 9 0 3.55 6.09 8.15 o 4 9 0 3276.86 3153.44 61.67 o 5 9 0 211.51 218.80 21.56 o 6 9 0 1645.05 1680.69 61.91 o 0 10 0 542.26 556.46 17.94 o 1 10 0 12553.57 12561.49 156.64 o 2 10 0 92.23 88.49 6.47 o 3 10 0 5292.69 5067.85 80.82 o 4 10 0 48.11 56.19 14.75 o 5 10 0 215.09 255.06 23.01 o 6 10 0 120.28 146.66 27.75 o 1 11 0 97.22 84.00 6.33 o 2 11 0 1304.66 1212.14 31.91 o 3 11 0 196.67 200.94 13.28 o 4 11 0 2654.34 2580.26 61.31 o 5 11 0 21.68 4.80 17.47 o 6 11 0 1636.30 1619.95 76.78 o 0 12 0 1799.71 1736.65 39.34 o 1 12 0 6968.79 6409.59 83.70 o 2 12 0 30.16 30.40 6.11 o 3 12 0 3873.60 3642.22 56.94 o 4 12 0 36.73 60.06 20.39 o 5 12 0 328.02 367.33 28.60 o 6 12 0 0.29 64.16 21.52 o 1 13 0 871.48 759.27 16.89 o 2 13 0 372.96 315.38 12.54 o 3 13 0 722.70 688.01 19.71 o 4 13 0 2564.65 2244.64 56.97 o 5 13 0 409.07 463.19 29.42 o 6 13 0 1252.25 1229.67 48.39 o 0 14 0 2184.31 2034.60 45.44 o 1 14 0 4500.38 4171.13 58.07 o 2 14 0 587.44 521.88 16.24 o 3 14 0 1134.10 1057.52 27.72 o 4 14 0 417.36 405.62 25.57 o 5 14 0 753.35 808.67 36.97 o 6 14 0 1.23 10.80 29.02 o 1 15 0 309.67 300.61 13.84 o 2 15 0 1094.07 1021.14 23.98 o 3 15 0 1134.30 1050.13 31.42 o 4 15 0 807.99 767.47 33.73 o 5 15 0 700.83 741.64 36.44 o 6 15 0 1144.95 897.51 80.56 o 0 16 0 2896.80 2589.28 56.48 o 1 16 0 2383.67 2245.56 50.53 o 2 16 0 1908.59 1717.06 33.20 o 3 16 0 2178.63 1928.73 45.78 o 4 16 0 524.80 474.86 28.76 o 5 16 0 467.63 469.56 32.14 o 1 17 0 6.85 10.00 7.61 o 2 17 0 561.92 484.44 19.56 o 3 17 0 1313.29 1179.91 35.17 o 4 17 0 87.97 139.38 26.73 o 5 17 0 1501.62 1460.95 51.36 o 0 18 0 1073.43 1059.23 32.28 o 1 18 0 704.19 685.47 19.70 o 2 18 0 2432.30 2302.95 46.16 o 3 18 0 1061.13 1055.74 40.36 o 4 18 0 218.73 218.57 25.33 o 5 18 0 128.32 137.89 25.81 o 1 19 0 302.58 299.28 15.35 o 2 19 0 24.38 27.18 11.87 o 3 19 0 704.61 709.13 29.09 o 4 19 0 180.02 150.28 24.43 o 5 19 0 1470.01 1380.17 52.79 o 0 20 0 4546.94 4562.75 108.19 o 1 20 0 249.39 240.49 14.06 o 2 20 0 3346.40 3012.20 57.53 o 3 20 0 160.76 181.66 19.86 o 4 20 0 680.81 683.90 37.06 o 5 20 0 10.02 15.83 30.07 o 1 21 0 20.81 13.00 12.08 o 2 21 0 281.91 270.66 18.61 o 3 21 0 556.19 533.05 31.73 o 4 21 0 0.24 -1.62 21.82 o 0 22 0 5847.28 5840.64 141.29 o 1 22 0 716.98 769.09 25.96 o 2 22 0 939.88 879.00 31.20 o 3 22 0 3.08 5.11 19.19 o 4 22 0 580.64 478.59 34.91 o 1 23 0 90.09 108.42 15.23 o 2 23 0 270.33 229.10 21.13 o 3 23 0 996.46 998.53 42.10 o 4 23 0 136.08 185.31 28.32 o 0 24 0 1674.52 1719.46 108.59 o 1 24 0 175.74 198.35 17.82 o 2 24 0 1745.50 1621.84 44.87 o 3 24 0 246.71 270.93 36.04 o 4 24 0 825.34 887.11 57.39 o 1 25 0 289.27 294.64 22.01 o 2 25 0 5.74 36.15 19.51 o 3 25 0 524.81 646.26 37.49 o 4 25 0 739.20 809.79 63.40 o 0 26 0 1272.02 1532.81 71.47 o 1 26 0 470.18 491.40 23.93 o 2 26 0 2573.85 2448.15 65.91 o 3 26 0 49.22 52.75 23.18 o 1 27 0 67.99 85.81 16.79 o 2 27 0 136.63 144.31 24.69 o 3 27 0 320.69 355.25 35.92 o 0 28 0 612.51 595.04 49.62 o 1 28 0 1105.66 1221.70 46.25 o 2 28 0 570.57 672.60 41.53 o 3 28 0 362.32 401.52 56.97 o 1 29 0 6.60 33.22 48.89 o 2 29 0 153.05 156.10 25.50 o 3 29 0 35.41 -24.99 45.98 o 0 30 0 1269.35 1341.36 126.36 o 1 30 0 1812.39 1754.24 82.28 o 2 30 0 174.18 202.03 54.44 o 1 31 0 13.32 20.09 48.52 o 1 32 0 908.03 1049.51 95.02 o -5 0 1 48.10 84.28 27.72 o -3 0 1 7170.47 6898.85 179.09 o -1 0 1 5628.55 6063.33 123.05 o 1 0 1 15967.26 17909.51 301.28 o 3 0 1 2747.55 2689.89 53.81 o 5 0 1 548.61 563.43 52.29 o -6 1 1 3883.21 4151.10 87.47 o -5 1 1 96.03 115.40 13.57 o -4 1 1 5950.27 5473.99 206.12 o -3 1 1 515.12 519.78 17.88 o -2 1 1 4034.02 3800.42 70.59 o -1 1 1 1448.24 1450.72 20.93 o 0 1 1 1554.79 2042.80 28.53 o 1 1 1 4176.12 4867.78 70.41 o 2 1 1 95.39 108.96 5.43 o 3 1 1 13.32 7.13 5.30 o 4 1 1 2829.09 2818.88 48.92 o 5 1 1 33.41 60.14 16.85 o 6 1 1 2223.13 2244.10 89.72 o -6 2 1 52.21 143.50 26.08 o -5 2 1 133.96 149.37 11.83 o -4 2 1 134.38 165.44 13.40 o -3 2 1 1200.99 1051.01 26.88 o -2 2 1 286.12 280.54 9.23 o -1 2 1 5524.52 5971.14 86.13 o 0 2 1 1086.61 1293.90 18.74 o 1 2 1 335.98 306.84 9.14 o 2 2 1 461.35 469.45 11.98 o 3 2 1 1360.75 1283.50 39.77 o 4 2 1 94.60 99.73 12.31 o 5 2 1 582.11 590.58 27.90 o 6 2 1 34.98 52.05 33.45 o -6 3 1 3360.71 3506.56 90.71 o -5 3 1 578.28 613.88 21.04 o -4 3 1 5507.17 5433.20 82.97 o -3 3 1 3052.05 2887.72 51.37 o -2 3 1 5722.61 5539.71 89.58 o -1 3 1 174.64 153.57 6.66 o 0 3 1 2598.63 2913.61 43.59 o 1 3 1 9954.34 11327.74 162.28 o 2 3 1 1727.70 1850.88 34.93 o 3 3 1 62.06 58.27 7.05 o 4 3 1 1826.25 1775.77 35.16 o 5 3 1 253.31 291.89 22.29 o 6 3 1 1347.70 1358.30 65.18 o -6 4 1 21.67 79.32 20.67 o -5 4 1 258.51 280.74 14.08 o -4 4 1 598.53 573.48 17.24 o -3 4 1 158.22 152.69 7.88 o -2 4 1 876.10 784.38 17.70 o -1 4 1 7159.57 7054.35 101.70 o 0 4 1 3892.84 4147.00 52.56 o 1 4 1 5373.98 5486.69 89.41 o 2 4 1 3265.33 3330.26 57.62 o 3 4 1 2443.09 2332.22 44.84 o 4 4 1 857.98 826.40 28.13 o 5 4 1 882.46 937.37 34.82 o 6 4 1 98.00 138.91 50.17 o -6 5 1 793.78 848.17 34.77 o -5 5 1 4230.80 4146.30 86.97 o -4 5 1 3831.03 3595.92 53.82 o -3 5 1 2811.12 2612.04 42.00 o -2 5 1 8078.02 7974.18 116.02 o -1 5 1 218.48 176.88 6.58 o 0 5 1 313.53 316.89 7.50 o 1 5 1 313.77 303.50 10.81 o 2 5 1 129.36 124.14 7.37 o 3 5 1 1336.42 1394.55 32.19 o 4 5 1 306.88 313.50 22.40 o 5 5 1 524.91 589.31 28.51 o 6 5 1 858.87 934.95 44.98 o -7 6 1 94.69 217.22 37.41 o -6 6 1 30.25 64.74 18.33 o -5 6 1 232.39 266.39 23.22 o -4 6 1 5.94 3.61 7.79 o -3 6 1 241.61 267.25 10.58 o -2 6 1 2853.90 2736.46 40.20 o -1 6 1 1421.05 1259.06 20.69 o 0 6 1 1446.15 1481.58 21.35 o 1 6 1 7578.33 7971.96 128.27 o 2 6 1 570.61 511.96 19.56 o 3 6 1 2683.14 2561.36 48.75 o 4 6 1 759.63 754.30 35.34 o 5 6 1 276.88 289.67 23.06 o 6 6 1 143.77 162.52 31.25 o -6 7 1 739.21 764.92 40.56 o -5 7 1 4312.55 4067.69 86.52 o -4 7 1 2377.22 2234.71 49.12 o -3 7 1 3582.09 3355.75 54.23 o -2 7 1 3254.43 3209.76 43.53 o -1 7 1 52.73 40.46 4.60 o 0 7 1 1219.75 1196.07 19.03 o 1 7 1 936.31 939.47 17.79 o 2 7 1 2.96 2.48 6.84 o 3 7 1 2370.55 2403.64 69.72 o 4 7 1 214.71 229.79 18.79 o 5 7 1 1794.35 1766.95 39.88 o 6 7 1 417.43 479.45 30.95 o -6 8 1 307.45 290.90 25.51 o -5 8 1 179.83 212.80 20.05 o -4 8 1 521.82 504.04 19.27 o -3 8 1 102.11 92.42 8.51 o -2 8 1 3102.32 2951.80 50.97 o -1 8 1 24.37 19.37 4.35 o 0 8 1 7255.66 7249.75 91.62 o 1 8 1 1716.11 1666.01 27.50 o 2 8 1 4810.90 4624.99 72.96 o 3 8 1 1046.49 959.45 36.24 o 4 8 1 774.71 802.51 27.23 o 5 8 1 5.51 15.20 19.26 o 6 8 1 463.47 509.29 31.93 o -6 9 1 37.03 50.64 19.73 o -5 9 1 2396.87 2336.45 58.46 o -4 9 1 345.70 360.64 20.51 o -3 9 1 5131.86 4846.42 70.12 o -2 9 1 46.69 54.01 6.04 o -1 9 1 3875.90 3682.87 53.26 o 0 9 1 1067.47 999.73 17.18 o 1 9 1 93.63 101.35 9.80 o 2 9 1 101.91 105.47 7.75 o 3 9 1 580.10 523.34 20.60 o 4 9 1 225.20 219.42 17.77 o 5 9 1 2161.21 2210.76 93.69 o 6 9 1 124.81 153.12 25.20 o -6 10 1 133.42 182.27 24.10 o -5 10 1 75.60 70.07 17.09 o -4 10 1 362.89 371.66 21.24 o -3 10 1 19.98 18.95 7.04 o -2 10 1 6080.14 5793.30 81.31 o -1 10 1 43.33 46.12 4.95 o 0 10 1 8811.64 8428.16 106.88 o 1 10 1 564.44 543.48 16.14 o 2 10 1 3405.79 3353.71 51.51 o 3 10 1 178.56 174.03 13.76 o 4 10 1 2228.06 2049.00 47.70 o 5 10 1 1.30 -0.22 17.42 o 6 10 1 113.40 209.60 27.03 o -6 11 1 13.45 24.27 20.37 o -5 11 1 2816.44 2714.22 66.18 o -4 11 1 66.13 65.66 14.64 o -3 11 1 3748.29 3505.88 53.77 o -2 11 1 350.22 353.61 12.31 o -1 11 1 11289.90 11266.30 153.37 o 0 11 1 2142.15 2070.57 31.13 o 1 11 1 6.54 4.66 5.94 o 2 11 1 129.29 117.81 9.16 o 3 11 1 670.18 636.58 21.66 o 4 11 1 0.28 6.75 13.77 o 5 11 1 1306.61 1224.17 43.82 o 6 11 1 2.59 64.16 42.94 o -6 12 1 129.87 123.09 23.76 o -5 12 1 3.45 -8.57 15.55 o -4 12 1 113.06 87.54 16.00 o -3 12 1 78.39 75.79 8.96 o -2 12 1 3358.18 3122.94 48.20 o -1 12 1 5.37 -3.41 4.67 o 0 12 1 7508.52 7037.69 91.35 o 1 12 1 553.59 550.06 15.29 o 2 12 1 4720.83 4538.12 67.64 o 3 12 1 147.58 148.66 13.88 o 4 12 1 2110.79 2002.46 98.11 o 5 12 1 3.41 1.04 18.69 o 6 12 1 74.54 188.69 49.78 o -6 13 1 376.30 378.69 30.42 o -5 13 1 1828.18 1721.76 50.95 o -4 13 1 1047.50 965.78 34.81 o -3 13 1 4287.42 4059.74 67.80 o -2 13 1 8.38 7.49 6.81 o -1 13 1 2441.61 2236.59 34.27 o 0 13 1 4.60 -4.66 5.27 o 1 13 1 61.14 72.30 8.50 o 2 13 1 56.81 50.96 8.99 o 3 13 1 278.24 291.77 16.79 o 4 13 1 130.43 159.76 21.26 o 5 13 1 1757.25 1701.43 53.66 o -6 14 1 81.99 79.43 32.13 o -5 14 1 5.43 2.94 17.98 o -4 14 1 107.11 117.75 18.06 o -3 14 1 919.81 820.53 28.16 o -2 14 1 705.34 629.73 15.67 o -1 14 1 994.57 861.80 20.23 o 0 14 1 4338.97 4251.58 59.16 o 1 14 1 1491.93 1285.76 26.32 o 2 14 1 5927.60 5684.76 91.40 o 3 14 1 1384.79 1244.65 31.83 o 4 14 1 687.30 701.11 42.84 o 5 14 1 55.43 35.34 21.12 o -6 15 1 510.40 572.39 35.84 o -5 15 1 2382.24 2302.53 62.98 o -4 15 1 878.73 867.92 35.13 o -3 15 1 4084.73 3929.24 74.71 o -2 15 1 1360.87 1229.58 30.22 o -1 15 1 1584.27 1481.71 27.83 o 0 15 1 175.95 200.97 10.08 o 1 15 1 1088.72 969.36 23.12 o 2 15 1 78.58 73.86 10.68 o 3 15 1 494.17 521.81 21.43 o 4 15 1 127.31 155.49 22.35 o 5 15 1 710.81 676.18 36.92 o -6 16 1 3.68 82.89 45.95 o -5 16 1 53.34 50.47 36.17 o -4 16 1 21.21 8.78 17.36 o -3 16 1 872.82 811.95 28.05 o -2 16 1 712.44 621.66 19.05 o -1 16 1 2192.23 1969.55 46.77 o 0 16 1 2706.20 2520.34 39.48 o 1 16 1 4871.27 4375.04 66.84 o 2 16 1 3530.21 3299.40 65.28 o 3 16 1 2312.52 2202.48 50.91 o 4 16 1 1128.21 977.85 39.43 o 5 16 1 334.97 328.77 29.96 o -5 17 1 1026.01 1015.98 42.98 o -4 17 1 1129.32 1154.20 45.77 o -3 17 1 1615.66 1521.53 39.71 o -2 17 1 2765.25 2582.89 45.13 o -1 17 1 576.36 574.07 16.41 o 0 17 1 136.93 139.96 9.99 o 1 17 1 216.63 229.95 13.32 o 2 17 1 31.14 32.13 12.12 o 3 17 1 335.58 325.79 21.71 o 4 17 1 576.36 579.52 32.49 o 5 17 1 222.81 219.62 34.04 o -5 18 1 2.14 6.53 33.08 o -4 18 1 4.95 -5.50 17.85 o -3 18 1 210.33 229.06 19.01 o -2 18 1 14.41 36.95 11.70 o -1 18 1 4324.40 4082.08 59.25 o 0 18 1 577.81 579.34 18.03 o 1 18 1 2986.81 2675.04 46.68 o 2 18 1 720.76 736.71 24.19 o 3 18 1 1334.85 1334.20 50.67 o 4 18 1 373.53 412.97 26.56 o 5 18 1 657.83 623.47 38.32 o -5 19 1 197.93 200.58 28.09 o -4 19 1 1648.50 1488.63 61.89 o -3 19 1 724.59 751.52 46.71 o -2 19 1 1810.87 1742.41 39.08 o -1 19 1 911.48 959.31 25.03 o 0 19 1 2758.41 2677.31 43.09 o 1 19 1 113.80 108.02 12.16 o 2 19 1 31.39 33.24 14.42 o 3 19 1 22.40 21.38 16.20 o 4 19 1 1179.14 1096.13 47.53 o 5 19 1 242.92 205.77 56.17 o -5 20 1 13.11 -15.15 22.09 o -4 20 1 8.65 7.82 20.77 o -3 20 1 752.57 762.92 30.41 o -2 20 1 1.95 13.98 11.86 o -1 20 1 6221.76 5910.79 88.52 o 0 20 1 58.72 73.64 9.54 o 1 20 1 4613.37 4144.01 91.74 o 2 20 1 21.26 49.08 15.53 o 3 20 1 2450.76 2296.93 76.93 o 4 20 1 2.94 -6.64 21.22 o -5 21 1 0.09 10.67 24.44 o -4 21 1 1903.28 1786.43 67.82 o -3 21 1 0.19 38.10 18.99 o -2 21 1 1463.05 1308.45 34.28 o -1 21 1 223.96 272.86 15.20 o 0 21 1 968.57 929.05 24.87 o 1 21 1 27.63 15.80 11.34 o 2 21 1 4.34 11.77 15.04 o 3 21 1 18.70 -5.50 19.51 o 4 21 1 1105.40 1077.59 46.02 o -4 22 1 0.10 -21.27 21.27 o -3 22 1 706.94 731.22 36.06 o -2 22 1 2.33 13.58 14.78 o -1 22 1 1035.43 1057.66 30.15 o 0 22 1 36.83 50.03 11.57 o 1 22 1 4264.09 4125.81 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