#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/67/2226711.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_2226711_Fobs loop_ _publ_author_name 'Oudahmane, Abdelghani' 'Avignant, Daniel' 'Zambon, Daniel' _publ_section_title ; Dipotassium dialuminium cyclooctaphosphate ; _journal_coeditor_code WM2355 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i49 _journal_page_last i50 _journal_volume 66 _journal_year 2010 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.315 _cell_angle_gamma 90.000 _cell_length_a 16.5980 _cell_length_b 12.2150 _cell_length_c 5.0705 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.5684 _[local]_cod_data_source_file wm2355Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K2Al2P8O24_0m in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.02 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 320.78 279.47 11.19 o 6 0 0 25345.11 22045.43 521.29 o 8 0 0 429.46 271.03 12.51 o 10 0 0 727.25 736.45 25.89 o 12 0 0 8640.38 7802.48 193.15 o 14 0 0 42.06 62.10 14.71 o 16 0 0 3128.41 2982.83 97.14 o 18 0 0 5848.04 5844.48 177.29 o 20 0 0 890.93 944.80 78.06 o 22 0 0 0.10 17.96 22.92 o 3 1 0 14717.32 12734.25 303.91 o 5 1 0 25533.22 22476.23 434.55 o 7 1 0 239.42 207.52 7.97 o 9 1 0 251.92 284.83 11.47 o 11 1 0 143.33 133.39 8.53 o 13 1 0 1576.08 1418.05 29.03 o 15 1 0 207.61 216.03 18.90 o 17 1 0 331.32 304.71 18.27 o 19 1 0 56.13 30.85 13.34 o 21 1 0 41.80 51.22 15.80 o 23 1 0 395.11 409.55 68.48 o 2 2 0 1.07 8.86 8.26 o 4 2 0 1173.52 1014.58 25.82 o 6 2 0 6245.58 5829.55 125.94 o 8 2 0 3449.36 3616.04 58.80 o 10 2 0 1757.08 1624.60 30.34 o 12 2 0 2724.29 2606.42 46.15 o 14 2 0 1239.72 1175.01 29.64 o 16 2 0 2750.76 2598.91 56.87 o 18 2 0 2205.77 2179.93 55.16 o 20 2 0 112.88 83.18 16.39 o 22 2 0 391.14 397.17 32.39 o 24 2 0 537.43 510.03 76.14 o 1 3 0 929.23 1109.96 36.70 o 3 3 0 3920.25 4466.20 96.08 o 5 3 0 1249.74 1349.30 30.64 o 7 3 0 2391.56 2497.68 82.26 o 9 3 0 12922.02 13159.09 218.91 o 11 3 0 5028.74 4618.69 75.81 o 13 3 0 4171.90 3929.68 70.55 o 15 3 0 572.75 603.53 22.98 o 17 3 0 81.78 75.10 13.34 o 19 3 0 176.09 188.03 19.21 o 21 3 0 1157.97 1193.49 41.62 o 23 3 0 137.83 209.96 58.57 o 25 3 0 217.34 215.37 62.63 o 0 4 0 138.17 97.68 7.97 o 2 4 0 15929.21 19840.64 420.38 o 4 4 0 15347.17 17934.50 401.87 o 6 4 0 5266.37 4573.56 108.50 o 8 4 0 6434.60 6837.19 246.43 o 10 4 0 551.47 560.06 17.50 o 12 4 0 12150.84 11438.38 188.92 o 14 4 0 2071.54 1823.58 45.77 o 16 4 0 2096.23 2057.04 51.33 o 18 4 0 505.43 557.44 24.35 o 20 4 0 280.32 257.67 21.05 o 22 4 0 184.32 174.26 28.70 o 24 4 0 1910.62 2235.20 157.24 o 26 4 0 20.73 37.40 51.81 o 1 5 0 3227.96 3671.70 65.58 o 3 5 0 9961.96 12349.68 241.00 o 5 5 0 77.35 57.68 7.03 o 7 5 0 8668.83 9103.16 203.20 o 9 5 0 1.69 -0.96 6.73 o 11 5 0 2914.20 2797.25 59.29 o 13 5 0 228.52 201.11 14.48 o 15 5 0 1199.83 1138.44 34.11 o 17 5 0 2444.23 2357.80 82.85 o 19 5 0 5153.39 5124.07 122.84 o 21 5 0 391.42 404.89 32.76 o 23 5 0 16.66 -24.78 45.51 o 25 5 0 6.84 43.70 51.81 o 0 6 0 1059.97 1707.51 47.71 o 2 6 0 78.17 148.80 9.10 o 4 6 0 1870.28 2243.49 46.93 o 6 6 0 126.34 164.96 10.19 o 8 6 0 1015.34 1018.94 25.15 o 10 6 0 1042.00 1015.98 26.23 o 12 6 0 124.67 129.80 15.42 o 14 6 0 1301.09 1198.40 41.13 o 16 6 0 1887.71 1957.85 70.18 o 18 6 0 1231.55 1186.82 40.95 o 20 6 0 515.67 459.70 34.40 o 22 6 0 12.32 2.37 24.59 o 24 6 0 109.66 133.36 56.32 o 26 6 0 210.48 211.31 61.73 o 1 7 0 745.26 980.49 22.64 o 3 7 0 9598.97 12795.73 234.54 o 5 7 0 1331.08 1656.84 38.00 o 7 7 0 1822.88 2024.77 59.50 o 9 7 0 1318.16 1274.59 30.62 o 11 7 0 0.11 -8.72 8.72 o 13 7 0 1043.26 1064.53 39.05 o 15 7 0 1871.54 1803.04 47.41 o 17 7 0 634.18 693.28 30.83 o 19 7 0 3190.72 3197.62 106.33 o 21 7 0 231.69 262.36 34.89 o 23 7 0 45.23 32.44 47.76 o 25 7 0 145.56 115.79 54.97 o 0 8 0 33716.21 42565.16 1019.09 o 2 8 0 5186.10 6886.67 129.77 o 4 8 0 1759.54 2197.18 47.33 o 6 8 0 1157.98 1257.18 33.82 o 8 8 0 5191.92 5308.03 134.56 o 10 8 0 75.21 105.75 13.23 o 12 8 0 875.07 825.37 56.77 o 14 8 0 282.67 297.36 20.48 o 16 8 0 1077.27 1016.79 37.40 o 18 8 0 2085.93 1967.64 64.05 o 20 8 0 243.15 300.55 58.29 o 22 8 0 73.48 45.15 26.24 o 24 8 0 1.02 -41.00 41.00 o 1 9 0 6742.50 8478.60 149.23 o 3 9 0 1486.01 1739.92 40.14 o 5 9 0 25525.69 29868.09 541.16 o 7 9 0 2199.47 2317.34 75.51 o 9 9 0 18.28 30.97 11.20 o 11 9 0 5.56 19.93 11.96 o 13 9 0 4312.77 4251.36 103.10 o 15 9 0 36.55 22.03 17.91 o 17 9 0 1069.75 1063.23 47.41 o 19 9 0 174.30 135.36 26.23 o 21 9 0 471.65 438.68 41.34 o 23 9 0 222.13 282.05 63.08 o 0 10 0 1514.05 1693.48 51.17 o 2 10 0 3233.03 3963.74 79.60 o 4 10 0 7420.39 8867.10 167.30 o 6 10 0 1140.78 1272.81 33.31 o 8 10 0 1544.40 1573.75 38.96 o 10 10 0 3507.26 3705.41 91.02 o 12 10 0 42.98 45.04 17.82 o 14 10 0 375.68 368.57 31.90 o 16 10 0 715.25 693.30 35.06 o 18 10 0 158.01 154.60 27.28 o 20 10 0 6.46 -24.87 24.87 o 22 10 0 546.50 443.80 70.29 o 1 11 0 1516.91 1811.12 46.92 o 3 11 0 255.18 377.35 25.07 o 5 11 0 5001.00 6157.26 129.88 o 7 11 0 1.17 9.21 9.72 o 9 11 0 1553.86 1737.85 63.62 o 11 11 0 151.59 159.62 21.67 o 13 11 0 1561.37 1676.33 67.47 o 15 11 0 128.78 136.20 26.35 o 17 11 0 33.74 29.81 26.63 o 19 11 0 146.04 143.69 32.26 o 21 11 0 821.10 767.74 86.96 o 23 11 0 9.91 13.52 48.66 o 0 12 0 2517.90 3061.64 123.76 o 2 12 0 0.44 -14.27 14.27 o 4 12 0 10.37 25.52 14.13 o 6 12 0 2722.87 3108.10 103.79 o 8 12 0 5779.99 6186.84 431.41 o 10 12 0 1223.68 1417.86 61.12 o 12 12 0 1641.48 1627.09 58.59 o 14 12 0 1666.73 1638.62 67.89 o 16 12 0 897.59 835.33 83.35 o 18 12 0 81.69 89.93 70.06 o 20 12 0 274.97 262.43 36.69 o 22 12 0 733.26 657.36 79.75 o 1 13 0 3864.79 4705.48 127.09 o 3 13 0 2259.71 2714.50 80.81 o 5 13 0 383.37 421.03 33.08 o 7 13 0 3768.03 4168.09 134.05 o 9 13 0 268.70 286.03 30.95 o 11 13 0 3926.61 4037.72 160.22 o 13 13 0 56.52 73.17 30.31 o 15 13 0 269.51 295.56 56.77 o 17 13 0 378.91 377.47 52.04 o 19 13 0 1550.72 1395.72 75.62 o 21 13 0 147.24 151.84 56.77 o 0 14 0 1729.59 2129.95 97.95 o 2 14 0 1209.92 1436.70 61.81 o 4 14 0 783.77 844.82 53.95 o 6 14 0 401.46 405.13 33.74 o 8 14 0 21.61 16.06 23.40 o 10 14 0 27.66 19.44 29.62 o 12 14 0 924.11 1015.60 63.57 o 14 14 0 2057.14 1898.19 132.91 o 16 14 0 747.25 719.99 82.00 o 18 14 0 80.69 103.30 32.34 o 20 14 0 192.73 128.86 57.22 o 1 15 0 156.77 226.05 38.21 o 3 15 0 515.67 651.47 51.75 o 5 15 0 661.71 809.57 56.53 o 7 15 0 430.67 572.04 49.01 o 9 15 0 46.36 91.17 33.41 o 11 15 0 40.57 35.80 31.35 o 13 15 0 197.76 198.24 54.52 o 15 15 0 373.51 306.83 63.08 o 17 15 0 1.15 51.68 31.06 o 0 16 0 2012.40 2244.66 145.98 o 2 16 0 1916.60 2232.12 103.38 o 4 16 0 22.55 -15.38 50.46 o 6 16 0 241.33 327.09 52.94 o 8 16 0 396.67 535.45 81.55 o 10 16 0 713.50 750.64 100.47 o 12 16 0 678.13 672.23 80.20 o 14 16 0 2223.14 2472.64 164.45 o 16 16 0 15.16 -6.47 29.42 o 1 17 0 114.44 109.48 35.96 o 3 17 0 2032.43 2217.01 103.05 o 5 17 0 2113.81 2292.17 105.58 o 7 17 0 108.72 131.45 35.83 o 9 17 0 18.77 16.67 45.96 o 11 17 0 56.23 60.82 48.21 o 13 17 0 1049.07 1016.00 95.97 o 15 17 0 22.30 46.41 49.56 o 0 18 0 2919.90 3208.85 191.94 o 2 18 0 718.08 726.75 118.05 o 4 18 0 1183.55 1218.98 135.17 o 6 18 0 93.12 86.78 34.86 o 8 18 0 1518.97 1690.48 126.16 o 10 18 0 488.62 462.27 70.29 o 12 18 0 748.17 722.24 84.25 o 1 19 0 179.77 235.75 41.32 o 3 19 0 507.85 503.81 49.37 o 5 19 0 102.48 140.75 45.51 o 7 19 0 332.92 295.11 64.88 o 9 19 0 465.27 487.95 71.64 o 0 20 0 1248.83 1285.88 104.08 o 2 20 0 101.13 61.27 88.53 o 4 20 0 67.42 73.44 52.26 o 6 20 0 21.08 63.08 52.71 o -26 0 1 214.63 309.19 49.30 o -24 0 1 109.51 82.87 40.55 o -22 0 1 171.51 188.33 37.19 o -20 0 1 310.97 338.10 52.94 o -18 0 1 396.33 403.77 33.08 o -16 0 1 55.69 78.84 15.58 o -14 0 1 2844.37 2615.34 76.31 o -12 0 1 1741.49 1547.13 54.43 o -10 0 1 26368.23 25572.03 769.37 o -8 0 1 19164.29 18365.73 474.34 o -6 0 1 1620.81 1249.63 38.30 o -4 0 1 17525.01 16089.30 748.82 o -2 0 1 26948.14 23453.16 1175.95 o 0 0 1 113.16 90.56 12.62 o 2 0 1 67.94 91.01 12.16 o 4 0 1 4390.96 4786.24 229.78 o 6 0 1 6433.83 5017.39 172.04 o 8 0 1 4441.77 4241.64 107.14 o 10 0 1 6.66 0.35 10.34 o 12 0 1 5044.94 4700.23 121.73 o 14 0 1 7871.64 7181.68 181.58 o 16 0 1 1220.39 1195.04 62.57 o 18 0 1 2189.03 1970.73 125.25 o 20 0 1 168.42 174.82 41.45 o 22 0 1 12.55 -24.33 34.24 o 24 0 1 5173.48 5064.68 274.39 o 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o -3 3 1 551.12 554.55 33.06 o -1 3 1 7635.52 7811.89 211.64 o 1 3 1 371.26 406.67 14.09 o 3 3 1 34088.15 37351.73 884.57 o 5 3 1 2820.82 3073.16 92.18 o 7 3 1 2482.07 2715.82 74.04 o 9 3 1 5302.63 5111.30 96.74 o 11 3 1 1774.84 1603.55 36.69 o 13 3 1 333.44 323.41 15.07 o 15 3 1 1223.27 1147.41 34.52 o 17 3 1 83.97 58.51 17.32 o 19 3 1 1532.53 1373.22 58.35 o 21 3 1 1927.33 1912.19 88.41 o 23 3 1 386.00 423.42 61.73 o 25 3 1 83.54 133.65 30.58 o -26 4 1 174.77 167.62 43.48 o -24 4 1 685.74 745.05 68.43 o -22 4 1 1330.46 1377.68 55.44 o -20 4 1 1082.29 1025.40 50.59 o -18 4 1 2467.13 2567.38 65.65 o -16 4 1 12306.32 11721.21 242.06 o -14 4 1 143.95 145.01 12.97 o -12 4 1 219.87 223.86 11.62 o -10 4 1 330.75 354.70 13.01 o -8 4 1 2289.92 2142.29 41.56 o -6 4 1 4.27 4.37 6.72 o -4 4 1 193.36 325.52 13.49 o -2 4 1 5756.30 6575.75 206.54 o 0 4 1 37485.08 42772.64 925.20 o 2 4 1 1581.48 1652.08 66.29 o 4 4 1 5609.88 6694.60 186.99 o 6 4 1 1206.27 1267.65 28.50 o 8 4 1 27.77 24.99 7.16 o 10 4 1 338.43 356.46 17.14 o 12 4 1 5229.10 4672.05 91.05 o 14 4 1 2129.72 2003.29 43.20 o 16 4 1 1606.46 1516.27 51.92 o 18 4 1 7498.49 7127.02 215.11 o 20 4 1 88.44 96.47 23.42 o 22 4 1 2022.36 2075.42 95.41 o 24 4 1 94.97 97.44 30.42 o -27 5 1 144.51 146.88 63.98 o -25 5 1 241.63 377.38 75.47 o -23 5 1 289.15 355.92 37.64 o -21 5 1 2834.36 2843.54 88.35 o -19 5 1 217.79 281.07 24.58 o -17 5 1 1200.85 1198.42 41.91 o -15 5 1 42.72 39.20 11.05 o -13 5 1 1960.34 1821.59 45.78 o -11 5 1 5674.15 5317.33 104.13 o -9 5 1 634.58 621.13 19.05 o -7 5 1 2587.12 2629.87 64.12 o -5 5 1 14498.72 14331.70 356.62 o -3 5 1 1762.08 2402.32 56.09 o -1 5 1 187.59 240.39 11.51 o 1 5 1 9321.43 11772.49 254.78 o 3 5 1 159.51 96.62 7.72 o 5 5 1 10642.98 12341.63 240.71 o 7 5 1 185.63 173.10 10.25 o 9 5 1 248.91 262.58 13.35 o 11 5 1 329.73 277.27 14.73 o 13 5 1 3516.61 3390.59 69.93 o 15 5 1 1090.67 1048.79 36.53 o 17 5 1 4937.03 4778.69 150.09 o 19 5 1 32.16 22.67 20.34 o 21 5 1 58.31 38.90 30.30 o 23 5 1 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24.76 o -13 7 1 9534.28 8624.57 179.58 o -11 7 1 7709.21 6999.38 147.07 o -9 7 1 2895.55 2742.46 69.60 o -7 7 1 3887.50 3820.94 109.06 o -5 7 1 3439.91 4071.71 129.32 o -3 7 1 5036.11 5503.28 115.37 o -1 7 1 4971.83 5800.58 118.19 o 1 7 1 964.85 1175.72 30.87 o 3 7 1 2869.78 3276.98 60.71 o 5 7 1 11595.87 13519.85 246.97 o 7 7 1 1504.75 1717.45 38.89 o 9 7 1 2154.11 2203.36 48.05 o 11 7 1 144.05 179.81 15.14 o 13 7 1 253.63 275.49 22.53 o 15 7 1 439.55 556.19 43.96 o 17 7 1 3678.50 3539.42 117.14 o 19 7 1 148.26 129.63 28.22 o 21 7 1 96.88 109.92 25.79 o 23 7 1 1083.73 1069.02 53.88 o 25 7 1 36.78 87.41 41.90 o -24 8 1 133.01 157.85 42.69 o -22 8 1 494.99 433.47 41.53 o -20 8 1 36.45 17.39 23.42 o -18 8 1 1519.78 1392.15 53.04 o -16 8 1 110.93 104.92 17.60 o -14 8 1 1250.84 1198.20 36.41 o -12 8 1 6.90 9.25 10.43 o -10 8 1 5545.84 5349.90 126.60 o -8 8 1 20480.15 20810.11 781.88 o -6 8 1 3283.69 3680.68 136.60 o -4 8 1 203.41 202.99 11.71 o -2 8 1 24.16 49.69 9.09 o 0 8 1 735.57 886.70 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