#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225399.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_2225399_Fobs loop_ _publ_author_name 'Oudahmane, Abdelghani' 'Mbarek, A\"icha' 'El-Ghozzi, Malika' 'Avignant, Daniel' _publ_section_title ; Aluminium cyclohexaphosphate ; _journal_coeditor_code WM2303 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i17 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.166 _cell_angle_gamma 90.000 _cell_length_a 6.0931 _cell_length_b 15.0676 _cell_length_c 8.2016 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file wm2303Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.10 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 7.69 8.59 4.13 o 3 0 0 18524.14 19169.03 181.22 o 4 0 0 7627.71 7894.17 95.79 o 5 0 0 2696.32 2604.50 53.97 o 6 0 0 5.79 -9.49 15.53 o 7 0 0 402.96 519.59 67.33 o 2 1 0 13083.94 13502.82 98.96 o 3 1 0 643.06 758.62 12.77 o 4 1 0 527.50 572.76 13.54 o 5 1 0 296.21 339.91 15.62 o 6 1 0 105.31 117.20 17.78 o 7 1 0 296.74 265.51 30.43 o 0 2 0 1733.56 1.60 2.07 o 1 2 0 17.63 15.06 2.09 o 2 2 0 996.79 1137.99 15.66 o 3 2 0 666.13 792.03 20.33 o 4 2 0 1793.79 1841.45 34.52 o 5 2 0 88.83 94.61 10.71 o 6 2 0 0.15 0.64 12.59 o 7 2 0 555.04 495.25 46.54 o 1 3 0 2417.02 2517.85 19.78 o 2 3 0 8223.76 8305.99 63.88 o 3 3 0 536.73 609.58 13.32 o 4 3 0 25.26 21.07 6.92 o 5 3 0 844.71 894.32 23.72 o 6 3 0 973.18 964.16 44.64 o 7 3 0 35.87 -2.86 25.22 o 0 4 0 18293.96 18299.70 231.61 o 1 4 0 900.30 949.90 9.85 o 2 4 0 354.59 383.64 8.18 o 3 4 0 3568.52 4002.90 42.37 o 4 4 0 289.98 300.97 13.85 o 5 4 0 408.13 411.38 23.84 o 6 4 0 1282.28 1170.33 101.58 o 7 4 0 234.87 233.22 35.20 o 1 5 0 1.63 6.99 2.53 o 2 5 0 193.11 261.76 7.87 o 3 5 0 216.18 260.61 10.12 o 4 5 0 304.23 307.23 11.34 o 5 5 0 985.45 890.64 32.74 o 6 5 0 56.90 69.50 30.43 o 7 5 0 44.75 43.26 35.73 o 0 6 0 6390.08 6664.52 97.69 o 1 6 0 1029.07 998.04 11.40 o 2 6 0 1.32 11.10 4.14 o 3 6 0 20.04 6.93 5.04 o 4 6 0 343.02 347.60 18.81 o 5 6 0 6.22 15.42 13.33 o 6 6 0 0.03 -1.96 16.78 o 7 6 0 2254.35 1981.68 127.59 o 1 7 0 360.46 256.71 6.34 o 2 7 0 60.33 59.64 5.40 o 3 7 0 720.86 698.43 14.89 o 4 7 0 241.21 273.18 19.44 o 5 7 0 201.34 197.39 25.51 o 6 7 0 6.70 -0.94 18.19 o 7 7 0 0.98 -7.53 19.95 o 0 8 0 7489.74 7462.72 201.99 o 1 8 0 752.47 730.91 10.60 o 2 8 0 1433.77 1470.15 20.51 o 3 8 0 81.31 93.99 7.33 o 4 8 0 964.41 908.38 21.30 o 5 8 0 185.45 182.86 25.24 o 6 8 0 1139.04 1212.71 101.29 o 1 9 0 2215.76 2067.88 29.81 o 2 9 0 4788.64 4773.52 46.97 o 3 9 0 1241.52 1276.78 20.77 o 4 9 0 10.78 5.13 7.96 o 5 9 0 40.87 38.99 21.79 o 6 9 0 471.07 481.05 40.95 o 0 10 0 5133.99 5102.08 161.16 o 1 10 0 5124.84 5063.09 68.48 o 2 10 0 1347.87 1323.03 19.55 o 3 10 0 5889.42 5803.03 55.85 o 4 10 0 90.84 105.00 11.51 o 5 10 0 254.46 243.46 27.71 o 6 10 0 1214.25 1286.94 62.52 o 1 11 0 1965.00 1924.39 63.52 o 2 11 0 84.87 99.17 8.61 o 3 11 0 388.03 429.77 15.43 o 4 11 0 1211.07 1169.09 32.06 o 5 11 0 27.95 20.39 16.53 o 6 11 0 165.92 204.99 37.79 o 0 12 0 0.62 9.23 22.38 o 1 12 0 107.97 144.63 23.49 o 2 12 0 692.09 658.58 18.08 o 3 12 0 15.08 13.91 7.07 o 4 12 0 2042.69 2019.57 47.20 o 5 12 0 474.89 447.53 42.89 o 6 12 0 138.60 199.92 40.63 o 1 13 0 207.00 216.03 26.69 o 2 13 0 39.46 56.20 16.43 o 3 13 0 1116.63 1138.66 25.25 o 4 13 0 1.00 -6.97 8.56 o 5 13 0 640.38 627.90 40.17 o 0 14 0 235.02 216.91 41.22 o 1 14 0 696.86 679.16 43.35 o 2 14 0 45.73 50.09 8.13 o 3 14 0 108.52 108.54 8.61 o 4 14 0 22.85 31.50 10.51 o 5 14 0 1326.70 1256.72 54.19 o 1 15 0 18.36 2.95 18.94 o 2 15 0 195.07 243.62 30.86 o 3 15 0 607.52 574.69 25.08 o 4 15 0 126.04 129.97 14.33 o 0 16 0 115.81 78.32 36.12 o 1 16 0 187.40 207.33 31.01 o 2 16 0 140.56 153.05 34.94 o 3 16 0 189.94 183.08 15.26 o 4 16 0 371.61 408.83 18.46 o 1 17 0 118.49 109.01 27.89 o 2 17 0 4.28 27.89 22.04 o 3 17 0 272.89 264.53 43.87 o 0 18 0 1039.95 1149.30 93.63 o 1 18 0 693.21 710.91 106.29 o 2 18 0 47.11 33.91 24.70 o 3 18 0 57.58 66.94 39.26 o 1 19 0 268.70 277.88 40.31 o -7 1 1 235.99 319.20 31.47 o -6 1 1 229.54 259.20 19.84 o -5 1 1 3059.57 3025.62 46.99 o -4 1 1 7569.46 7668.10 81.91 o -3 1 1 152.93 133.55 6.13 o -2 1 1 66.41 58.53 4.60 o -1 1 1 7011.46 6708.22 197.04 o 0 1 1 715.98 0.06 0.73 o 1 1 1 4563.99 4811.35 63.03 o 2 1 1 792.01 783.17 14.83 o 3 1 1 8.92 -3.89 5.02 o 4 1 1 783.95 829.87 22.19 o 5 1 1 1307.62 1230.91 39.33 o 6 1 1 91.25 95.61 17.39 o 7 1 1 607.32 486.81 65.95 o -7 2 1 699.93 650.42 50.03 o -6 2 1 7758.73 7674.75 110.82 o -5 2 1 11.24 18.44 8.66 o -4 2 1 506.07 535.00 16.24 o -3 2 1 1630.78 1719.19 22.07 o -2 2 1 2632.06 2664.64 26.69 o -1 2 1 8945.37 8823.68 71.68 o 0 2 1 12565.19 4409.55 106.00 o 1 2 1 285.12 290.92 8.63 o 2 2 1 3628.18 4129.26 39.61 o 3 2 1 471.27 477.23 18.86 o 4 2 1 1648.45 1702.24 30.59 o 5 2 1 1257.66 1202.58 39.01 o 6 2 1 143.04 133.69 22.29 o 7 2 1 582.03 555.98 49.06 o -7 3 1 1623.90 1434.37 86.47 o -6 3 1 310.19 317.68 23.99 o -5 3 1 79.61 80.27 9.14 o -4 3 1 2293.20 2375.73 34.52 o -3 3 1 961.26 1109.95 18.57 o -2 3 1 376.67 350.27 7.68 o -1 3 1 1819.72 1765.34 15.88 o 0 3 1 1011.74 988.83 10.59 o 1 3 1 341.87 307.29 7.06 o 2 3 1 279.69 155.86 7.24 o 3 3 1 1487.38 1628.04 26.90 o 4 3 1 736.04 680.68 43.31 o 5 3 1 1930.65 1962.40 57.98 o 6 3 1 1193.29 1147.26 49.52 o 7 3 1 335.36 361.03 59.97 o -7 4 1 113.85 115.33 43.68 o -6 4 1 0.90 10.40 12.44 o -5 4 1 760.28 751.93 24.88 o -4 4 1 56.81 46.83 6.91 o -3 4 1 2060.98 2266.98 28.88 o -2 4 1 1339.27 1374.03 16.21 o -1 4 1 209.69 201.10 4.96 o 0 4 1 5276.10 5341.48 40.45 o 1 4 1 9801.50 10217.44 75.40 o 2 4 1 15.72 20.28 5.01 o 3 4 1 4648.60 4934.43 66.74 o 4 4 1 2137.46 2212.22 39.83 o 5 4 1 4.41 8.61 7.64 o 6 4 1 2226.53 2291.34 86.19 o 7 4 1 839.93 773.08 61.34 o -7 5 1 64.84 72.85 26.50 o -6 5 1 1.94 3.02 16.99 o -5 5 1 1793.16 1710.37 44.90 o -4 5 1 398.33 432.53 14.31 o -3 5 1 4.76 8.44 4.26 o -2 5 1 0.82 9.15 3.52 o -1 5 1 262.82 309.75 6.15 o 0 5 1 2057.36 2120.64 17.38 o 1 5 1 629.85 686.25 10.33 o 2 5 1 77.25 119.99 6.79 o 3 5 1 1399.06 1419.59 36.05 o 4 5 1 3.47 -2.27 6.57 o 5 5 1 35.33 46.69 9.41 o 6 5 1 148.91 180.27 29.67 o 7 5 1 3.29 18.66 22.74 o -7 6 1 952.45 966.49 111.10 o -6 6 1 922.90 917.07 52.58 o -5 6 1 149.94 156.84 16.98 o -4 6 1 2703.15 2698.69 39.55 o -3 6 1 1520.57 1655.31 24.47 o -2 6 1 1365.53 1441.91 17.14 o -1 6 1 200.91 207.38 5.10 o 0 6 1 10281.41 10359.22 76.58 o 1 6 1 392.31 442.92 10.56 o 2 6 1 19.06 20.14 5.13 o 3 6 1 3075.02 3226.88 41.24 o 4 6 1 1921.86 1967.14 37.78 o 5 6 1 409.12 439.12 35.73 o 6 6 1 0.44 9.01 18.53 o 7 6 1 2291.69 2133.84 157.72 o -7 7 1 344.00 282.38 58.10 o -6 7 1 541.07 469.35 39.62 o -5 7 1 274.07 223.28 61.24 o -4 7 1 2702.34 2609.19 41.91 o -3 7 1 1989.08 2081.87 39.55 o -2 7 1 4441.06 4599.14 42.03 o -1 7 1 139.10 168.96 9.20 o 0 7 1 785.80 882.10 14.87 o 1 7 1 2564.08 2702.70 28.28 o 2 7 1 3602.85 3629.54 41.18 o 3 7 1 426.27 473.60 14.82 o 4 7 1 387.65 398.82 16.15 o 5 7 1 169.16 188.16 27.33 o 6 7 1 706.21 804.73 52.80 o -7 8 1 3342.09 3257.32 151.93 o -6 8 1 776.45 787.63 49.11 o -5 8 1 1043.77 1073.35 50.35 o -4 8 1 1985.42 1985.93 33.41 o -3 8 1 789.23 733.00 16.03 o -2 8 1 72.83 76.54 5.47 o -1 8 1 74.91 88.62 7.11 o 0 8 1 1165.57 1371.91 22.10 o 1 8 1 2601.24 2690.69 28.32 o 2 8 1 7.97 5.95 5.04 o 3 8 1 533.33 528.86 15.71 o 4 8 1 221.07 243.03 15.01 o 5 8 1 68.85 57.72 20.46 o 6 8 1 893.34 859.68 119.94 o -6 9 1 31.52 15.40 19.47 o -5 9 1 2270.41 2334.04 75.78 o -4 9 1 27.11 30.22 9.25 o -3 9 1 4.62 -1.58 5.25 o -2 9 1 2679.59 2622.04 29.42 o -1 9 1 3.42 3.34 5.14 o 0 9 1 4591.95 4693.49 56.11 o 1 9 1 28.78 37.97 4.40 o 2 9 1 3005.10 3048.61 36.60 o 3 9 1 1821.82 1808.52 29.30 o 4 9 1 214.52 230.54 14.89 o 5 9 1 12.21 6.14 24.14 o 6 9 1 508.88 584.87 74.10 o -6 10 1 666.49 586.55 43.30 o -5 10 1 0.48 -6.05 14.74 o -4 10 1 1723.75 1718.65 36.74 o -3 10 1 793.09 761.04 16.70 o -2 10 1 5677.22 5532.23 56.13 o -1 10 1 786.69 759.45 17.44 o 0 10 1 1077.59 1131.18 22.68 o 1 10 1 5645.59 5512.50 58.60 o 2 10 1 207.98 219.16 9.55 o 3 10 1 191.86 186.53 12.59 o 4 10 1 0.11 -3.80 8.83 o 5 10 1 157.60 148.31 25.13 o 6 10 1 1264.07 1223.12 63.13 o -6 11 1 0.12 11.61 17.63 o -5 11 1 449.79 479.94 44.85 o -4 11 1 1380.25 1302.86 31.68 o -3 11 1 1074.84 1119.28 23.40 o -2 11 1 148.85 126.31 10.48 o -1 11 1 929.57 930.24 22.51 o 0 11 1 779.06 825.88 48.58 o 1 11 1 129.56 135.58 9.48 o 2 11 1 1279.46 1263.22 24.68 o 3 11 1 129.41 119.64 11.20 o 4 11 1 41.53 47.07 13.22 o 5 11 1 75.78 140.60 45.64 o 6 11 1 18.97 5.85 28.46 o -6 12 1 29.48 12.07 19.70 o -5 12 1 1450.23 1429.71 57.57 o -4 12 1 807.03 835.96 28.07 o -3 12 1 44.63 37.17 7.24 o -2 12 1 214.25 217.41 20.65 o -1 12 1 132.67 137.87 11.11 o 0 12 1 457.49 445.09 80.19 o 1 12 1 1907.64 1810.06 66.25 o 2 12 1 13.18 13.12 6.01 o 3 12 1 391.34 377.23 18.31 o 4 12 1 4.22 -4.45 10.30 o 5 12 1 332.59 376.01 44.17 o -5 13 1 616.13 599.56 42.01 o -4 13 1 373.88 359.36 18.99 o -3 13 1 46.30 36.26 6.66 o -2 13 1 26.21 24.21 10.67 o -1 13 1 635.43 660.90 41.31 o 0 13 1 3466.04 3281.05 123.47 o 1 13 1 722.62 763.48 45.56 o 2 13 1 386.29 408.48 13.16 o 3 13 1 4758.22 4724.47 64.61 o 4 13 1 81.90 107.98 15.87 o 5 13 1 440.53 470.77 54.18 o -5 14 1 71.71 48.91 20.91 o -4 14 1 1119.57 1073.97 30.01 o -3 14 1 21.88 2.06 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53.98 o -3 18 1 19.04 25.13 35.92 o -2 18 1 62.35 26.70 35.53 o -1 18 1 106.02 127.00 44.56 o 0 18 1 251.44 282.86 54.77 o 1 18 1 64.46 96.18 38.08 o 2 18 1 1.12 -3.34 30.23 o -1 19 1 21.44 27.09 37.49 o 0 19 1 134.09 68.90 40.83 o 1 19 1 475.74 446.57 66.15 o -7 0 2 223.84 293.59 58.10 o -6 0 2 1454.81 1518.44 111.79 o -5 0 2 404.44 447.74 27.98 o -4 0 2 478.50 475.35 36.26 o -3 0 2 3208.09 3541.79 47.87 o -2 0 2 5543.47 5374.01 71.35 o -1 0 2 1141.95 1073.00 26.64 o 0 0 2 2734.72 2742.22 39.06 o 1 0 2 215.54 211.88 11.10 o 2 0 2 459.65 530.91 18.96 o 3 0 2 42.74 77.71 12.50 o 4 0 2 6957.03 6932.31 150.04 o 5 0 2 52.80 45.22 19.55 o 6 0 2 0.32 -14.83 17.28 o -7 1 2 576.84 592.60 30.70 o -6 1 2 158.56 126.69 16.32 o -5 1 2 467.01 439.34 21.58 o -4 1 2 8218.10 8234.25 78.89 o -3 1 2 561.68 629.40 11.40 o -2 1 2 851.26 1000.90 19.98 o -1 1 2 5632.42 5659.77 57.62 o 0 1 2 2384.38 2435.54 26.99 o 1 1 2 2711.26 2815.49 32.67 o 2 1 2 224.68 297.02 12.24 o 3 1 2 340.87 344.76 20.33 o 4 1 2 246.11 264.91 17.40 o 5 1 2 0.58 11.48 11.95 o 6 1 2 1091.31 1125.08 43.64 o 7 1 2 109.70 9.81 33.57 o -7 2 2 139.06 166.47 28.45 o -6 2 2 859.48 872.64 40.98 o -5 2 2 2246.14 2345.23 47.52 o -4 2 2 163.86 181.90 10.27 o -3 2 2 131.91 93.97 6.87 o -2 2 2 330.52 298.78 8.81 o -1 2 2 225.15 212.23 7.58 o 0 2 2 10445.94 10675.09 93.24 o 1 2 2 166.76 162.20 7.58 o 2 2 2 134.82 156.05 8.18 o 3 2 2 1129.86 1146.93 25.84 o 4 2 2 1683.73 1796.84 46.85 o 5 2 2 32.66 27.83 12.96 o 6 2 2 3.58 8.42 18.59 o 7 2 2 13.94 23.36 35.14 o -7 3 2 1.15 18.65 20.17 o -6 3 2 395.85 379.64 25.80 o -5 3 2 636.10 612.60 28.16 o -4 3 2 1245.39 1220.01 24.00 o -3 3 2 1352.39 1461.15 20.54 o -2 3 2 890.07 863.51 14.73 o -1 3 2 431.36 462.10 10.00 o 0 3 2 589.94 554.82 10.87 o 1 3 2 584.73 681.85 13.71 o 2 3 2 6306.03 6792.75 84.76 o 3 3 2 68.25 86.26 10.58 o 4 3 2 1.59 0.51 8.27 o 5 3 2 538.33 506.92 28.13 o 6 3 2 1533.85 1515.52 157.53 o 7 3 2 419.68 401.85 45.27 o -7 4 2 269.20 240.08 34.10 o -6 4 2 4327.64 4154.54 81.96 o -5 4 2 418.04 424.34 16.93 o -4 4 2 700.13 753.64 20.83 o -3 4 2 434.24 401.73 11.21 o -2 4 2 117.36 49.62 4.87 o -1 4 2 4601.00 4940.53 42.22 o 0 4 2 1480.21 1609.99 18.74 o 1 4 2 80.16 164.00 7.32 o 2 4 2 780.17 808.54 45.54 o 3 4 2 69.23 71.95 9.15 o 4 4 2 339.37 326.06 18.32 o 5 4 2 568.33 567.78 44.68 o 6 4 2 81.37 51.95 22.82 o -7 5 2 974.95 1042.19 62.14 o -6 5 2 136.03 136.03 21.24 o -5 5 2 360.12 407.17 17.98 o -4 5 2 7049.30 7075.89 76.45 o -3 5 2 12.30 8.23 4.71 o -2 5 2 590.17 578.44 11.87 o -1 5 2 3071.89 2779.82 25.50 o 0 5 2 310.40 474.39 8.59 o 1 5 2 4111.81 4226.43 44.83 o 2 5 2 2292.81 2499.73 36.20 o 3 5 2 29.63 16.20 8.37 o 4 5 2 153.31 150.81 13.34 o 5 5 2 3.04 13.97 17.35 o 6 5 2 216.68 157.16 30.21 o -7 6 2 554.28 503.78 45.58 o -6 6 2 52.37 83.69 22.81 o -5 6 2 551.78 578.55 21.04 o -4 6 2 458.84 467.40 17.13 o -3 6 2 1854.82 1790.39 26.44 o -2 6 2 9.51 24.54 4.46 o -1 6 2 1277.84 1419.20 17.81 o 0 6 2 79.32 39.71 4.20 o 1 6 2 2088.92 2377.11 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