#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:53:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238572.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_2238572_Fobs loop_ _publ_author_name 'Ennajeh, Ines' 'Zid, Mohamed Faouzi' 'Driss, Ahmed' _publ_section_title ; Li~0.5~Al~0.5~Mg~2~(MoO~4~)~3~ ; _journal_coeditor_code WM2760 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i54 _journal_page_last i55 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.032 _cell_angle_beta 106.743 _cell_angle_gamma 101.824 _cell_length_a 6.8555 _cell_length_b 8.2910 _cell_length_c 9.5760 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.7837 _cod_data_source_file wm2760Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ines26 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.45 _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' 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 2178.50 2306.75 19.51 o 2 0 0 7332.64 7435.50 117.74 o 3 0 0 1594.17 1516.40 11.99 o 4 0 0 19983.17 20992.60 78.68 o 5 0 0 2508.26 2523.49 30.32 o 6 0 0 4388.55 4214.76 43.17 o 7 0 0 365.18 381.80 15.02 o 8 0 0 364.86 378.80 16.93 o -8 1 0 4013.54 4012.13 51.92 o -7 1 0 1.09 8.28 4.27 o -6 1 0 338.95 323.30 11.99 o -5 1 0 37.01 49.67 4.29 o -4 1 0 2981.85 3004.12 28.23 o -3 1 0 40.01 138.77 3.75 o -2 1 0 7856.27 7943.37 127.51 o -1 1 0 1059.47 1029.60 5.90 o 0 1 0 365.86 380.37 3.10 o 1 1 0 10420.36 10514.51 86.27 o 2 1 0 10889.98 10796.04 180.12 o 3 1 0 19536.24 21199.23 241.58 o 4 1 0 144.94 142.49 7.13 o 5 1 0 1299.36 1318.60 22.40 o 6 1 0 933.56 867.69 20.37 o 7 1 0 13852.73 13766.89 90.38 o -8 2 0 222.20 242.21 13.43 o -7 2 0 5997.96 5803.00 55.96 o -6 2 0 4002.21 3896.98 40.86 o -5 2 0 6408.84 6531.44 48.53 o -4 2 0 2575.14 2635.80 26.69 o -3 2 0 4519.16 4417.75 98.79 o -2 2 0 839.65 748.42 24.45 o -1 2 0 33832.38 32154.04 640.33 o 0 2 0 55.48 91.49 4.70 o 1 2 0 3890.49 3831.72 60.67 o 2 2 0 1258.96 1217.16 10.79 o 3 2 0 5492.81 5338.19 57.15 o 4 2 0 1777.28 1785.33 24.27 o 5 2 0 4816.21 4735.91 44.88 o 6 2 0 50.73 80.72 5.69 o 7 2 0 20.05 21.51 2.58 o -8 3 0 1049.89 1047.42 26.62 o -7 3 0 13.81 27.96 2.61 o -6 3 0 409.07 390.52 13.43 o -5 3 0 1716.69 1636.28 23.80 o -4 3 0 17923.97 18736.54 76.04 o -3 3 0 2897.18 3003.29 128.43 o -2 3 0 1489.36 1446.04 19.70 o -1 3 0 110.28 116.90 3.15 o 0 3 0 15997.85 16043.96 176.25 o 1 3 0 3452.09 3153.09 21.39 o 2 3 0 10628.80 10732.63 105.60 o 3 3 0 539.00 589.06 9.34 o 4 3 0 3509.69 3549.00 35.90 o 5 3 0 316.64 351.37 12.98 o 6 3 0 5291.38 4933.89 51.69 o 7 3 0 108.95 110.11 7.73 o -8 4 0 3239.56 3354.00 47.95 o -7 4 0 171.17 176.37 10.57 o -6 4 0 2046.44 2113.82 31.11 o -5 4 0 742.62 712.49 16.25 o -4 4 0 455.59 486.93 12.76 o -3 4 0 2991.76 2954.82 19.35 o -2 4 0 17273.93 18177.36 307.05 o -1 4 0 3392.48 3115.05 17.84 o 0 4 0 114.75 132.72 3.99 o 1 4 0 60.73 92.33 3.59 o 2 4 0 3250.93 3274.33 42.67 o 3 4 0 18875.85 19034.06 389.91 o 4 4 0 1544.75 1576.15 26.33 o 5 4 0 531.85 509.26 16.16 o 6 4 0 47.43 40.76 3.57 o -8 5 0 176.46 189.65 12.29 o -7 5 0 1405.67 1500.88 29.50 o -6 5 0 643.98 583.35 17.09 o -5 5 0 10883.13 10711.89 66.75 o -4 5 0 316.06 307.73 10.79 o -3 5 0 1540.45 1500.70 15.04 o -2 5 0 557.31 532.54 8.66 o -1 5 0 12254.29 11590.21 213.79 o 0 5 0 1313.26 1267.29 37.24 o 1 5 0 7822.75 7558.41 34.42 o 2 5 0 2465.72 2399.66 21.16 o 3 5 0 1263.34 1252.71 21.21 o 4 5 0 24.81 48.01 3.14 o 5 5 0 6500.49 6645.42 63.82 o 6 5 0 487.87 488.04 17.82 o -7 6 0 3346.04 3458.24 46.70 o -6 6 0 1.71 -2.40 4.27 o -5 6 0 149.50 146.55 8.32 o -4 6 0 5541.22 5774.81 49.07 o -3 6 0 19529.97 19733.97 409.61 o -2 6 0 4298.51 4229.17 32.97 o -1 6 0 18.71 29.92 1.86 o 0 6 0 1662.78 1630.14 30.00 o 1 6 0 3227.46 3139.38 24.48 o 2 6 0 10233.29 9960.82 78.43 o 3 6 0 46.32 39.98 2.45 o 4 6 0 439.27 441.21 17.43 o 5 6 0 302.86 312.58 15.98 o -7 7 0 22.68 36.83 3.60 o -6 7 0 3031.75 3001.37 41.96 o -5 7 0 14.08 16.09 2.02 o -4 7 0 1427.89 1479.28 26.93 o -3 7 0 953.76 957.85 14.49 o -2 7 0 4773.72 4633.11 31.16 o -1 7 0 2751.91 2717.81 23.41 o 0 7 0 10497.96 10085.16 135.94 o 1 7 0 228.51 233.85 7.76 o 2 7 0 1136.24 1123.36 17.24 o 3 7 0 1540.70 1505.45 22.18 o 4 7 0 7380.56 7631.69 77.47 o -6 8 0 9.83 13.18 2.15 o -5 8 0 3860.86 3804.67 46.97 o -4 8 0 666.28 687.45 13.87 o -3 8 0 1094.90 1128.74 17.02 o -2 8 0 514.03 532.99 11.60 o -1 8 0 489.25 481.20 10.98 o 0 8 0 242.46 257.27 9.95 o 1 8 0 6062.34 5880.40 48.41 o 2 8 0 254.41 318.10 10.42 o 3 8 0 606.19 576.15 14.88 o -5 9 0 174.98 143.64 11.17 o -4 9 0 72.38 71.43 3.76 o -3 9 0 2447.25 2440.89 74.28 o -2 9 0 2155.19 2147.76 24.91 o -1 9 0 447.02 443.52 26.29 o 0 9 0 0.01 12.04 4.47 o 1 9 0 322.27 305.14 12.50 o 2 9 0 1732.04 1704.95 51.04 o -4 10 0 2919.63 2981.12 139.88 o -3 10 0 590.72 656.43 15.33 o -2 10 0 672.22 693.22 32.83 o -1 10 0 491.76 474.50 13.06 o 0 10 0 7218.82 7258.47 51.73 o 0 -10 1 36.41 57.67 3.31 o 1 -10 1 2890.89 2857.78 50.59 o 2 -10 1 58.60 64.04 3.46 o 3 -10 1 182.08 200.99 8.73 o 4 -10 1 730.54 743.92 17.08 o -2 -9 1 1962.64 2065.96 27.50 o -1 -9 1 47.45 48.97 2.67 o 0 -9 1 31.89 37.63 2.36 o 1 -9 1 1203.62 1197.26 18.86 o 2 -9 1 1269.76 1223.97 19.21 o 3 -9 1 205.83 225.30 10.18 o 4 -9 1 1450.82 1486.34 39.32 o 5 -9 1 1191.26 1114.67 27.42 o -3 -8 1 941.38 917.78 18.52 o -2 -8 1 49.93 54.39 5.50 o -1 -8 1 54.87 50.64 2.52 o 0 -8 1 3509.49 3425.24 31.59 o 1 -8 1 353.58 365.79 9.75 o 2 -8 1 87.63 151.65 6.76 o 3 -8 1 128.70 145.38 6.87 o 4 -8 1 261.00 272.08 9.14 o 5 -8 1 2510.67 2441.62 38.90 o 6 -8 1 199.96 222.18 12.64 o -4 -7 1 27.44 32.75 3.40 o -3 -7 1 3040.60 3027.31 63.46 o -2 -7 1 661.37 714.22 13.92 o -1 -7 1 319.26 320.72 8.84 o 0 -7 1 3914.29 3845.26 28.65 o 1 -7 1 5153.63 5006.16 32.11 o 2 -7 1 4.27 30.69 1.74 o 3 -7 1 4942.25 4908.87 165.56 o 4 -7 1 925.78 989.95 22.12 o 5 -7 1 290.84 289.39 12.65 o 6 -7 1 71.44 95.56 6.84 o 7 -7 1 3619.11 3685.89 51.32 o -5 -6 1 449.62 479.20 19.09 o -4 -6 1 1515.78 1539.82 31.72 o -3 -6 1 139.92 146.76 6.63 o -2 -6 1 392.35 395.41 9.66 o -1 -6 1 2921.77 2826.29 23.30 o 0 -6 1 49.31 51.04 2.90 o 1 -6 1 7365.33 7155.54 146.93 o 2 -6 1 11.89 14.42 2.48 o 3 -6 1 60.73 65.55 3.39 o 4 -6 1 3560.36 3765.14 40.39 o 5 -6 1 257.21 254.64 11.43 o 6 -6 1 241.00 239.10 12.27 o 7 -6 1 1649.60 1662.08 33.51 o -6 -5 1 23.28 35.37 2.90 o -5 -5 1 107.82 95.99 7.00 o -4 -5 1 5171.73 5385.16 54.09 o -3 -5 1 270.75 285.79 17.43 o -2 -5 1 2695.55 2682.20 22.57 o -1 -5 1 5843.49 5634.16 93.84 o 0 -5 1 6831.44 6546.08 68.98 o 1 -5 1 1786.87 1763.66 24.79 o 2 -5 1 6435.80 6669.20 281.17 o 3 -5 1 3825.07 3754.16 24.31 o 4 -5 1 226.86 234.14 9.82 o 5 -5 1 27.88 33.99 2.49 o 6 -5 1 4305.14 4132.64 46.31 o 7 -5 1 50.76 83.71 7.22 o -6 -4 1 641.89 614.70 18.55 o -5 -4 1 1382.05 1389.33 26.33 o -4 -4 1 1185.15 1284.49 23.58 o -3 -4 1 1829.20 1891.17 36.59 o -2 -4 1 575.31 581.00 9.67 o -1 -4 1 1624.70 1607.48 20.26 o 0 -4 1 3423.44 3120.46 36.61 o 1 -4 1 42.34 63.63 6.23 o 2 -4 1 0.11 12.67 0.83 o 3 -4 1 11373.88 11188.76 85.18 o 4 -4 1 259.42 256.75 9.58 o 5 -4 1 955.40 916.52 19.00 o 6 -4 1 1752.18 1667.21 28.57 o 7 -4 1 2950.26 2946.11 41.63 o 8 -4 1 490.58 493.22 19.01 o -7 -3 1 3.69 7.25 4.35 o -6 -3 1 214.38 212.17 10.67 o -5 -3 1 2917.94 2982.50 36.01 o -4 -3 1 388.17 409.32 12.30 o -3 -3 1 1230.32 1281.87 13.45 o -2 -3 1 3096.66 2979.26 32.82 o -1 -3 1 2454.87 2389.01 17.06 o 0 -3 1 1735.65 1585.26 25.22 o 1 -3 1 2695.52 2872.50 32.34 o 2 -3 1 1317.43 1152.97 17.17 o 3 -3 1 1203.16 1199.72 47.97 o 4 -3 1 883.67 927.89 17.28 o 5 -3 1 1459.15 1349.59 22.49 o 6 -3 1 897.50 924.70 20.85 o 7 -3 1 529.60 506.93 17.39 o 8 -3 1 1.70 8.12 5.55 o -7 -2 1 478.12 461.90 17.07 o -6 -2 1 10.47 18.57 1.99 o -5 -2 1 2932.25 2963.89 34.05 o -4 -2 1 4118.90 4120.23 35.27 o -3 -2 1 25.16 43.57 2.24 o -2 -2 1 10.49 25.49 1.48 o -1 -2 1 16667.28 16615.95 344.25 o 0 -2 1 1812.64 1765.78 10.07 o 1 -2 1 677.15 628.28 6.19 o 2 -2 1 15470.35 16300.88 208.60 o 3 -2 1 1017.48 999.99 41.85 o 4 -2 1 45.47 51.18 3.64 o 5 -2 1 1796.18 1807.49 26.50 o 6 -2 1 2455.68 2368.95 33.08 o 7 -2 1 597.59 592.51 18.81 o 8 -2 1 1255.47 1275.47 30.42 o -8 -1 1 246.37 245.73 13.08 o -7 -1 1 0.38 40.34 2.86 o -6 -1 1 1092.01 1016.78 20.74 o -5 -1 1 12.63 21.40 1.93 o -4 -1 1 2469.51 2489.09 26.06 o -3 -1 1 1830.30 1828.75 33.35 o -2 -1 1 584.26 530.16 6.99 o -1 -1 1 4574.49 4666.78 14.50 o 0 -1 1 129.35 239.66 2.95 o 1 -1 1 391.34 414.97 11.72 o 2 -1 1 7037.96 7032.14 41.78 o 3 -1 1 5667.62 5709.53 138.29 o 4 -1 1 343.92 331.18 10.01 o 5 -1 1 1582.71 1642.41 25.30 o 6 -1 1 2779.27 2602.24 34.80 o 7 -1 1 384.93 394.61 14.98 o 8 -1 1 6.23 10.13 6.51 o -8 0 1 935.25 917.53 24.86 o -7 0 1 284.56 267.89 12.23 o -6 0 1 3760.27 3529.65 38.38 o -5 0 1 3720.36 3773.58 35.98 o -4 0 1 190.53 270.99 8.25 o -3 0 1 102.02 182.52 4.08 o -2 0 1 32742.05 32712.00 263.30 o -1 0 1 1.61 26.25 2.62 o 0 0 1 820.86 820.26 4.35 o 1 0 1 10325.83 10647.32 280.50 o 2 0 1 1312.70 1139.00 39.10 o 3 0 1 460.65 511.02 7.54 o 4 0 1 2245.40 2191.39 26.03 o 5 0 1 1271.86 1290.55 23.01 o 6 0 1 288.24 335.81 12.94 o 7 0 1 766.60 803.39 22.02 o -8 1 1 246.54 253.81 13.12 o -7 1 1 120.73 114.50 8.10 o -6 1 1 1496.34 1435.92 24.21 o -5 1 1 2255.78 2298.91 27.72 o -4 1 1 4.03 61.10 4.52 o -3 1 1 22.21 23.98 1.20 o -2 1 1 22699.53 23502.79 281.44 o -1 1 1 325.62 341.75 3.51 o 0 1 1 1287.74 1196.30 6.33 o 1 1 1 13378.15 14024.06 117.82 o 2 1 1 7716.49 7924.59 82.72 o 3 1 1 554.00 551.47 9.11 o 4 1 1 496.13 507.86 13.21 o 5 1 1 6636.09 6818.22 54.37 o 6 1 1 56.25 85.73 6.39 o 7 1 1 81.09 73.69 6.91 o -8 2 1 385.67 377.77 16.04 o -7 2 1 2315.70 2255.80 33.87 o -6 2 1 1748.46 1679.13 26.10 o -5 2 1 242.32 256.58 9.66 o -4 2 1 5.46 20.39 1.75 o -3 2 1 2160.71 2042.85 48.02 o -2 2 1 339.41 289.28 4.65 o -1 2 1 954.18 920.35 7.01 o 0 2 1 6043.17 6186.74 76.68 o 1 2 1 50.01 68.80 17.09 o 2 2 1 1882.08 1811.61 24.64 o 3 2 1 382.01 392.97 14.46 o 4 2 1 542.56 526.22 14.41 o 5 2 1 5689.38 5616.03 51.12 o 6 2 1 104.79 100.82 7.98 o 7 2 1 171.95 173.16 11.68 o -8 3 1 0.07 32.80 2.74 o -7 3 1 139.39 123.30 8.93 o -6 3 1 9652.01 9384.91 62.92 o -5 3 1 50.99 54.00 3.86 o -4 3 1 1704.31 1677.66 21.52 o -3 3 1 7680.30 7490.61 215.22 o -2 3 1 606.79 375.38 6.95 o -1 3 1 4.41 48.91 2.12 o 0 3 1 7356.00 6832.94 143.04 o 1 3 1 4707.80 4535.54 24.05 o 2 3 1 359.28 335.30 15.69 o 3 3 1 861.23 897.43 18.16 o 4 3 1 2356.05 2387.34 31.42 o 5 3 1 34.29 48.31 3.49 o 6 3 1 35.12 41.24 2.96 o -8 4 1 868.72 918.13 24.62 o -7 4 1 722.79 738.26 20.35 o -6 4 1 172.69 184.87 9.26 o -5 4 1 1602.71 1481.06 23.08 o -4 4 1 3338.72 3385.99 32.35 o -3 4 1 2943.51 2913.31 19.04 o -2 4 1 2119.44 2145.36 54.23 o -1 4 1 1024.12 952.66 9.92 o 0 4 1 83.88 93.31 11.53 o 1 4 1 7617.07 7510.65 97.83 o 2 4 1 237.55 301.00 6.80 o 3 4 1 274.48 279.61 23.70 o 4 4 1 4030.06 4105.44 43.22 o 5 4 1 227.91 253.23 12.60 o 6 4 1 1.48 7.99 4.04 o -8 5 1 74.38 87.09 7.23 o -7 5 1 4353.20 4459.19 50.29 o -6 5 1 11.80 12.46 4.19 o -5 5 1 448.89 453.66 13.55 o -4 5 1 2671.11 2770.39 31.48 o -3 5 1 1450.81 1395.01 14.34 o -2 5 1 731.68 722.72 38.75 o -1 5 1 4187.50 4003.41 48.11 o 0 5 1 3123.98 3055.44 20.64 o 1 5 1 476.88 510.94 15.23 o 2 5 1 33.55 56.33 2.66 o 3 5 1 2011.14 2066.72 51.02 o 4 5 1 225.38 213.64 11.63 o 5 5 1 379.76 423.11 16.33 o -7 6 1 626.22 631.13 19.92 o -6 6 1 2807.59 2695.93 37.55 o -5 6 1 1084.13 1041.21 21.76 o -4 6 1 4883.05 4966.32 45.16 o -3 6 1 2216.84 2230.95 20.36 o -2 6 1 1368.53 1291.12 16.19 o -1 6 1 3.37 9.60 0.94 o 0 6 1 8788.71 8329.57 38.50 o 1 6 1 107.28 148.71 8.32 o 2 6 1 266.69 285.73 8.16 o 3 6 1 2686.64 2583.15 26.25 o 4 6 1 509.19 545.34 19.03 o 5 6 1 6.95 27.40 3.03 o -7 7 1 10.87 16.06 2.72 o -6 7 1 103.97 102.26 6.92 o -5 7 1 3004.76 2955.77 38.79 o -4 7 1 105.19 137.22 8.60 o -3 7 1 2218.60 2262.68 48.78 o -2 7 1 1372.39 1316.70 16.37 o -1 7 1 45.18 52.37 2.94 o 0 7 1 930.24 913.92 13.97 o 1 7 1 916.37 918.97 18.58 o 2 7 1 1538.96 1509.63 45.84 o 3 7 1 1110.42 1102.86 45.25 o 4 7 1 657.63 600.80 22.77 o -6 8 1 5.60 11.99 4.08 o -5 8 1 2919.72 2888.39 40.56 o -4 8 1 2788.96 2857.95 34.26 o -3 8 1 418.00 429.03 10.54 o -2 8 1 775.13 784.15 17.72 o -1 8 1 4310.17 4096.57 34.21 o 0 8 1 2.95 -4.45 4.45 o 1 8 1 150.13 170.72 15.85 o 2 8 1 4144.16 4152.79 66.17 o 3 8 1 177.47 165.77 7.64 o -6 9 1 84.43 97.05 7.77 o -5 9 1 418.80 441.41 17.65 o -4 9 1 2224.09 2244.65 87.00 o -3 9 1 44.43 53.32 2.50 o -2 9 1 45.53 46.81 2.63 o -1 9 1 321.63 312.88 9.87 o 0 9 1 1133.33 1143.55 18.92 o 1 9 1 138.67 132.70 6.25 o 2 9 1 1940.66 1893.56 26.57 o -4 10 1 132.08 120.90 8.36 o -3 10 1 17.87 27.29 2.02 o -2 10 1 2723.97 2754.44 31.20 o -1 10 1 0.19 -3.21 5.36 o 0 10 1 2.79 12.09 3.11 o -1 -10 2 1604.82 1597.99 46.80 o 0 -10 2 507.95 526.24 14.43 o 1 -10 2 99.45 93.97 5.24 o 2 -10 2 100.10 95.01 5.16 o 3 -10 2 50.24 59.82 2.70 o 4 -10 2 1840.16 1993.68 63.61 o -2 -9 2 1197.86 1200.34 35.27 o -1 -9 2 700.08 712.50 25.10 o 0 -9 2 3875.87 3844.96 34.83 o 1 -9 2 542.43 514.79 13.38 o 2 -9 2 3891.06 3908.50 34.74 o 3 -9 2 459.48 509.67 35.81 o 4 -9 2 310.77 359.67 11.32 o 5 -9 2 13.76 17.06 2.66 o -4 -8 2 23.00 27.06 3.63 o -3 -8 2 412.78 412.83 12.66 o -2 -8 2 2781.41 2803.53 29.88 o -1 -8 2 3043.49 3071.85 29.61 o 0 -8 2 202.39 196.46 7.57 o 1 -8 2 211.63 211.56 8.95 o 2 -8 2 105.63 120.52 6.14 o 3 -8 2 8312.64 8428.73 170.62 o 4 -8 2 1206.06 1264.84 27.90 o 5 -8 2 650.49 637.15 20.42 o 6 -8 2 273.63 280.38 14.57 o -5 -7 2 5724.49 5825.56 69.91 o -4 -7 2 336.79 338.99 16.58 o -3 -7 2 576.09 620.40 14.10 o -2 -7 2 593.88 636.97 17.31 o -1 -7 2 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