#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207373.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_2207373_Fobs loop_ _publ_author_name 'Kouass, Salah' 'Boughzala, Habib' _publ_section_title ; NASICON-type Li~2.5~K~0.16~Na~0.34~Cr~2~(PO~4~)~3~ ; _journal_coeditor_code WM6082 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i231 _journal_page_last i233 _journal_volume 61 _journal_year 2005 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.3000 _cell_length_b 8.3000 _cell_length_c 22.4690 _exptl_crystal_F_000 1219.60 _reflns_d_resolution_high 0.7861 _[local]_cod_data_source_file wm6082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks4 in R -3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 319.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 30307.07 27923.70 291.80 o 0 3 0 61562.75 55431.74 332.20 o -2 4 0 6335.65 4325.52 103.19 o -4 5 0 20938.60 18697.83 453.36 o -1 5 0 79037.75 78046.95 484.53 o -3 6 0 76973.88 75475.21 515.66 o 0 6 0 33872.39 33918.05 333.07 o -5 7 0 2307.34 2288.64 115.08 o -2 7 0 18572.21 18533.04 351.38 o -7 8 0 16553.34 16959.36 317.00 o -4 8 0 12697.07 12997.63 383.45 o -1 8 0 5976.56 6331.88 197.72 o -6 9 0 7077.55 7504.15 219.33 o -3 9 0 3569.72 3790.83 166.13 o 0 9 0 7185.26 7196.62 205.21 o -5 10 0 5028.80 5050.00 203.73 o -1 1 1 49.97 17.04 27.79 o -3 2 1 27242.95 28834.00 219.42 o 0 2 1 291.20 308.77 28.11 o -5 3 1 213.07 221.20 34.78 o -2 3 1 11164.53 12029.03 225.37 o 1 3 1 177.27 209.85 48.35 o -7 4 1 156.30 35.47 68.62 o -4 4 1 468.41 666.69 36.77 o -1 4 1 1343.61 1465.82 70.93 o 2 4 1 7365.02 7659.52 202.05 o -9 5 1 3055.23 3024.28 156.25 o -6 5 1 6388.46 6622.35 233.97 o -3 5 1 20785.21 21063.12 302.16 o 0 5 1 2960.10 2909.40 150.65 o 3 5 1 502.90 589.42 124.02 o -8 6 1 7730.25 7289.81 275.02 o -5 6 1 15733.91 15825.76 249.88 o -2 6 1 1.98 50.06 64.95 o 1 6 1 135.85 164.77 64.77 o 4 6 1 302.10 325.12 79.87 o -10 7 1 24.47 -28.85 68.41 o -7 7 1 45.61 118.36 54.68 o -4 7 1 1686.72 1635.52 95.10 o -1 7 1 231.26 246.60 44.19 o 2 7 1 1808.28 1666.18 90.84 o -9 8 1 9284.86 9378.34 262.66 o -6 8 1 5872.79 5660.48 182.37 o -3 8 1 5058.83 4915.05 233.14 o 0 8 1 85.96 173.87 65.46 o -8 9 1 1169.31 1174.93 68.29 o -5 9 1 7123.63 7329.09 218.79 o -2 9 1 266.38 210.50 84.96 o -7 10 1 195.45 224.95 71.80 o -4 10 1 0.17 -98.83 98.83 o 0 1 2 14667.46 12604.44 163.73 o -2 2 2 785.67 1026.26 47.34 o 1 2 2 1292.95 1673.41 67.00 o -4 3 2 7306.75 7132.64 134.53 o -1 3 2 1108.67 1342.58 59.49 o 2 3 2 111.36 154.47 48.46 o -6 4 2 16.54 104.56 52.04 o -3 4 2 8204.33 7689.58 177.52 o 0 4 2 22477.27 22625.76 210.45 o 3 4 2 16839.14 16697.77 269.16 o -8 5 2 329.94 292.66 78.45 o -5 5 2 704.68 813.72 45.64 o -2 5 2 16.79 23.93 49.41 o 1 5 2 15.07 63.15 75.19 o 4 5 2 9.42 59.31 66.96 o -10 6 2 4243.32 3967.14 183.97 o -7 6 2 2765.78 2605.94 127.74 o -4 6 2 91.14 159.76 53.92 o -1 6 2 846.17 817.17 50.25 o 2 6 2 26.02 100.35 97.66 o -9 7 2 396.99 419.75 49.64 o -6 7 2 2384.01 2089.79 151.70 o -3 7 2 15157.16 14784.23 251.36 o 0 7 2 9907.52 9380.23 199.29 o 3 7 2 7307.56 6791.60 236.77 o -8 8 2 4493.12 4582.52 155.22 o -5 8 2 409.80 423.15 125.79 o -2 8 2 374.82 494.00 45.54 o 1 8 2 266.47 375.31 92.36 o -7 9 2 42.35 18.63 77.16 o -4 9 2 65.98 101.54 71.36 o -1 9 2 1472.45 1266.17 77.25 o -6 10 2 1087.13 1173.06 70.82 o -3 10 2 12533.46 12921.97 310.43 o 0 0 3 189.89 269.43 39.60 o 1 1 3 50759.73 52870.21 482.52 o -1 2 3 75556.53 76983.78 315.44 o 2 2 3 2493.83 3669.67 134.00 o -3 3 3 32814.46 35510.90 230.61 o 0 3 3 12550.58 14836.73 204.95 o 3 3 3 48.72 107.33 37.61 o -5 4 3 3354.30 3237.43 107.62 o -2 4 3 529.94 856.78 46.35 o 1 4 3 344.10 382.94 44.37 o 4 4 3 903.20 911.57 49.91 o -7 5 3 30.48 -64.11 64.11 o -4 5 3 14714.75 14006.77 266.76 o -1 5 3 4300.68 4070.39 121.98 o 2 5 3 7081.81 6484.76 300.61 o 5 5 3 2547.86 2907.01 153.80 o -9 6 3 2058.45 2152.40 121.65 o -6 6 3 18.03 3.23 50.22 o -3 6 3 12223.44 12331.76 379.81 o 0 6 3 7574.49 7180.45 154.95 o 3 6 3 179.39 231.08 82.67 o -8 7 3 1030.76 1168.19 61.85 o -5 7 3 1946.15 2058.48 105.66 o -2 7 3 776.63 731.05 43.84 o 1 7 3 1559.23 1359.81 73.03 o -7 8 3 100.46 151.10 72.69 o -4 8 3 2418.93 2222.81 111.90 o -1 8 3 724.17 719.41 49.60 o -9 9 3 39.98 79.74 72.42 o -6 9 3 187.78 194.71 79.01 o -3 9 3 457.56 511.01 67.17 o 0 9 3 404.75 298.20 78.04 o -5 10 3 9274.93 9378.08 266.04 o -1 1 4 34624.08 31952.28 325.10 o -3 2 4 1093.02 421.10 43.11 o 0 2 4 70794.28 67396.59 735.10 o -5 3 4 39650.96 39889.77 346.33 o -2 3 4 22439.38 20519.56 200.68 o 1 3 4 2665.39 2359.24 109.16 o -7 4 4 5066.70 4806.08 179.55 o -4 4 4 133.59 174.26 39.30 o -1 4 4 31750.25 32482.50 281.39 o 2 4 4 18848.99 19314.44 268.82 o -9 5 4 14687.78 14623.01 304.47 o -6 5 4 48073.77 46645.00 429.16 o -3 5 4 37641.53 38216.61 1014.82 o 0 5 4 15835.67 15137.74 299.82 o 3 5 4 16734.49 16441.43 680.46 o -8 6 4 3709.32 3901.93 191.09 o -5 6 4 36215.99 35923.64 379.14 o -2 6 4 22384.10 21586.92 282.48 o 1 6 4 119.16 115.39 67.74 o 4 6 4 2932.71 2899.39 153.65 o -10 7 4 1032.85 929.01 66.15 o -7 7 4 462.54 507.41 86.88 o -4 7 4 2238.88 2126.22 110.43 o -1 7 4 10352.51 10072.51 541.45 o 2 7 4 8628.05 8814.19 365.79 o -9 8 4 8156.41 7782.55 241.14 o -6 8 4 21503.93 20958.54 338.89 o -3 8 4 11463.83 10935.68 247.97 o 0 8 4 2846.72 2880.48 133.71 o -8 9 4 20488.74 20056.39 433.24 o -5 9 4 5680.75 5732.55 198.28 o -2 9 4 20318.54 20116.73 363.75 o -7 10 4 488.37 527.50 59.93 o -4 10 4 1964.88 2134.83 118.31 o 0 1 5 2033.73 1806.74 51.48 o -2 2 5 3994.12 3950.67 76.61 o 1 2 5 5807.50 5895.96 112.42 o -4 3 5 149.68 118.19 31.73 o -1 3 5 32.53 -41.80 65.70 o 2 3 5 3931.47 4037.95 138.57 o -6 4 5 17943.13 17821.69 398.17 o -3 4 5 5739.53 5484.40 130.50 o 0 4 5 298.80 245.57 45.66 o 3 4 5 925.64 794.17 88.35 o -8 5 5 1303.15 1352.35 78.32 o -5 5 5 525.27 539.54 29.83 o -2 5 5 24549.35 25041.14 277.54 o 1 5 5 12253.72 12307.92 376.92 o 4 5 5 4507.14 4360.88 228.18 o -10 6 5 5.46 29.12 74.74 o -7 6 5 614.07 636.52 40.98 o -4 6 5 6686.62 7348.09 352.74 o -1 6 5 3250.19 3511.02 127.77 o 2 6 5 3426.84 3318.46 147.55 o -9 7 5 140.65 238.17 78.21 o -6 7 5 290.09 290.28 89.31 o -3 7 5 583.35 609.58 40.06 o 0 7 5 200.47 162.42 62.25 o 3 7 5 1415.68 1335.38 74.49 o -8 8 5 248.11 329.55 51.23 o -5 8 5 5280.27 5429.62 176.69 o -2 8 5 14025.68 13823.43 277.42 o 1 8 5 4724.22 4801.15 195.93 o -7 9 5 883.54 912.49 56.02 o -4 9 5 3546.29 4016.83 349.44 o -1 9 5 4806.16 4988.97 204.24 o -6 10 5 101.99 130.92 87.72 o -3 10 5 238.88 190.48 94.27 o 0 0 6 8823.42 9930.83 164.50 o 1 1 6 69235.85 70064.60 366.93 o -1 2 6 101848.21 109590.14 942.29 o 2 2 6 50098.28 49336.70 743.37 o -3 3 6 381.77 1018.36 47.18 o 0 3 6 30891.48 30638.59 386.05 o 3 3 6 3557.03 3470.00 127.14 o -5 4 6 12373.37 12031.19 206.32 o -2 4 6 61180.74 60688.31 720.57 o 1 4 6 27250.48 26638.27 335.09 o 4 4 6 11171.00 11185.58 250.90 o -7 5 6 8836.52 9042.31 233.47 o -4 5 6 45896.82 45651.13 390.68 o -1 5 6 15815.03 15346.70 227.78 o 2 5 6 17984.44 18327.31 442.43 o 5 5 6 15981.49 17073.79 364.86 o 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41281.91 40740.28 721.47 o -4 7 10 46822.89 46992.11 487.00 o -1 7 10 19240.57 18790.89 597.15 o 2 7 10 919.15 869.43 62.21 o -9 8 10 2381.04 2402.71 182.16 o -6 8 10 6186.85 6412.94 212.54 o -3 8 10 6941.57 6754.41 207.97 o 0 8 10 12892.83 12755.40 265.76 o -8 9 10 100.25 94.01 84.87 o -5 9 10 5516.87 5781.15 222.20 o -2 9 10 9275.39 8753.75 258.28 o 0 1 11 974.11 793.35 38.94 o -2 2 11 1132.66 857.63 70.04 o 1 2 11 2912.54 3115.30 100.49 o -4 3 11 9730.62 9621.49 186.82 o -1 3 11 8993.62 8377.24 157.83 o 2 3 11 21198.88 21196.67 287.41 o -6 4 11 3.38 -67.74 67.74 o -3 4 11 139.10 252.29 84.04 o 0 4 11 175.31 205.29 52.81 o 3 4 11 1778.45 1635.63 93.24 o -8 5 11 5043.72 5578.88 273.28 o -5 5 11 1001.62 1177.08 61.32 o -2 5 11 4.27 -22.71 54.81 o 1 5 11 13845.35 13836.04 259.79 o 4 5 11 2119.64 2114.44 115.80 o -7 6 11 34.62 -5.39 64.10 o -4 6 11 12852.11 12517.91 263.68 o -1 6 11 7713.76 7584.72 194.20 o 2 6 11 14148.16 14244.26 304.28 o -9 7 11 600.44 620.07 73.75 o -6 7 11 590.98 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