#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217089.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_2217089_Fobs loop_ _publ_author_name 'Weil, Matthias' 'St\"oger, Berthold' _publ_section_title ; NaFe(TeO~3~)~2~ ; _journal_coeditor_code HB2673 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i3 _journal_volume 64 _journal_year 2008 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2bc 2ac' _symmetry_space_group_name_H-M 'P c a b' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.8530 _cell_length_b 10.4478 _cell_length_c 13.4377 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.7110 _[local]_cod_data_source_file hb2673Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in Pcab' _shelx_refln_list_code 4 _shelx_f_calc_maximum 685.90 _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+1/2, -y, -z+1/2' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' '-x-1/2, y, z-1/2' '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 2 0 0 96355.13 103348.51 2389.43 o 4 0 0 1125.66 1370.02 137.70 o 6 0 0 31369.95 30793.18 1654.51 o 8 0 0 76183.26 77591.65 3727.35 o 10 0 0 805.57 1270.74 529.65 o 0 2 0 37945.81 41753.10 1224.95 o 1 2 0 5156.60 5502.63 142.03 o 2 2 0 55531.48 60539.10 1021.12 o 3 2 0 51076.68 56216.32 965.58 o 4 2 0 29938.41 30900.81 577.10 o 5 2 0 16438.62 15992.72 359.59 o 6 2 0 33163.75 31742.86 688.43 o 7 2 0 1971.98 1647.02 321.97 o 8 2 0 132.26 123.73 257.48 o 9 2 0 1302.85 836.03 336.09 o 10 2 0 53404.85 53746.53 2082.65 o 0 4 0 470461.69 503573.78 11501.51 o 1 4 0 725.10 973.07 88.70 o 2 4 0 11002.84 10898.71 259.08 o 3 4 0 15394.75 16680.89 362.76 o 4 4 0 2142.03 2261.70 147.20 o 5 4 0 47293.24 48267.46 930.87 o 6 4 0 42440.46 39827.47 965.56 o 7 4 0 20010.22 21699.65 956.93 o 8 4 0 55675.02 50791.10 1855.99 o 9 4 0 7783.11 7826.72 642.10 o 10 4 0 69.44 130.67 298.45 o 0 6 0 158508.59 166834.97 3897.88 o 1 6 0 9577.35 9659.34 265.38 o 2 6 0 4.64 55.19 93.48 o 3 6 0 85106.02 87460.71 1512.89 o 4 6 0 6710.36 6794.41 270.17 o 5 6 0 61621.18 61089.59 1119.61 o 6 6 0 23918.18 23421.45 751.86 o 7 6 0 18979.85 19589.34 617.27 o 8 6 0 13771.54 13974.53 819.88 o 9 6 0 142.20 612.71 316.38 o 10 6 0 13881.93 14475.02 915.65 o 0 8 0 102300.63 101911.40 3044.47 o 1 8 0 700.42 648.07 215.92 o 2 8 0 2635.91 2424.57 234.82 o 3 8 0 1431.85 1756.87 219.58 o 4 8 0 8251.58 7713.34 356.00 o 5 8 0 26821.21 25612.67 812.73 o 6 8 0 4923.88 5773.55 1278.11 o 7 8 0 29484.07 27443.89 2353.93 o 0 10 0 122559.31 118887.44 3578.52 o 1 10 0 6588.79 6276.01 349.52 o 2 10 0 21601.96 20323.97 630.57 o 3 10 0 42517.12 40742.08 1030.18 o 4 10 0 109.44 252.21 193.67 o 5 10 0 16920.26 17139.63 674.24 o 6 10 0 21351.49 21035.18 1000.48 o 7 10 0 3165.64 3925.73 663.07 o 0 12 0 1408.44 1158.35 368.94 o 1 12 0 1676.38 1812.83 276.43 o 2 12 0 19614.51 19573.53 662.02 o 3 12 0 4406.09 4280.31 350.44 o 4 12 0 9303.98 10249.51 766.68 o 5 12 0 472.48 294.03 279.69 o 6 12 0 2352.50 2020.77 441.11 o 0 14 0 76149.17 77772.20 2800.72 o 1 14 0 28.52 -160.25 228.40 o 2 14 0 14756.63 13752.69 596.87 o 3 14 0 4559.24 5330.56 412.22 o 2 0 1 32567.68 35494.81 765.72 o 4 0 1 37844.45 37738.48 750.30 o 6 0 1 5165.20 5307.13 259.07 o 8 0 1 47009.22 46431.93 1755.15 o 10 0 1 19143.07 20706.89 1544.97 o 1 1 1 2459.84 2475.10 70.50 o 2 1 1 15960.13 16539.27 234.30 o 3 1 1 14661.67 13963.85 205.91 o 4 1 1 75593.66 78926.21 945.48 o 5 1 1 11159.41 11129.97 204.96 o 6 1 1 30050.22 29720.79 494.03 o 7 1 1 3447.30 3640.42 243.38 o 8 1 1 10285.67 10608.55 481.75 o 9 1 1 2661.85 2786.16 374.48 o 10 1 1 2311.80 2287.49 420.46 o 11 1 1 4374.23 4633.47 426.28 o 1 2 1 61.07 -34.45 40.22 o 2 2 1 110003.29 119639.62 1391.40 o 3 2 1 433.29 408.26 56.07 o 4 2 1 95357.09 98796.57 1174.62 o 5 2 1 1659.80 1772.60 91.60 o 6 2 1 12219.09 11944.99 250.11 o 7 2 1 20.17 -98.78 137.95 o 8 2 1 5708.19 6032.69 378.54 o 9 2 1 524.62 128.73 198.91 o 10 2 1 11544.53 11507.00 576.08 o 1 3 1 90613.11 99462.64 1165.26 o 2 3 1 6420.59 6598.08 130.92 o 3 3 1 14880.85 15696.83 237.62 o 4 3 1 39913.95 40669.15 526.15 o 5 3 1 9364.15 9146.93 188.86 o 6 3 1 23915.96 22588.81 422.11 o 7 3 1 16144.86 16516.91 439.37 o 8 3 1 5990.44 6167.47 379.65 o 9 3 1 6875.51 6425.33 416.50 o 10 3 1 283.32 22.29 210.45 o 1 4 1 11787.17 11334.51 181.72 o 2 4 1 13606.11 14201.96 219.48 o 3 4 1 6020.04 5800.99 155.99 o 4 4 1 39773.30 39533.90 522.36 o 5 4 1 57.33 99.02 79.80 o 6 4 1 1532.49 1548.92 123.56 o 7 4 1 3368.90 3488.79 217.30 o 8 4 1 31050.80 29578.92 878.00 o 9 4 1 2831.26 2802.76 314.48 o 10 4 1 12835.01 14428.78 636.75 o 1 5 1 25860.64 27575.85 372.55 o 2 5 1 129.76 181.03 60.41 o 3 5 1 75636.54 75522.39 926.49 o 4 5 1 5292.28 5483.15 148.06 o 5 5 1 1150.98 1238.67 105.25 o 6 5 1 10524.23 10224.93 249.27 o 7 5 1 48.73 -127.71 132.56 o 8 5 1 1378.27 1701.50 247.87 o 9 5 1 12734.28 13073.63 593.39 o 10 5 1 4.48 409.05 250.91 o 1 6 1 2263.74 2516.15 96.21 o 2 6 1 66064.75 69014.57 854.78 o 3 6 1 3698.99 3967.87 128.25 o 4 6 1 40943.28 41643.00 587.78 o 5 6 1 3276.31 3520.70 139.43 o 6 6 1 1128.88 1031.26 122.87 o 7 6 1 402.17 656.70 156.79 o 8 6 1 10245.13 10940.83 487.69 o 9 6 1 1242.77 1550.67 268.59 o 10 6 1 12227.77 13116.57 616.69 o 1 7 1 79600.65 81757.12 1102.23 o 2 7 1 177.76 89.89 93.48 o 3 7 1 6247.93 6226.04 162.89 o 4 7 1 33.18 6.67 84.62 o 5 7 1 11098.74 11329.56 286.62 o 6 7 1 731.55 829.80 130.31 o 7 7 1 15844.12 16772.62 470.92 o 8 7 1 133.78 195.77 215.31 o 9 7 1 8283.03 8762.34 559.17 o 1 8 1 24087.86 24046.67 481.15 o 2 8 1 21462.71 20408.84 567.37 o 3 8 1 8325.71 7580.55 243.08 o 4 8 1 37266.77 36012.79 634.07 o 5 8 1 2768.75 2523.08 188.39 o 6 8 1 248.58 613.42 187.40 o 7 8 1 8214.92 8370.29 477.17 o 1 9 1 10912.43 10498.49 324.21 o 2 9 1 4913.93 4734.57 212.01 o 3 9 1 26267.97 25096.61 498.41 o 4 9 1 4954.99 4772.78 215.46 o 5 9 1 4609.52 4686.83 284.30 o 6 9 1 5912.25 6201.78 442.99 o 7 9 1 7.86 172.06 257.53 o 1 10 1 35.35 -28.99 134.06 o 2 10 1 13442.36 12784.32 344.44 o 3 10 1 1808.16 2277.94 184.10 o 4 10 1 7018.26 6506.77 257.24 o 5 10 1 3218.19 3373.58 247.58 o 6 10 1 2094.34 2370.44 297.63 o 7 10 1 547.21 110.11 300.16 o 1 11 1 14903.53 14324.89 376.81 o 2 11 1 7459.63 7462.31 281.44 o 3 11 1 1367.32 1643.21 183.41 o 4 11 1 6445.95 6571.29 271.29 o 5 11 1 2251.26 2325.94 303.01 o 6 11 1 12529.10 13126.54 725.73 o 7 11 1 5990.01 6425.58 500.45 o 1 12 1 10178.68 10322.99 337.26 o 2 12 1 17829.94 17397.80 438.72 o 3 12 1 1011.34 1197.99 184.83 o 4 12 1 30786.58 29247.08 842.73 o 5 12 1 4151.10 4567.18 525.67 o 6 12 1 3016.37 3589.03 413.44 o 1 13 1 25.37 33.96 158.45 o 2 13 1 9724.60 9937.75 369.18 o 3 13 1 2409.69 2544.62 225.76 o 4 13 1 12734.22 12805.85 425.12 o 5 13 1 964.43 1189.42 396.37 o 1 14 1 5124.53 5306.62 293.23 o 2 14 1 2382.92 3024.75 239.14 o 3 14 1 47.09 86.40 169.71 o 0 0 2 8097.67 7745.84 474.22 o 2 0 2 18527.05 18860.29 453.80 o 4 0 2 60080.57 62965.86 1079.69 o 6 0 2 87692.11 86466.71 1878.69 o 8 0 2 627.31 549.09 293.81 o 10 0 2 4681.42 3695.34 517.93 o 0 1 2 57770.90 60512.64 1443.12 o 1 1 2 80.96 14.37 51.38 o 2 1 2 71035.69 76672.01 995.82 o 3 1 2 3849.56 3340.26 99.21 o 4 1 2 14684.33 14694.64 222.47 o 5 1 2 17817.69 17829.12 305.49 o 6 1 2 2958.86 2822.42 163.11 o 7 1 2 40.18 51.29 106.61 o 8 1 2 11485.81 10947.04 625.40 o 9 1 2 2.58 -236.02 236.02 o 10 1 2 10057.58 11248.16 737.76 o 0 2 2 133596.17 146552.02 2980.57 o 1 2 2 145.48 184.67 46.74 o 2 2 2 174169.13 182548.17 2205.45 o 3 2 2 904.27 935.22 61.02 o 4 2 2 10138.25 10026.79 183.75 o 5 2 2 1314.06 1463.68 93.84 o 6 2 2 72648.41 70243.04 1104.71 o 7 2 2 1404.55 1577.25 153.07 o 8 2 2 5827.08 5629.44 365.06 o 9 2 2 3153.36 3062.06 319.73 o 10 2 2 4686.46 5155.96 418.80 o 0 3 2 34870.21 38603.18 755.84 o 1 3 2 157.72 -25.10 50.54 o 2 3 2 30872.56 31587.68 423.46 o 3 3 2 9259.11 10048.81 174.62 o 4 3 2 5451.02 5306.73 129.73 o 5 3 2 6039.98 6108.25 171.67 o 6 3 2 3299.67 3234.29 168.09 o 7 3 2 15147.56 15079.65 420.52 o 8 3 2 2494.85 2585.11 281.26 o 9 3 2 2640.03 2580.33 302.89 o 10 3 2 7445.71 7492.59 659.71 o 1 4 2 2338.40 2330.48 85.59 o 2 4 2 33334.32 33357.22 435.20 o 3 4 2 19454.51 20157.17 295.62 o 4 4 2 33252.33 33287.82 451.68 o 5 4 2 13690.09 13785.67 279.44 o 6 4 2 35354.82 34743.83 544.86 o 7 4 2 2514.35 2901.49 239.80 o 8 4 2 1588.48 1891.66 255.45 o 9 4 2 420.86 458.40 218.42 o 10 4 2 2933.19 2782.71 340.94 o 0 5 2 55.97 35.32 101.25 o 1 5 2 8156.06 8509.74 173.60 o 2 5 2 17019.97 17334.94 263.58 o 3 5 2 40090.77 41321.89 566.05 o 4 5 2 1299.72 1518.85 98.08 o 5 5 2 42982.56 42620.28 640.87 o 6 5 2 1918.62 2188.74 138.61 o 7 5 2 7387.18 7271.95 325.10 o 8 5 2 1330.33 1056.04 218.64 o 9 5 2 2304.66 2505.87 300.30 o 10 5 2 1380.74 1386.35 279.76 o 0 6 2 19256.90 20824.62 624.87 o 1 6 2 399.00 442.77 91.54 o 2 6 2 69464.68 70005.17 866.57 o 3 6 2 4.03 48.29 73.91 o 4 6 2 12205.65 12525.44 240.42 o 5 6 2 8820.56 8839.09 229.31 o 6 6 2 59626.00 58444.55 857.97 o 7 6 2 15860.81 15635.42 447.72 o 8 6 2 728.90 879.18 215.07 o 9 6 2 4753.74 5161.71 389.13 o 10 6 2 338.01 670.17 261.04 o 0 7 2 2208.12 2284.45 176.07 o 1 7 2 7077.48 7044.38 191.88 o 2 7 2 135.85 97.19 98.79 o 3 7 2 11528.81 11588.63 257.78 o 4 7 2 449.37 484.92 109.39 o 5 7 2 11288.12 11707.68 334.90 o 6 7 2 321.49 257.48 121.65 o 7 7 2 25523.02 25727.39 681.14 o 8 7 2 1240.87 1370.01 243.53 o 9 7 2 3942.46 3993.32 562.43 o 0 8 2 7563.82 7955.73 363.75 o 1 8 2 10476.61 10270.13 261.83 o 2 8 2 29708.96 26985.27 556.91 o 3 8 2 30651.71 28941.42 477.89 o 4 8 2 7178.37 7129.12 210.49 o 5 8 2 17147.17 16346.82 412.03 o 6 8 2 34832.72 34614.07 705.36 o 7 8 2 3681.18 4512.90 392.12 o 8 8 2 2092.47 1945.06 534.98 o 9 8 2 269.24 918.49 514.40 o 0 9 2 17250.64 16280.24 769.05 o 1 9 2 3996.45 3772.10 196.64 o 2 9 2 1335.32 1227.17 151.58 o 3 9 2 20825.06 20075.69 432.56 o 4 9 2 453.96 383.29 146.20 o 5 9 2 18157.49 18006.26 487.60 o 6 9 2 0.16 -182.17 182.17 o 7 9 2 5875.83 6513.79 569.65 o 8 9 2 321.52 131.14 509.31 o 0 10 2 335.98 539.52 207.61 o 1 10 2 11.06 -30.34 152.69 o 2 10 2 6633.04 6719.59 268.53 o 3 10 2 97.08 71.85 166.29 o 4 10 2 11417.29 11539.42 352.71 o 5 10 2 819.22 817.46 192.24 o 6 10 2 17959.34 17001.72 717.40 o 7 10 2 6917.80 8458.19 669.15 o 0 11 2 16101.50 15863.56 571.69 o 1 11 2 587.20 737.41 161.48 o 2 11 2 13419.65 12647.83 386.70 o 3 11 2 190.68 443.95 149.43 o 4 11 2 1117.75 1051.12 167.00 o 5 11 2 2258.99 2497.72 254.93 o 6 11 2 290.94 506.07 241.16 o 7 11 2 6400.32 7433.29 658.83 o 0 12 2 27076.03 26348.70 797.03 o 1 12 2 3399.92 3587.31 232.11 o 2 12 2 40174.88 38759.72 737.57 o 3 12 2 14301.63 13329.59 385.30 o 4 12 2 662.30 876.13 190.01 o 5 12 2 4754.25 5128.65 466.61 o 6 12 2 16086.10 16442.93 741.78 o 0 13 2 15893.69 14242.91 583.50 o 1 13 2 58.89 122.57 163.59 o 2 13 2 5969.08 5813.91 439.45 o 3 13 2 2272.13 2501.76 254.36 o 4 13 2 3130.10 3781.33 299.80 o 0 14 2 4270.77 4615.83 395.94 o 1 14 2 2854.78 3097.55 245.43 o 2 14 2 338.28 474.85 208.15 o 3 14 2 7167.48 7175.39 324.08 o 2 0 3 243329.25 258028.59 5192.23 o 4 0 3 235826.83 245949.80 4994.93 o 6 0 3 73787.60 69117.79 1544.82 o 8 0 3 343.31 551.97 291.06 o 10 0 3 10233.93 11730.28 840.03 o 1 1 3 7381.35 8034.70 137.70 o 2 1 3 11098.98 11563.84 198.14 o 4 1 3 566.63 652.90 70.12 o 5 1 3 41675.08 40219.19 673.50 o 6 1 3 221.19 206.90 114.64 o 7 1 3 21.61 203.71 116.68 o 8 1 3 634.09 698.53 206.15 o 9 1 3 27.30 -96.79 193.10 o 10 1 3 21.67 81.87 214.37 o 1 2 3 35501.80 37222.34 506.97 o 2 2 3 11217.52 10969.62 194.95 o 3 2 3 5925.41 5879.40 132.29 o 4 2 3 2532.69 2613.21 95.56 o 5 2 3 15.98 128.06 85.40 o 6 2 3 24309.57 24000.95 499.31 o 7 2 3 6762.60 6637.09 233.29 o 8 2 3 62217.84 59678.36 1316.53 o 9 2 3 5972.74 5820.75 404.74 o 10 2 3 20654.33 22362.93 810.50 o 1 3 3 1186.12 1305.14 73.50 o 2 3 3 400.14 345.36 55.89 o 3 3 3 14445.10 13986.06 219.70 o 4 3 3 308.11 422.71 66.87 o 5 3 3 23223.17 22191.62 372.98 o 6 3 3 2480.51 2439.43 167.65 o 7 3 3 567.38 769.44 134.35 o 8 3 3 843.66 799.27 185.54 o 9 3 3 947.50 1093.16 242.28 o 10 3 3 58.48 19.47 211.68 o 1 4 3 46897.78 50477.81 627.99 o 2 4 3 174376.05 186373.89 2265.20 o 3 4 3 18663.29 18951.76 282.99 o 4 4 3 71717.61 73696.54 908.41 o 5 4 3 2915.29 2943.81 138.52 o 6 4 3 21987.53 20832.43 431.27 o 7 4 3 2470.54 2573.06 181.24 o 8 4 3 2136.56 2236.49 211.57 o 9 4 3 12960.84 12969.23 584.51 o 10 4 3 10030.48 11131.93 573.05 o 1 5 3 9380.43 9696.90 208.11 o 2 5 3 5874.09 5957.53 196.44 o 3 5 3 19847.80 19090.07 295.93 o 4 5 3 121.15 285.57 81.70 o 5 5 3 17349.83 17271.17 329.73 o 6 5 3 119.51 305.49 117.53 o 7 5 3 122.87 197.75 125.15 o 8 5 3 114.89 157.87 157.35 o 9 5 3 105.85 -123.68 191.64 o 10 5 3 293.61 219.77 217.26 o 1 6 3 116141.58 120101.80 1573.39 o 2 6 3 31564.65 32451.31 447.49 o 3 6 3 25076.34 24582.85 367.15 o 4 6 3 22183.45 22279.36 349.24 o 5 6 3 1573.64 1427.41 124.27 o 6 6 3 13.30 86.56 106.09 o 7 6 3 14256.50 13049.47 401.75 o 8 6 3 21282.36 20903.03 561.11 o 9 6 3 12348.00 13348.00 584.00 o 1 7 3 17.96 -93.30 93.30 o 2 7 3 20.63 3.48 98.18 o 3 7 3 87.42 70.02 101.14 o 4 7 3 3408.84 3291.27 155.09 o 5 7 3 19264.89 18605.33 409.85 o 6 7 3 79.95 93.48 138.57 o 7 7 3 174.13 352.53 195.26 o 8 7 3 319.40 236.17 197.12 o 9 7 3 16.60 -239.69 387.58 o 1 8 3 14401.85 13062.10 383.71 o 2 8 3 17195.76 16814.31 415.15 o 3 8 3 21237.16 19859.04 389.56 o 4 8 3 1766.41 1782.45 138.62 o 5 8 3 3832.80 3643.85 198.56 o 6 8 3 185.98 104.25 130.44 o 7 8 3 191.94 -95.86 298.23 o 8 8 3 16084.84 15348.73 683.76 o 9 8 3 9587.36 9704.42 1043.03 o 1 9 3 752.03 656.56 141.93 o 2 9 3 2481.07 2646.00 180.20 o 3 9 3 7838.32 7473.70 272.25 o 4 9 3 77.28 116.75 132.94 o 5 9 3 14047.98 14131.53 484.93 o 6 9 3 1174.49 1485.86 206.78 o 7 9 3 141.98 577.55 334.59 o 8 9 3 136.12 308.16 320.19 o 1 10 3 32185.58 31281.40 599.03 o 2 10 3 50511.98 49617.96 850.65 o 3 10 3 8638.77 8350.94 364.58 o 4 10 3 40423.76 38420.05 814.24 o 5 10 3 1845.18 2044.80 224.48 o 6 10 3 17254.25 17661.99 568.30 o 7 10 3 11223.33 11289.37 751.16 o 1 11 3 184.53 89.78 151.75 o 2 11 3 1652.87 1721.13 181.84 o 3 11 3 3920.78 3948.45 226.75 o 4 11 3 2101.93 1927.30 211.27 o 5 11 3 5122.50 5674.69 338.86 o 6 11 3 20.43 -190.06 190.06 o 7 11 3 108.09 337.99 338.25 o 1 12 3 1118.77 1293.04 184.12 o 2 12 3 1719.39 1860.11 194.99 o 3 12 3 880.01 965.17 176.15 o 4 12 3 2747.99 2821.03 293.45 o 5 12 3 4931.77 5313.50 327.77 o 6 12 3 10711.59 11389.27 556.06 o 1 13 3 23.57 -151.24 151.24 o 2 13 3 269.37 320.98 172.74 o 3 13 3 3773.60 3994.88 280.44 o 4 13 3 4.24 102.77 217.37 o 1 14 3 3015.89 3416.65 402.12 o 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