#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:17:38 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180996 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207684.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_2207684_Fobs loop_ _publ_author_name 'Ko\'nczyk, J.' 'Demchenko, P.' 'Demchenko, G.' 'Bodak, O.' 'Marciniak, B.' _publ_section_title ; Erbium nickel trisilicide, ErNiSi~3~ ; _journal_coeditor_code WM6110 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i259 _journal_page_last i261 _journal_volume 61 _journal_year 2005 _space_group_IT_number 65 _symmetry_space_group_name_Hall '-C 2 2' _symmetry_space_group_name_H-M 'C m m m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.9152 _cell_length_b 20.9475 _cell_length_c 3.9313 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.6575 _cod_data_source_file wm6110Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' erni1025 in Cmmm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.95 _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, y, -z' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -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 65180.23 67963.82 1337.87 o 1 1 0 1229.95 1168.34 15.10 o 5 1 0 824.72 942.38 73.06 o 2 2 0 5539.79 5442.02 39.17 o 4 2 0 2880.88 2986.98 84.98 o 1 3 0 28386.46 28858.97 287.49 o 3 3 0 15144.91 15736.95 500.91 o 5 3 0 7408.22 7324.00 171.94 o 2 4 0 17181.14 17718.44 246.27 o 4 4 0 7163.71 7002.91 115.68 o 1 5 0 33284.41 33836.68 273.17 o 3 5 0 15862.00 16132.27 399.42 o 5 5 0 6801.84 7306.53 184.44 o 0 6 0 17016.33 17171.32 248.33 o 2 6 0 13008.11 13536.29 229.02 o 4 6 0 7102.97 7494.48 149.86 o 1 7 0 13458.60 14276.97 407.31 o 3 7 0 7001.83 7177.50 351.03 o 5 7 0 3071.60 3230.58 145.85 o 0 8 0 20163.32 20015.16 443.51 o 2 8 0 13850.52 14131.20 256.91 o 4 8 0 7121.36 7355.50 437.89 o 1 9 0 104659.99 106343.80 1411.52 o 3 9 0 56909.80 57975.68 602.93 o 5 9 0 26636.22 27680.79 245.03 o 0 10 0 4424.81 4353.14 53.90 o 2 10 0 3311.57 3166.16 112.96 o 4 10 0 1828.74 2115.22 61.36 o 1 11 0 17491.76 16852.87 255.05 o 3 11 0 10185.21 10450.84 181.14 o 5 11 0 4838.79 5031.00 229.95 o 0 12 0 10855.07 11881.73 365.21 o 2 12 0 8391.25 8166.09 77.15 o 4 12 0 5215.27 5578.03 86.43 o 1 13 0 12560.54 12054.08 133.40 o 3 13 0 7001.54 6866.95 79.01 o 5 13 0 3328.01 3437.25 187.02 o 0 14 0 20722.88 20267.64 532.08 o 2 14 0 15264.08 14761.82 103.56 o 4 14 0 8188.82 8466.53 137.71 o 1 15 0 16616.40 16779.40 155.96 o 3 15 0 10963.36 10390.09 86.57 o 5 15 0 5946.72 6016.78 280.76 o 0 16 0 759.03 664.85 47.76 o 2 16 0 649.43 860.08 80.25 o 4 16 0 478.60 491.55 49.97 o 1 17 0 5390.73 5464.99 67.38 o 3 17 0 4052.46 3820.16 57.68 o 5 17 0 2472.51 2364.65 127.67 o 0 18 0 80227.34 78705.96 1276.79 o 2 18 0 62860.59 62940.57 602.28 o 4 18 0 34657.23 34665.08 261.89 o 1 19 0 342.12 418.97 28.23 o 3 19 0 128.88 204.70 34.43 o 0 20 0 4954.59 5005.29 94.47 o 2 20 0 4244.67 4309.90 203.21 o 4 20 0 2910.31 2763.73 84.26 o 1 21 0 8091.97 7989.34 239.97 o 3 21 0 5920.25 5538.05 78.93 o 0 22 0 3842.17 3504.75 87.96 o 2 22 0 3120.50 3142.09 45.39 o 4 22 0 1918.89 1699.30 75.35 o 1 23 0 12828.92 13256.00 252.27 o 3 23 0 9137.26 8421.49 506.82 o 0 24 0 5478.04 5341.28 110.15 o 2 24 0 4830.76 4892.36 63.94 o 1 25 0 1227.64 1323.31 83.34 o 3 25 0 815.97 735.12 63.27 o 0 26 0 10543.11 10670.51 157.77 o 2 26 0 8819.90 8562.45 100.98 o 1 27 0 21982.91 21617.11 497.38 o 0 28 0 11.48 160.92 49.11 o 2 28 0 7.02 50.20 25.86 o 1 29 0 5719.85 5762.09 157.19 o 0 30 0 2400.36 2512.71 95.41 o 0 0 1 10377.88 10065.90 125.81 o 2 0 1 8212.99 7909.47 185.28 o 4 0 1 4521.60 4647.59 137.91 o 1 1 1 13599.72 13520.08 132.49 o 3 1 1 6925.02 6917.21 118.42 o 5 1 1 3327.51 3504.13 75.32 o 0 2 1 10854.59 10996.99 257.42 o 2 2 1 7773.43 7584.80 78.47 o 4 2 1 3876.07 3837.50 58.05 o 1 3 1 109608.21 121415.88 1887.78 o 3 3 1 55185.42 55937.79 2377.41 o 5 3 1 24363.94 23863.71 395.26 o 0 4 1 2250.66 2267.44 38.16 o 2 4 1 1746.70 1822.22 20.73 o 4 4 1 1212.26 1256.61 49.12 o 1 5 1 7441.37 7372.11 63.27 o 3 5 1 4596.01 4752.94 70.24 o 5 5 1 2410.73 2480.52 59.30 o 0 6 1 82223.43 83433.61 1952.29 o 2 6 1 56182.50 57849.66 901.24 o 4 6 1 27342.37 27895.47 177.81 o 1 7 1 14398.61 14133.30 137.00 o 3 7 1 7637.88 7926.53 73.43 o 5 7 1 3384.19 3509.16 107.35 o 0 8 1 35625.88 34768.76 265.75 o 2 8 1 24259.44 23593.47 276.47 o 4 8 1 11160.95 11592.35 71.77 o 1 9 1 745.23 876.29 44.86 o 3 9 1 785.67 867.06 40.18 o 5 9 1 908.74 1026.45 47.61 o 0 10 1 23545.79 23192.31 320.54 o 2 10 1 16369.65 15799.26 149.70 o 4 10 1 7583.72 7729.61 60.66 o 1 11 1 23464.97 23085.53 248.45 o 3 11 1 13648.39 13681.63 110.75 o 5 11 1 6469.16 6402.74 113.76 o 0 12 1 59341.23 60296.11 429.76 o 2 12 1 44449.37 43903.27 327.75 o 4 12 1 23923.61 24553.35 153.85 o 1 13 1 505.89 537.20 26.05 o 3 13 1 448.53 502.29 24.62 o 5 13 1 273.62 298.95 45.36 o 0 14 1 6425.32 6592.96 205.17 o 2 14 1 5351.65 5215.58 32.14 o 4 14 1 3388.69 3384.18 45.00 o 1 15 1 50792.46 51470.43 771.13 o 3 15 1 31988.46 31023.29 261.13 o 5 15 1 16162.44 14787.60 260.73 o 0 16 1 944.44 1160.75 131.32 o 2 16 1 789.50 819.97 17.12 o 4 16 1 570.00 557.83 27.16 o 1 17 1 8020.29 8168.24 101.21 o 3 17 1 5541.19 5510.25 57.77 o 0 18 1 5075.33 5273.71 136.25 o 2 18 1 4308.85 4372.03 55.31 o 4 18 1 2856.59 2809.17 129.90 o 1 19 1 2543.97 2666.84 96.30 o 3 19 1 1787.41 1703.76 46.16 o 0 20 1 9317.82 9194.43 190.74 o 2 20 1 7809.47 7917.77 65.13 o 4 20 1 5091.82 4700.03 150.32 o 1 21 1 34423.54 34573.27 418.17 o 3 21 1 23636.04 22626.34 151.53 o 0 22 1 41.64 163.65 29.85 o 2 22 1 23.73 69.58 17.83 o 4 22 1 7.09 118.32 49.80 o 1 23 1 6147.74 6554.99 89.54 o 3 23 1 4469.68 4362.88 68.91 o 0 24 1 18270.26 17696.61 517.98 o 2 24 1 15525.42 15416.87 149.82 o 1 25 1 1351.81 1497.14 44.53 o 3 25 1 917.97 903.66 34.69 o 0 26 1 10579.13 10657.59 118.32 o 2 26 1 8951.41 8972.42 73.36 o 1 27 1 450.44 545.37 37.57 o 3 27 1 481.09 350.69 38.84 o 0 28 1 3197.37 3069.25 71.25 o 2 28 1 2653.21 2465.20 54.53 o 1 29 1 9893.40 9951.07 227.34 o 0 0 2 152062.36 136353.06 1786.57 o 2 0 2 107212.20 108699.68 1942.87 o 4 0 2 51878.98 53985.34 573.40 o 1 1 2 1055.36 1076.77 14.82 o 3 1 2 920.88 994.37 43.31 o 5 1 2 709.22 794.44 74.38 o 0 2 2 5462.74 5298.15 58.56 o 2 2 2 4149.98 3902.41 64.58 o 4 2 2 2464.47 2559.34 69.64 o 1 3 2 20244.32 19817.12 142.29 o 3 3 2 12279.33 12251.46 159.41 o 5 3 2 6478.25 6247.64 173.47 o 0 4 2 17032.46 16212.46 281.68 o 2 4 2 11919.00 11607.19 130.19 o 4 4 2 5830.80 5963.95 73.89 o 1 5 2 21974.70 22029.02 171.25 o 3 5 2 12117.59 12262.12 83.55 o 5 5 2 5809.77 5736.16 122.82 o 0 6 2 12989.52 13425.20 289.61 o 2 6 2 10062.03 9808.95 111.11 o 4 6 2 6185.56 6093.11 80.66 o 1 7 2 9398.92 9375.82 85.16 o 3 7 2 5612.38 5767.16 77.34 o 5 7 2 2616.54 2545.79 62.70 o 0 8 2 13722.56 13298.81 111.39 o 2 8 2 10649.55 10653.69 94.28 o 4 8 2 5833.12 5694.52 59.52 o 1 9 2 72220.01 71259.09 881.21 o 3 9 2 44152.40 43195.33 350.75 o 5 9 2 22303.80 22498.19 446.40 o 0 10 2 3304.59 3294.42 38.56 o 2 10 2 2669.33 2712.70 46.01 o 4 10 2 1508.19 1465.88 39.81 o 1 11 2 13118.75 13031.23 158.63 o 3 11 2 8324.47 8362.11 98.54 o 5 11 2 4162.41 4296.15 113.49 o 0 12 2 8399.28 8470.37 226.53 o 2 12 2 6913.11 7061.23 89.16 o 4 12 2 4633.73 4705.96 99.18 o 1 13 2 9056.67 9027.65 85.85 o 3 13 2 5566.88 5372.34 70.16 o 5 13 2 2866.80 2619.23 109.51 o 0 14 2 15148.13 15077.19 297.14 o 2 14 2 11855.86 11801.26 144.74 o 4 14 2 6957.13 6781.78 130.31 o 1 15 2 13368.49 13151.52 141.57 o 3 15 2 9315.74 9326.31 108.52 o 0 16 2 634.93 739.13 87.48 o 2 16 2 566.09 652.18 31.05 o 4 16 2 432.05 408.29 34.57 o 1 17 2 4401.42 4410.42 79.74 o 3 17 2 3399.46 3694.01 185.30 o 0 18 2 61895.37 61974.32 2728.13 o 2 18 2 49817.09 53762.97 1860.24 o 4 18 2 28796.10 28545.13 198.25 o 1 19 2 235.58 289.56 21.26 o 3 19 2 94.66 129.27 27.44 o 0 20 2 4195.79 4411.54 197.58 o 2 20 2 3665.68 3827.98 54.28 o 4 20 2 2575.67 1705.87 73.38 o 1 21 2 6949.80 6913.17 91.85 o 3 21 2 5201.06 5093.92 92.66 o 0 22 2 3076.20 3346.60 77.96 o 2 22 2 2566.17 2644.48 65.42 o 1 23 2 10684.31 10951.74 153.76 o 3 23 2 7858.78 7865.43 197.33 o 0 24 2 4799.37 5659.40 432.68 o 2 24 2 4261.15 4301.51 109.43 o 1 25 2 1029.64 1114.49 57.92 o 0 26 2 8707.60 9124.05 482.09 o 2 26 2 7339.11 7282.53 156.07 o 1 27 2 18354.45 18679.06 223.12 o 0 28 2 8.01 59.64 33.36 o 1 29 2 4951.47 4926.85 129.73 o 0 0 3 7092.03 6893.90 147.06 o 2 0 3 5820.30 5671.11 72.71 o 4 0 3 3737.31 3837.76 141.67 o 1 1 3 6757.61 6684.52 41.44 o 3 1 3 4378.90 4518.40 54.54 o 5 1 3 2581.42 2544.95 105.54 o 0 2 3 5367.49 5172.59 64.01 o 2 2 3 4291.60 4222.95 63.30 o 4 2 3 2703.52 2692.22 40.47 o 1 3 3 53708.82 52970.39 383.32 o 3 3 3 34109.08 34741.21 323.93 o 5 3 3 17275.62 17056.74 215.94 o 0 4 3 1447.38 1451.77 27.98 o 2 4 3 1293.10 1307.78 20.80 o 4 4 3 905.31 1011.36 52.77 o 1 5 3 4478.45 4440.94 55.08 o 3 5 3 3207.16 3231.39 37.89 o 5 5 3 1733.73 1524.04 81.85 o 0 6 3 40409.06 40415.03 425.23 o 2 6 3 31991.02 31045.56 511.71 o 4 6 3 18639.18 18426.96 160.23 o 1 7 3 7541.22 7663.24 117.92 o 3 7 3 4808.11 4721.97 65.28 o 0 8 3 18324.18 18342.47 163.40 o 2 8 3 14210.46 13877.14 156.12 o 4 8 3 7850.10 8058.23 110.75 o 1 9 3 843.49 878.14 33.56 o 3 9 3 924.19 1020.56 30.57 o 0 10 3 12479.16 12548.38 138.29 o 2 10 3 9688.77 9438.09 123.29 o 4 10 3 5277.51 5400.93 96.78 o 1 11 3 13413.48 13298.52 116.25 o 3 11 3 8918.49 8777.13 92.26 o 0 12 3 33600.02 34214.21 624.97 o 2 12 3 27438.33 27547.78 156.52 o 4 12 3 16668.55 16088.09 438.93 o 1 13 3 442.58 578.66 64.94 o 3 13 3 355.54 399.10 25.40 o 0 14 3 4362.73 4488.48 55.40 o 2 14 3 3756.08 3918.62 128.06 o 4 14 3 2448.48 2227.91 49.95 o 1 15 3 31167.88 31521.50 131.91 o 3 15 3 21554.05 21639.01 232.14 o 0 16 3 593.40 571.80 78.42 o 2 16 3 540.03 666.23 36.38 o 1 17 3 5444.10 5566.82 62.27 o 3 17 3 4194.86 4354.98 135.89 o 0 18 3 4073.41 4175.34 83.20 o 2 18 3 3536.76 3400.99 73.77 o 1 19 3 1717.96 1785.72 40.04 o 3 19 3 1337.89 1375.53 65.33 o 0 20 3 6295.39 6350.75 156.05 o 2 20 3 5475.67 5478.05 68.26 o 1 21 3 22946.58 22639.22 299.94 o 3 21 3 16599.11 16931.84 331.90 o 0 22 3 14.89 140.47 40.18 o 2 22 3 9.92 106.74 25.98 o 1 23 3 4350.81 4587.39 85.15 o 0 24 3 12802.29 12932.46 453.74 o 2 24 3 11149.97 11589.69 217.42 o 1 25 3 908.13 918.31 32.98 o 0 26 3 7818.95 7721.01 152.97 o 0 0 4 61233.39 61507.36 3431.00 o 2 0 4 49490.77 47374.84 2270.95 o 4 0 4 28850.34 29490.37 312.49 o 1 1 4 668.84 709.31 24.96 o 3 1 4 613.37 619.88 44.38 o 0 2 4 2714.28 2608.34 49.99 o 2 2 4 2357.23 2351.27 41.31 o 4 2 4 1644.52 1548.55 71.42 o 1 3 4 10460.93 10102.17 110.48 o 3 3 4 7603.93 7589.84 69.17 o 0 4 4 6890.90 6770.26 80.76 o 2 4 4 5659.32 5697.23 56.25 o 4 4 4 3566.00 3463.75 76.21 o 1 5 4 9583.01 9828.80 106.59 o 3 5 4 6666.45 6653.81 95.53 o 0 6 4 6998.14 7003.73 70.11 o 2 6 4 6107.86 5936.27 58.62 o 4 6 4 4282.37 3888.34 161.15 o 1 7 4 4720.28 4747.89 54.89 o 3 7 4 3216.71 3136.94 75.02 o 0 8 4 6830.34 6923.05 176.57 o 2 8 4 5652.19 5670.12 88.18 o 4 8 4 3352.51 3118.18 108.36 o 1 9 4 33257.35 33344.50 318.73 o 3 9 4 23799.95 23509.17 513.10 o 0 10 4 1801.29 1874.66 44.90 o 2 10 4 1490.48 1477.12 34.63 o 1 11 4 7034.98 7009.64 71.99 o 3 11 4 4964.58 4824.48 66.14 o 0 12 4 5184.04 5152.54 130.13 o 2 12 4 4604.74 4511.08 47.60 o 1 13 4 4489.87 4550.37 105.66 o 3 13 4 3228.09 3172.55 67.24 o 0 14 4 7914.41 7926.39 235.55 o 2 14 4 6776.16 6761.98 82.33 o 1 15 4 8086.35 7981.97 93.09 o 3 15 4 6039.95 5975.07 225.22 o 0 16 4 440.53 485.84 95.41 o 2 16 4 406.80 397.42 25.33 o 1 17 4 2619.10 2747.09 103.63 o 0 18 4 32550.24 33845.02 386.37 o 2 18 4 27471.11 28198.33 267.88 o 1 19 4 94.04 158.21 29.58 o 0 20 4 2778.16 3013.26 84.70 o 2 20 4 2487.66 2599.33 122.86 o 1 21 4 4664.65 4614.28 97.58 o 0 22 4 1809.42 2011.35 95.51 o 0 0 5 4294.17 5150.94 113.54 o 2 0 5 3736.65 3663.46 93.47 o 1 1 5 3078.42 3285.18 83.32 o 0 2 5 2340.92 2345.52 58.43 o 2 2 5 2084.37 2144.15 55.82 o 1 3 5 22394.37 22859.09 220.18 o 0 4 5 828.17 793.89 43.39 o 2 4 5 729.91 738.47 53.45 o 1 5 5 2230.85 2186.69 78.84 o 0 6 5 17139.91 16455.19 324.18 o 2 6 5 14769.51 14718.90 222.91 o 1 7 5 3238.19 3195.58 50.09 o 0 8 5 8109.59 7995.08 144.27 o 2 8 5 6868.07 6613.33 96.00 o 1 9 5 1004.24 956.19 42.57 o 0 10 5 5456.20 5394.62 124.42 o 2 10 5 4595.15 4652.87 105.54 o 1 11 5 6113.70 5886.28 95.95 o 0 12 5 15316.57 15936.87 211.85 o 2 12 5 13293.18 12551.65 138.22 o 1 13 5 263.08 273.63 36.75 o 0 14 5 2261.13 2208.10 102.73 o 1 15 5 14927.87 15587.77 212.83 o