#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015288.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_2015288_Fobs loop_ _publ_author_name 'Demchenko, Pavlo' 'Ko\'nczyk, Joanna' 'Demchenko, Grigorii' 'Gladyshevskii, Roman' 'Pavlyuk, Volodymyr' _publ_section_title ; Er~5~Ni~3~Al~3~Ge~4~: a quaternary variant of the NbCoB type ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i29 _journal_page_last i31 _journal_volume 62 _journal_year 2006 _space_group_IT_number 59 _symmetry_space_group_name_Hall '-P 2ab 2a' _symmetry_space_group_name_H-M 'P m m n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.1561 _cell_length_b 19.0690 _cell_length_c 6.8369 _exptl_crystal_F_000 1182.00 _reflns_d_resolution_high 0.8314 _[local]_cod_data_source_file bc1097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' er5ni3al3ge4 in P m m n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 713.39 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y, -z' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x-1/2, y, z' 'x, -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 508920.06 496048.41 7907.27 o 4 0 0 118091.65 104818.22 5230.99 o 1 1 0 36635.96 35204.24 1031.01 o 3 1 0 10689.27 12889.01 335.35 o 0 2 0 11064.54 12046.18 193.82 o 2 2 0 5596.65 4482.35 776.07 o 4 2 0 1225.32 1292.34 53.44 o 1 3 0 8536.70 9971.04 184.55 o 3 3 0 3241.32 3659.32 762.28 o 0 4 0 3470.74 3972.28 108.65 o 2 4 0 2409.84 2793.20 83.23 o 4 4 0 903.02 787.50 216.95 o 1 5 0 15616.23 18867.45 336.34 o 3 5 0 5238.82 6052.69 511.62 o 0 6 0 45051.66 51810.41 526.85 o 2 6 0 24222.11 26937.21 619.34 o 4 6 0 5664.91 5358.09 786.32 o 1 7 0 203054.97 259011.72 2629.26 o 3 7 0 70205.32 84728.91 1091.21 o 0 8 0 23046.34 24674.28 425.21 o 2 8 0 12461.53 14244.40 263.18 o 4 8 0 2850.93 2874.68 234.62 o 1 9 0 19451.68 21632.83 318.67 o 3 9 0 7385.33 7722.31 361.39 o 0 10 0 59848.45 70308.68 1012.81 o 2 10 0 35460.93 41086.52 1002.62 o 4 10 0 9467.44 9248.14 440.00 o 1 11 0 14830.83 16251.81 279.29 o 3 11 0 4927.11 5406.31 98.84 o 0 12 0 3.76 106.87 186.39 o 2 12 0 1.29 288.78 140.29 o 4 12 0 1.51 -71.34 100.62 o 1 13 0 2162.79 2721.51 58.33 o 3 13 0 918.16 961.23 47.52 o 0 14 0 7551.16 8682.03 226.19 o 2 14 0 4633.81 5379.73 239.59 o 1 15 0 21890.81 23862.11 576.57 o 3 15 0 8806.01 9709.73 322.84 o 0 16 0 23985.56 27842.10 908.54 o 2 16 0 15655.97 17831.61 440.51 o 1 17 0 33572.54 36528.98 723.09 o 3 17 0 14911.20 14827.95 334.35 o 0 18 0 13056.39 13420.12 459.82 o 2 18 0 8357.67 8773.29 208.03 o 1 19 0 28718.79 29074.06 588.43 o 0 20 0 5284.63 5346.89 178.65 o 2 20 0 3584.80 3340.59 206.46 o 1 21 0 5116.99 4912.52 117.08 o 0 22 0 19555.29 18188.50 524.86 o 0 0 1 196.10 192.16 149.41 o 1 0 1 70.21 -59.54 127.65 o 2 0 1 172.92 321.23 73.69 o 3 0 1 21.21 -144.62 180.41 o 4 0 1 70.19 -70.34 145.79 o 0 1 1 5263.75 3726.62 233.26 o 1 1 1 173.93 420.55 85.07 o 2 1 1 2947.15 2843.35 60.03 o 3 1 1 50.54 2.30 123.21 o 4 1 1 755.13 823.27 77.66 o 0 2 1 294.40 549.71 36.70 o 1 2 1 5.99 29.12 90.80 o 2 2 1 126.45 212.74 54.68 o 3 2 1 9.21 -1.55 125.38 o 4 2 1 24.79 72.16 117.55 o 0 3 1 214.39 233.09 119.21 o 1 3 1 117.15 241.40 63.49 o 2 3 1 216.99 157.74 91.56 o 3 3 1 67.40 22.06 121.50 o 4 3 1 125.59 80.21 67.73 o 0 4 1 15713.92 15928.48 817.06 o 1 4 1 8616.79 8837.40 255.06 o 2 4 1 8901.94 9421.82 551.01 o 3 4 1 3696.16 3857.47 101.15 o 4 4 1 2297.61 2386.93 177.80 o 0 5 1 7727.02 7867.48 276.04 o 1 5 1 166898.02 204325.69 6053.56 o 2 5 1 4293.43 4419.38 190.50 o 3 5 1 57299.84 57961.85 1850.17 o 4 5 1 1169.44 1146.73 61.26 o 0 6 1 29060.99 29187.00 1328.33 o 1 6 1 6612.60 6529.04 114.53 o 2 6 1 15822.86 16968.24 575.52 o 3 6 1 2289.50 2471.26 124.89 o 4 6 1 3792.56 3549.85 127.74 o 0 7 1 7044.87 8597.25 319.05 o 1 7 1 12468.17 13024.24 202.08 o 2 7 1 4705.72 5614.52 138.05 o 3 7 1 4112.28 4449.08 264.48 o 4 7 1 1735.17 1735.36 92.66 o 0 8 1 82997.73 95537.48 3020.98 o 1 8 1 7305.24 8893.74 172.62 o 2 8 1 47458.88 55954.54 1400.82 o 3 8 1 2684.77 3254.88 123.32 o 4 8 1 12489.88 11716.38 590.47 o 0 9 1 12880.84 14453.22 363.68 o 1 9 1 7741.83 8354.78 119.01 o 2 9 1 7535.71 8459.53 178.69 o 3 9 1 2922.67 3461.89 99.99 o 4 9 1 2012.47 1927.70 79.24 o 0 10 1 14315.13 15415.09 663.86 o 1 10 1 41.49 20.51 60.35 o 2 10 1 8468.53 9457.86 186.22 o 3 10 1 9.37 -22.16 106.53 o 4 10 1 2363.26 2569.42 75.08 o 0 11 1 2212.58 2458.72 146.54 o 1 11 1 73969.34 83287.05 1175.55 o 2 11 1 1615.07 1756.51 44.59 o 3 11 1 29760.18 33054.09 633.68 o 4 11 1 642.55 627.71 45.04 o 0 12 1 79855.70 91988.69 1630.07 o 1 12 1 279.74 264.60 65.43 o 2 12 1 49096.35 56094.41 910.09 o 3 12 1 105.90 23.40 96.97 o 4 12 1 14308.71 13710.51 372.79 o 0 13 1 7.29 -5.45 138.56 o 1 13 1 3680.99 3995.49 72.56 o 2 13 1 8.49 56.46 102.32 o 3 13 1 1472.37 1623.05 35.66 o 4 13 1 6.62 1.06 52.75 o 0 14 1 34971.53 37767.33 863.21 o 1 14 1 16173.36 18008.24 319.84 o 2 14 1 21986.50 24606.74 369.32 o 3 14 1 7546.61 8069.08 96.92 o 0 15 1 9647.25 10983.50 554.66 o 1 15 1 10994.93 12122.66 219.69 o 2 15 1 6091.85 7079.56 238.76 o 3 15 1 4669.04 4909.06 99.58 o 0 16 1 608.26 693.50 87.64 o 1 16 1 2237.12 2393.87 59.05 o 2 16 1 378.63 484.06 60.68 o 3 16 1 980.81 929.36 45.90 o 0 17 1 5085.38 5411.97 199.21 o 1 17 1 11503.93 11814.38 207.14 o 2 17 1 3402.66 3511.14 118.41 o 3 17 1 5129.19 4907.74 102.42 o 0 18 1 6638.96 7194.11 175.23 o 1 18 1 1047.62 1102.99 47.65 o 2 18 1 4506.54 4602.80 82.91 o 3 18 1 401.71 373.17 48.14 o 0 19 1 714.89 621.08 120.89 o 1 19 1 3626.95 3475.32 63.85 o 2 19 1 506.67 464.96 58.65 o 0 20 1 445.73 264.06 161.88 o 1 20 1 59.04 -9.12 101.72 o 2 20 1 294.90 306.02 29.72 o 0 21 1 5407.92 5294.57 125.88 o 1 21 1 652.76 622.90 31.46 o 0 22 1 318.69 429.46 170.26 o 1 22 1 674.03 587.33 25.29 o 0 0 2 23309.49 16970.33 323.25 o 1 0 2 10660.12 10442.29 190.20 o 2 0 2 13319.17 10938.06 493.01 o 3 0 2 2995.24 3225.62 142.44 o 4 0 2 3437.59 3098.97 111.67 o 0 1 2 14972.25 10509.21 323.52 o 1 1 2 79535.27 64928.62 1375.22 o 2 1 2 7987.27 6220.94 155.87 o 3 1 2 28433.65 23593.62 911.08 o 4 1 2 1849.52 1614.12 72.20 o 0 2 2 4848.38 3849.35 213.37 o 1 2 2 11498.70 10100.74 327.97 o 2 2 2 2595.76 2359.79 92.58 o 3 2 2 4357.37 4281.90 168.11 o 4 2 2 603.12 601.62 58.77 o 0 3 2 7835.52 6319.24 1125.40 o 1 3 2 197368.30 190266.95 6814.13 o 2 3 2 3934.03 3491.73 95.60 o 3 3 2 67656.62 58725.07 2932.40 o 4 3 2 766.61 618.27 87.23 o 0 4 2 53070.07 49944.36 3387.83 o 1 4 2 28511.19 26394.11 956.36 o 2 4 2 28488.30 27063.40 1002.59 o 3 4 2 9202.47 8887.06 340.28 o 4 4 2 6653.65 5750.52 142.37 o 0 5 2 6966.18 6800.47 356.63 o 1 5 2 9.28 123.99 59.55 o 2 5 2 4058.12 4168.03 175.32 o 3 5 2 4.11 130.79 106.42 o 4 5 2 1143.68 1149.85 57.19 o 0 6 2 90132.61 96554.82 4496.33 o 1 6 2 6907.19 6325.08 148.74 o 2 6 2 52487.25 55620.28 2302.42 o 3 6 2 2497.98 2687.00 116.41 o 4 6 2 14339.62 12912.20 471.66 o 0 7 2 12635.50 12904.24 505.41 o 1 7 2 529.82 621.96 40.81 o 2 7 2 6817.25 7347.12 239.54 o 3 7 2 209.07 500.42 85.70 o 4 7 2 1544.64 1509.90 46.95 o 0 8 2 118.04 428.12 45.77 o 1 8 2 6523.65 6454.91 202.57 o 2 8 2 122.07 223.94 99.44 o 3 8 2 2194.00 2465.19 71.31 o 4 8 2 82.12 104.90 76.17 o 0 9 2 14035.58 14573.52 516.13 o 1 9 2 2373.10 2293.95 45.35 o 2 9 2 8781.82 9463.31 201.69 o 3 9 2 996.56 1042.45 45.68 o 4 9 2 2654.45 2511.28 102.92 o 0 10 2 16527.15 16880.16 541.04 o 1 10 2 735.88 697.49 33.53 o 2 10 2 9985.26 10323.66 260.20 o 3 10 2 224.91 276.36 72.24 o 4 10 2 2735.01 2560.75 78.31 o 0 11 2 15648.79 15969.11 424.63 o 1 11 2 623.68 654.42 70.86 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19 2 8559.83 8287.13 143.06 o 2 19 2 6534.71 6427.74 263.76 o 0 20 2 18812.26 18425.79 425.91 o 1 20 2 12.66 -5.64 93.00 o 2 20 2 12797.50 12067.16 188.86 o 0 21 2 1968.73 1747.75 83.01 o 1 21 2 1817.62 1574.83 63.62 o 0 22 2 16716.01 13993.26 369.50 o 0 0 3 19.59 -29.56 173.30 o 1 0 3 7675.33 6287.96 167.28 o 2 0 3 10.59 8.09 128.29 o 3 0 3 2531.92 2299.98 73.91 o 4 0 3 53.34 -45.30 118.67 o 0 1 3 6934.53 5633.87 100.10 o 1 1 3 42.08 132.89 60.41 o 2 1 3 3817.15 3442.92 53.45 o 3 1 3 17.88 -49.43 106.08 o 4 1 3 925.31 818.34 47.82 o 0 2 3 88576.48 77831.79 1807.88 o 1 2 3 18286.89 15050.36 235.47 o 2 2 3 51297.48 44732.27 889.34 o 3 2 3 6533.82 5703.62 139.17 o 4 2 3 13625.11 10653.27 541.16 o 0 3 3 7002.67 5741.41 105.45 o 1 3 3 232.44 204.30 62.08 o 2 3 3 3891.09 3458.99 82.37 o 3 3 3 70.09 -31.60 72.54 o 4 3 3 937.93 847.50 51.49 o 0 4 3 55651.29 48676.11 1969.80 o 1 4 3 114.32 108.26 58.57 o 2 4 3 31886.75 28698.79 717.38 o 3 4 3 96.27 44.58 106.42 o 4 4 3 8120.49 6900.04 296.36 o 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64.33 104.31 o 3 3 5 5803.56 6242.16 215.48 o 0 4 5 9393.40 9068.16 331.47 o 1 4 5 8.41 33.94 58.88 o 2 4 5 5825.67 6127.53 228.32 o 3 4 5 7.24 -10.83 56.51 o 0 5 5 8204.40 8094.34 284.48 o 1 5 5 52667.04 52371.61 803.15 o 2 5 5 5109.86 4943.31 94.73 o 3 5 5 23208.74 24167.53 753.50 o 0 6 5 1663.21 1680.22 58.06 o 1 6 5 1000.76 929.74 84.27 o 2 6 5 1077.18 1172.84 53.06 o 3 6 5 369.22 436.23 29.31 o 0 7 5 104.86 142.92 82.75 o 1 7 5 37349.55 35336.25 816.09 o 2 7 5 53.86 -23.22 97.30 o 3 7 5 15715.47 16765.48 644.99 o 0 8 5 66261.59 65502.05 2405.82 o 1 8 5 543.98 1018.75 75.96 o 2 8 5 42743.51 42892.12 1113.61 o 3 8 5 237.16 384.24 40.08 o 0 9 5 1461.80 1394.78 55.64 o 1 9 5 24069.46 23044.08 425.99 o 2 9 5 884.04 977.47 39.25 o 3 9 5 10517.43 11103.78 410.75 o 0 10 5 70.09 119.75 78.76 o 1 10 5 2086.49 2094.68 49.74 o 2 10 5 37.19 149.39 48.34 o 3 10 5 922.35 995.35 25.43 o 0 11 5 165.14 265.29 177.93 o 1 11 5 3625.74 3349.41 51.54 o 2 11 5 98.45 86.58 67.49 o 3 11 5 1784.18 2005.06 113.99 o 0 12 5 21416.25 21156.83 639.56 o 1 12 5 3740.65 3451.75 66.58 o 2 12 5 14519.10 14261.44 407.35 o 0 13 5 1613.62 1468.32 197.89 o 1 13 5 1078.15 1157.48 31.87 o 2 13 5 1025.88 996.64 29.64 o 0 14 5 62909.73 58166.31 2000.00 o 1 14 5 0.88 10.67 78.02 o 2 14 5 42157.18 42255.74 1072.22 o 0 15 5 1.04 -51.66 141.74 o 1 15 5 13228.89 12335.69 211.92 o 2 15 5 0.86 -7.41 72.34 o 0 16 5 1669.71 1641.48 99.84 o 1 16 5 1156.37 1106.03 33.53 o 0 17 5 195.86 138.31 125.46 o 1 17 5 160.46 108.99 32.07 o 0 18 5 91.14 104.25 98.91 o 0 0 6 66968.98 69454.15 4063.21 o 1 0 6 15447.75 15828.10 599.12 o 2 0 6 43590.70 48173.79 1898.09 o 3 0 6 7076.64 7904.36 338.79 o 0 1 6 70.70 -10.53 154.01 o 1 1 6 5605.33 5448.15 116.52 o 2 1 6 59.31 117.84 62.40 o 3 1 6 2497.26 2808.49 103.78 o 0 2 6 13594.30 13576.03 660.70 o 1 2 6 395.39 474.23 41.57 o 2 2 6 8690.50 9205.42 248.48 o 3 2 6 164.21 141.06 44.07 o 0 3 6 7936.38 7728.22 317.66 o 1 3 6 32702.40 33081.52 818.22 o 2 3 6 5369.37 5420.08 134.11 o 3 3 6 14866.15 16547.84 560.92 o 0 4 6 11006.52 11007.41 444.94 o 1 4 6 28.30 166.55 97.20 o 2 4 6 7429.76 8047.42 272.28 o 3 4 6 8.10 2.72 58.96 o 0 5 6 856.14 865.76 50.21 o 1 5 6 661.27 620.36 38.37 o 2 5 6 588.91 622.65 60.62 o 3 5 6 265.24 292.47 34.09 o 0 6 6 4711.15 4669.34 225.30 o 1 6 6 30.13 48.54 93.90 o 2 6 6 3158.33 3403.86 130.69 o 3 6 6 10.61 56.53 51.16 o 0 7 6 8684.45 8334.86 275.88 o 1 7 6 11859.36 12282.83 345.62 o 2 7 6 5881.18 6054.23 196.55 o 3 7 6 5316.61 5719.90 203.64 o 0 8 6 185.39 188.51 136.25 o 1 8 6 2233.24 2107.53 72.47 o 2 8 6 130.63 108.13 51.64 o 0 9 6 2254.56 2096.16 427.63 o 1 9 6 4425.26 4618.45 98.46 o 2 9 6 1492.41 1507.04 55.95 o 0 10 6 447.83 584.33 108.69 o 1 10 6 7504.26 7354.83 164.78 o 2 10 6 306.79 318.01 40.19 o 0 11 6 353.66 253.71 121.51 o 1 11 6 195.24 233.47 52.58 o 2 11 6 255.84 265.08 39.92 o 0 12 6 1500.33 1495.33 78.74 o 1 12 6 931.99 946.34 25.56 o 2 12 6 1009.78 1089.61 48.19 o 0 13 6 4276.33 3836.37 160.86 o 1 13 6 10937.31 10398.67 231.73 o 0 14 6 127.84 124.56 52.75 o 1 14 6 122.30 112.22 26.48 o 0 15 6 3758.38 3417.13 118.79 o 1 15 6 362.32 384.95 22.05 o 0 0 7 5.23 80.30 166.51 o 1 0 7 948.21 1007.85 42.03 o 2 0 7 2.78 4.76 90.02 o 0 1 7 1622.38 1724.81 71.64 o 1 1 7 1638.18 1606.05 41.03 o 2 1 7 1099.05 1147.00 26.57 o 0 2 7 3468.12 3703.77 134.56 o 1 2 7 1690.21 1843.05 58.17 o 2 2 7 2445.66 2653.17 86.86 o 0 3 7 2418.56 2521.52 92.57 o 1 3 7 355.44 288.01 46.44 o 2 3 7 1594.00 1770.48 72.68 o 0 4 7 19994.69 20340.66 1039.70 o 1 4 7 4149.05 4352.13 148.39 o 2 4 7 13526.80 14569.68 463.39 o 0 5 7 1500.72 1615.39 61.57 o 1 5 7 4986.82 5385.17 128.80 o 2 5 7 1026.75 1265.00 33.34 o 0 6 7 14360.56 14034.26 740.85 o 1 6 7 2345.58 2252.26 62.69 o 2 6 7 9620.44 9967.19 372.30 o 0 7 7 82.53 97.37 100.70 o 1 7 7 623.82 620.34 23.42 o 2 7 7 44.06 74.08 33.10 o 0 8 7 24079.76 24640.28 841.55 o 1 8 7 3816.32 4078.83 92.90 o 0 9 7 71.74 27.36 89.13 o 1 9 7 2444.77 2526.11 46.46 o 0 10 7 2766.80 2719.74 76.31 o 1 10 7 1944.76 1911.64 58.11 o 0 11 7 2171.16 2335.01 42.18 o 1 11 7 31194.86 32166.88 909.96 o 0 12 7 9312.87 9287.82 336.62 o 0 0 8 12316.17 11844.39 1267.63 o 1 0 8 2197.98 2379.34 117.60 o 0 1 8 6149.84 6262.38 255.40 o 1 1 8 17550.09 17699.92 557.51 o 0 2 8 26.57 10.94 77.18 o 1 2 8 1785.87 1790.39 52.96 o 0 3 8 243.97 266.76 43.13 o 0 4 8 4376.59 4632.02 98.79 o 0 5 8 666.61 614.80 32.54 o