#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:52:10 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199203 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242242.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_2242242 _cell_angle_alpha 90.000 _cell_angle_beta 109.950 _cell_angle_gamma 90.000 _cell_length_a 7.5510 _cell_length_b 17.8689 _cell_length_c 12.6834 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7728 _cod_data_source_file is5472Isup2.hkl _cod_data_source_block I _shelx_title ' Ni' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.48 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 36088.68 40471.05 1381.02 o 3 0 0 4314.98 4657.90 125.77 o 4 0 0 2328.13 2236.10 64.74 o 5 0 0 212.35 186.27 16.18 o 6 0 0 30.73 47.68 9.80 o 7 0 0 11.98 15.82 7.16 o 8 0 0 14.77 7.73 7.26 o 9 0 0 22.69 29.67 18.46 o 1 1 0 255.87 502.85 17.45 o 2 1 0 28746.53 34311.88 568.72 o 3 1 0 499.62 597.58 80.58 o 4 1 0 784.42 744.35 23.75 o 5 1 0 312.77 285.23 13.17 o 6 1 0 218.68 205.16 8.35 o 7 1 0 76.39 83.89 8.29 o 8 1 0 253.80 298.67 15.36 o 9 1 0 4.04 6.71 7.94 o 1 2 0 768.45 680.59 10.85 o 2 2 0 69948.45 79576.32 1355.52 o 3 2 0 1322.55 1248.79 18.13 o 4 2 0 205.10 197.96 8.15 o 5 2 0 862.60 847.95 20.37 o 6 2 0 22.48 24.92 5.26 o 7 2 0 75.50 100.71 17.23 o 8 2 0 609.19 699.93 23.95 o 9 2 0 64.72 59.01 10.66 o 1 3 0 10.18 31.60 3.78 o 2 3 0 35463.55 40167.80 613.88 o 3 3 0 232.79 175.58 8.30 o 4 3 0 8732.36 9805.64 131.23 o 5 3 0 726.23 708.19 15.81 o 6 3 0 835.57 882.88 25.41 o 7 3 0 328.40 346.86 10.71 o 8 3 0 1024.72 1053.21 22.20 o 9 3 0 554.91 595.74 21.99 o 0 4 0 45.83 51.86 23.95 o 1 4 0 1109.79 1160.14 14.65 o 2 4 0 20.56 46.07 3.76 o 3 4 0 1759.20 1677.00 29.41 o 4 4 0 3993.84 4509.08 58.67 o 5 4 0 1319.88 1178.41 22.95 o 6 4 0 1127.58 1132.91 25.37 o 7 4 0 45.26 44.09 8.00 o 8 4 0 246.99 265.61 12.08 o 9 4 0 24.79 9.51 11.69 o 1 5 0 4450.05 4568.17 51.12 o 2 5 0 2308.51 2543.59 28.59 o 3 5 0 44.45 25.76 4.51 o 4 5 0 7736.05 8376.98 135.95 o 5 5 0 245.55 251.99 9.07 o 6 5 0 1568.44 1639.90 29.40 o 7 5 0 1219.27 1228.67 29.15 o 8 5 0 8.57 12.12 4.55 o 0 6 0 4757.50 5121.25 82.41 o 1 6 0 83.26 86.55 4.35 o 2 6 0 9.30 25.24 3.17 o 3 6 0 967.15 998.84 14.66 o 4 6 0 227.99 259.55 9.02 o 5 6 0 79.29 64.36 6.70 o 6 6 0 143.20 170.52 11.62 o 7 6 0 40.38 42.20 7.77 o 8 6 0 126.65 124.45 12.78 o 1 7 0 11298.98 11985.84 145.32 o 2 7 0 37.95 49.55 4.55 o 3 7 0 2055.44 1741.20 23.48 o 4 7 0 1866.13 1852.88 30.28 o 5 7 0 547.12 551.96 14.35 o 6 7 0 1386.06 1462.32 29.12 o 7 7 0 263.54 238.16 12.78 o 8 7 0 6.53 6.89 11.38 o 0 8 0 88.00 61.50 6.63 o 1 8 0 0.25 9.24 3.67 o 2 8 0 2.36 4.52 3.34 o 3 8 0 2319.39 2287.31 28.18 o 4 8 0 25.02 23.83 5.01 o 5 8 0 120.62 105.22 6.73 o 6 8 0 707.57 665.71 16.72 o 7 8 0 15.14 22.82 6.55 o 8 8 0 113.50 118.09 24.45 o 1 9 0 5193.74 5257.55 73.24 o 2 9 0 246.56 226.14 10.85 o 3 9 0 509.59 484.23 10.03 o 4 9 0 1310.90 1326.05 22.88 o 5 9 0 34.90 29.84 5.97 o 6 9 0 1323.08 1375.58 41.18 o 7 9 0 700.80 587.42 39.73 o 8 9 0 409.25 445.86 29.61 o 0 10 0 13.11 17.26 6.60 o 1 10 0 2053.38 2078.91 38.11 o 2 10 0 1118.16 1203.90 18.33 o 3 10 0 1670.46 1620.69 23.95 o 4 10 0 148.15 169.33 7.37 o 5 10 0 1476.99 1472.52 26.59 o 6 10 0 22.37 25.93 4.87 o 7 10 0 668.82 775.49 36.05 o 8 10 0 575.47 618.74 40.24 o 1 11 0 62.95 91.83 5.91 o 2 11 0 1976.59 1988.08 28.29 o 3 11 0 147.88 122.81 7.51 o 4 11 0 1037.66 965.09 16.56 o 5 11 0 258.54 238.09 10.59 o 6 11 0 565.99 505.46 42.87 o 7 11 0 524.92 532.39 48.65 o 8 11 0 313.13 427.34 39.05 o 0 12 0 10915.01 11857.16 215.09 o 1 12 0 258.98 316.03 15.25 o 2 12 0 2939.75 2766.29 43.29 o 3 12 0 2299.85 2425.18 34.63 o 4 12 0 953.01 883.16 17.57 o 5 12 0 1621.87 1482.92 43.25 o 6 12 0 5.85 3.01 3.31 o 7 12 0 430.67 469.23 35.95 o 1 13 0 458.00 504.77 11.23 o 2 13 0 19.01 -1.25 4.13 o 3 13 0 0.14 -1.20 5.40 o 4 13 0 93.45 84.20 6.94 o 5 13 0 39.89 30.98 6.22 o 6 13 0 82.32 91.72 22.55 o 7 13 0 121.94 126.67 29.91 o 0 14 0 5936.48 5534.16 109.67 o 1 14 0 11.02 40.53 9.07 o 2 14 0 4773.96 4870.04 66.53 o 3 14 0 655.24 591.69 17.71 o 4 14 0 710.14 675.76 28.29 o 5 14 0 1518.56 1621.84 38.67 o 6 14 0 3.08 7.88 10.69 o 7 14 0 221.35 233.69 27.92 o 1 15 0 19.26 22.19 14.35 o 2 15 0 297.13 275.63 12.48 o 3 15 0 400.01 428.85 59.62 o 4 15 0 129.42 124.97 15.43 o 5 15 0 35.67 138.29 53.80 o 6 15 0 509.09 574.11 34.10 o 0 16 0 1310.38 1380.97 39.46 o 1 16 0 265.12 339.71 36.34 o 2 16 0 1191.77 1103.44 21.67 o 3 16 0 327.83 295.93 15.63 o 4 16 0 260.15 162.56 25.25 o 5 16 0 510.28 562.31 26.98 o 6 16 0 191.95 233.34 22.60 o 1 17 0 463.87 446.63 16.59 o 2 17 0 71.90 81.28 10.03 o 3 17 0 227.14 185.58 15.80 o 4 17 0 1210.81 1108.35 82.52 o 5 17 0 24.52 8.63 12.34 o 6 17 0 586.09 628.46 29.35 o 0 18 0 235.90 240.37 20.38 o 1 18 0 116.33 124.07 10.43 o 2 18 0 27.93 22.25 7.11 o 3 18 0 412.35 347.15 31.23 o 4 18 0 88.14 94.15 16.73 o 5 18 0 27.54 16.71 12.20 o 1 19 0 2253.68 2315.06 41.01 o 2 19 0 426.38 439.21 22.39 o 3 19 0 548.02 493.13 43.00 o 4 19 0 598.00 578.37 33.68 o 5 19 0 0.05 11.20 18.15 o 0 20 0 8.78 10.43 10.68 o 1 20 0 44.62 40.66 9.26 o 2 20 0 105.99 92.79 13.08 o 3 20 0 23.02 20.29 6.69 o 4 20 0 26.34 13.54 14.60 o 1 21 0 1175.40 1177.54 55.46 o 2 21 0 200.12 167.99 19.12 o 3 21 0 646.16 713.87 30.78 o 0 22 0 214.07 181.29 21.23 o 1 22 0 1.72 2.44 6.12 o 2 22 0 65.51 44.73 8.99 o -9 1 1 34.78 25.06 8.28 o -8 1 1 1741.81 1872.71 29.69 o -7 1 1 742.48 772.10 16.89 o -6 1 1 1630.11 1739.87 27.61 o -5 1 1 3085.25 3071.06 43.36 o -4 1 1 106.33 90.49 5.44 o -3 1 1 2019.86 1891.81 76.53 o -2 1 1 8783.10 9903.12 139.01 o -1 1 1 1850.65 2001.90 27.77 o 1 1 1 97.98 87.79 4.76 o 2 1 1 71.17 59.44 5.81 o 3 1 1 4602.44 4675.17 77.94 o 4 1 1 14.02 18.75 4.89 o 5 1 1 2201.98 2196.89 45.97 o 6 1 1 209.95 212.62 10.66 o 7 1 1 1296.30 1358.69 25.24 o 8 1 1 3.46 3.17 4.71 o -9 2 1 158.15 150.89 14.90 o -8 2 1 6.83 9.11 6.09 o -7 2 1 1.23 -1.22 5.12 o -6 2 1 294.48 301.68 9.28 o -5 2 1 299.69 311.33 12.14 o -4 2 1 3214.14 3430.21 50.44 o -3 2 1 1785.32 1779.61 109.82 o -2 2 1 21076.85 22884.51 318.25 o -1 2 1 38.38 86.22 3.85 o 1 2 1 19436.56 20930.45 315.52 o 2 2 1 191.54 208.00 18.52 o 3 2 1 558.14 564.31 11.68 o 4 2 1 1879.84 1915.66 30.64 o 5 2 1 54.63 63.30 8.89 o 6 2 1 734.40 739.71 19.46 o 7 2 1 34.43 31.93 6.73 o 8 2 1 95.87 67.81 12.55 o -9 3 1 18.82 19.74 11.36 o -8 3 1 265.07 266.65 12.04 o -7 3 1 21.24 23.48 6.47 o -6 3 1 3.79 10.38 5.91 o -5 3 1 1561.48 1520.47 26.65 o -4 3 1 4943.97 4960.26 84.37 o -3 3 1 6061.93 6811.38 99.13 o -2 3 1 26250.41 28634.16 376.49 o -1 3 1 1874.46 1940.26 21.98 o 0 3 1 11829.68 12841.78 149.21 o 1 3 1 2447.75 2830.48 43.73 o 2 3 1 7030.57 7286.72 88.31 o 3 3 1 296.13 316.70 8.24 o 4 3 1 698.12 610.52 11.74 o 5 3 1 650.69 600.39 13.22 o 6 3 1 5.19 15.04 6.19 o 7 3 1 276.55 281.09 14.93 o 8 3 1 537.30 575.14 35.73 o -9 4 1 11.22 10.82 7.85 o -8 4 1 39.17 46.04 6.51 o -7 4 1 632.54 592.91 19.37 o -6 4 1 2565.46 2643.67 49.10 o -5 4 1 12.07 14.55 6.28 o -4 4 1 16432.90 18211.37 338.14 o -3 4 1 1582.78 1420.20 18.69 o -2 4 1 15007.86 17152.38 210.75 o -1 4 1 29284.44 33158.84 490.68 o 0 4 1 465.87 507.96 10.65 o 1 4 1 106.12 121.29 4.82 o 2 4 1 2256.36 2416.22 50.29 o 3 4 1 2744.30 2668.89 32.79 o 4 4 1 111.83 166.92 6.08 o 5 4 1 42.30 51.73 6.05 o 6 4 1 121.44 117.19 9.49 o 7 4 1 23.75 20.11 7.34 o 8 4 1 606.18 610.91 17.84 o -9 5 1 18.60 25.66 8.20 o -8 5 1 152.39 154.33 10.29 o -7 5 1 43.54 42.45 8.94 o -6 5 1 1260.58 1276.81 26.78 o -5 5 1 344.84 402.11 13.05 o -4 5 1 9845.16 10816.77 150.82 o -3 5 1 52.28 66.40 4.97 o -2 5 1 4951.63 4907.17 54.57 o -1 5 1 113.78 62.78 3.90 o 0 5 1 1022.61 831.80 12.36 o 1 5 1 936.38 1023.04 12.62 o 2 5 1 7799.47 7963.07 137.92 o 3 5 1 589.27 582.58 9.99 o 4 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155.13 169.91 6.75 o 5 7 1 297.92 321.20 21.23 o 6 7 1 20.00 16.03 5.27 o 7 7 1 488.93 403.97 19.73 o 8 7 1 0.47 5.99 28.99 o -8 8 1 1410.91 1329.94 82.64 o -7 8 1 1485.92 1488.07 40.63 o -6 8 1 4828.97 4912.50 79.25 o -5 8 1 18.90 23.90 4.98 o -4 8 1 3818.91 3696.54 46.65 o -3 8 1 224.91 250.43 7.95 o -2 8 1 2595.63 2761.65 33.34 o -1 8 1 2901.21 3448.59 41.57 o 0 8 1 1470.12 1519.90 21.86 o 1 8 1 16.62 31.63 4.47 o 2 8 1 582.22 576.92 9.86 o 3 8 1 330.29 260.35 8.60 o 4 8 1 4473.69 4285.22 53.46 o 5 8 1 433.19 410.53 19.97 o 6 8 1 2659.17 2568.95 40.90 o 7 8 1 35.18 126.88 84.22 o 8 8 1 451.03 554.51 37.63 o -8 9 1 542.10 506.95 46.25 o -7 9 1 17.26 16.45 7.11 o -6 9 1 32.97 30.58 6.31 o -5 9 1 243.47 239.77 10.93 o -4 9 1 945.60 866.63 15.11 o -3 9 1 546.90 551.51 11.17 o -2 9 1 5361.67 4977.03 153.47 o -1 9 1 348.07 451.86 9.57 o 0 9 1 3501.45 3640.47 43.96 o 1 9 1 1405.95 1798.57 24.25 o 2 9 1 4036.40 3817.25 47.03 o 3 9 1 134.25 129.10 5.23 o 4 9 1 1272.50 1179.11 17.25 o 5 9 1 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6 11 1 2.42 1.18 8.41 o 7 11 1 23.05 44.23 17.79 o -8 12 1 9.66 10.84 14.82 o -7 12 1 62.54 61.78 18.22 o -6 12 1 4.25 3.68 5.32 o -5 12 1 277.24 255.88 9.73 o -4 12 1 25.85 19.20 4.89 o -3 12 1 112.68 78.82 6.21 o -2 12 1 638.70 599.85 14.01 o -1 12 1 414.32 344.46 10.19 o 0 12 1 15.11 25.94 6.28 o 1 12 1 370.41 309.81 9.81 o 2 12 1 471.77 426.72 11.62 o 3 12 1 976.01 1006.37 18.54 o 4 12 1 43.23 26.12 4.42 o 5 12 1 48.17 44.61 12.77 o 6 12 1 1.12 2.13 10.73 o 7 12 1 8.25 8.50 16.69 o -7 13 1 737.10 804.85 54.53 o -6 13 1 144.93 138.07 21.81 o -5 13 1 1377.67 1317.31 60.56 o -4 13 1 136.28 122.96 9.05 o -3 13 1 870.99 849.47 19.78 o -2 13 1 280.43 302.85 10.77 o -1 13 1 656.27 636.97 21.85 o 0 13 1 1506.22 1466.95 23.95 o 1 13 1 1.45 6.13 4.81 o 2 13 1 789.26 835.11 16.84 o 3 13 1 2334.34 2222.71 31.58 o 4 13 1 995.72 991.45 34.59 o 5 13 1 2081.05 2274.12 50.70 o 6 13 1 130.18 107.79 19.86 o 7 13 1 939.74 1150.61 41.26 o -7 14 1 12.11 17.66 27.42 o -6 14 1 127.80 135.74 18.53 o -5 14 1 146.68 109.94 12.28 o -4 14 1 7.38 10.37 6.44 o -3 14 1 0.12 42.18 18.77 o -2 14 1 347.60 358.73 19.45 o -1 14 1 58.65 74.71 9.71 o 0 14 1 39.85 53.90 7.40 o 1 14 1 629.04 614.22 15.06 o 2 14 1 171.47 173.23 9.78 o 3 14 1 336.08 351.66 40.73 o 4 14 1 59.16 40.98 9.41 o 5 14 1 9.40 1.45 10.62 o 6 14 1 195.91 155.41 23.83 o 7 14 1 1.39 -3.85 14.53 o -7 15 1 197.21 191.12 26.91 o -6 15 1 359.05 403.55 24.45 o -5 15 1 1348.38 1352.84 50.20 o -4 15 1 14.27 9.64 6.08 o -3 15 1 1628.27 1630.00 30.10 o -2 15 1 776.73 760.26 17.36 o -1 15 1 165.01 346.77 50.98 o 0 15 1 1452.85 1513.14 26.12 o 1 15 1 176.99 216.45 36.62 o 2 15 1 1359.91 1314.38 74.75 o 3 15 1 797.52 720.99 30.18 o 4 15 1 13.19 10.85 3.19 o 5 15 1 1423.21 1560.20 42.59 o 6 15 1 21.83 34.23 16.20 o -6 16 1 107.25 85.69 22.66 o -5 16 1 12.24 6.48 4.95 o -4 16 1 986.03 929.19 36.01 o -3 16 1 987.70 952.09 31.71 o -2 16 1 1067.26 1031.90 22.58 o -1 16 1 1952.84 1932.81 32.51 o 0 16 1 323.43 422.89 27.87 o 1 16 1 2612.02 2620.54 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