#------------------------------------------------------------------------------ #$Date: 2022-01-07 00:36:30 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271881 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022503.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_2022503 _cell_angle_alpha 90.000 _cell_angle_beta 93.060 _cell_angle_gamma 90.000 _cell_length_a 8.4041 _cell_length_b 10.0681 _cell_length_c 16.2360 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file oc3012Ni_A_120Ksup4.hkl _cod_data_source_block Ni_A_120K _shelx_title ' TestM1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.40 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0 219.92 259.25 6.64 o 4 0 0 332.92 306.62 9.65 o 6 0 0 659.45 683.86 21.31 o 8 0 0 1136.87 1156.58 30.90 o 10 0 0 412.81 478.68 40.83 o 1 1 0 814.04 930.98 5.72 o 2 1 0 2194.04 2340.34 13.01 o 3 1 0 1904.03 1773.50 12.73 o 4 1 0 63.59 87.27 6.75 o 5 1 0 729.51 656.78 13.44 o 6 1 0 3.70 19.41 11.86 o 7 1 0 628.57 597.67 20.22 o 8 1 0 127.11 137.30 14.10 o 9 1 0 1025.59 927.84 27.14 o 10 1 0 171.95 193.85 21.61 o 0 2 0 57.42 66.39 4.09 o 1 2 0 2441.41 2668.80 15.98 o 2 2 0 3204.81 3418.71 21.83 o 3 2 0 1950.73 2060.14 13.01 o 4 2 0 5.66 9.58 5.65 o 5 2 0 7.69 27.68 7.85 o 6 2 0 2678.15 2701.69 27.49 o 7 2 0 102.69 117.60 12.43 o 8 2 0 264.97 291.17 16.95 o 9 2 0 0.32 -0.98 16.02 o 10 2 0 630.24 645.97 29.03 o 1 3 0 1704.69 1761.74 12.53 o 2 3 0 48.45 65.13 4.72 o 3 3 0 7117.92 7692.84 43.34 o 4 3 0 643.00 648.96 10.55 o 5 3 0 19.07 25.14 8.23 o 6 3 0 231.07 277.68 14.50 o 7 3 0 239.44 270.65 14.70 o 8 3 0 66.92 77.13 14.58 o 9 3 0 583.55 614.68 24.50 o 10 3 0 167.91 149.64 31.53 o 0 4 0 8086.10 8032.06 59.11 o 1 4 0 3074.28 3263.73 19.06 o 2 4 0 227.04 248.15 7.27 o 3 4 0 1461.85 1443.14 20.19 o 4 4 0 2035.66 1901.86 18.68 o 5 4 0 3.58 2.15 9.27 o 6 4 0 1109.11 1069.95 22.28 o 7 4 0 700.74 685.07 20.68 o 8 4 0 1099.38 1082.24 28.59 o 9 4 0 91.49 81.55 21.30 o 1 5 0 3703.08 3738.13 29.51 o 2 5 0 174.54 223.13 14.23 o 3 5 0 4327.55 4434.20 55.77 o 4 5 0 4.90 4.36 11.44 o 5 5 0 41.61 53.92 13.24 o 6 5 0 28.77 35.96 11.89 o 7 5 0 156.27 160.93 16.45 o 8 5 0 88.26 106.77 18.12 o 9 5 0 639.19 725.33 37.27 o 0 6 0 156.55 204.24 16.82 o 1 6 0 336.43 292.48 12.75 o 2 6 0 814.94 765.79 22.91 o 3 6 0 26.58 39.68 12.96 o 4 6 0 1039.95 1036.85 23.92 o 5 6 0 814.52 797.79 23.66 o 6 6 0 2502.74 2585.23 39.38 o 7 6 0 410.59 416.25 21.87 o 8 6 0 28.59 23.62 20.16 o 9 6 0 3.92 21.55 28.21 o 1 7 0 213.72 234.93 13.75 o 2 7 0 139.16 140.49 15.54 o 3 7 0 1847.04 1851.10 30.47 o 4 7 0 208.25 224.41 18.29 o 5 7 0 475.82 472.90 20.51 o 6 7 0 2.78 -0.44 15.45 o 7 7 0 1520.96 1652.78 36.70 o 8 7 0 39.09 21.77 20.80 o 0 8 0 1027.04 1034.21 40.69 o 1 8 0 370.54 368.69 17.27 o 2 8 0 790.24 841.62 25.28 o 3 8 0 3.85 -14.90 14.90 o 4 8 0 87.80 86.27 17.70 o 5 8 0 1.09 -0.52 15.88 o 6 8 0 197.60 206.65 20.39 o 7 8 0 180.04 173.33 21.63 o 8 8 0 141.32 129.94 29.30 o 1 9 0 57.46 50.92 15.38 o 2 9 0 171.92 184.28 19.55 o 3 9 0 190.56 185.71 19.49 o 4 9 0 353.26 341.86 25.28 o 5 9 0 616.63 705.91 33.15 o 6 9 0 0.67 -1.92 21.18 o 7 9 0 29.86 -17.04 24.25 o 0 10 0 704.33 808.93 37.13 o 1 10 0 49.63 59.66 19.64 o 2 10 0 189.71 213.88 22.31 o 3 10 0 112.27 102.84 26.51 o 4 10 0 1368.73 1434.33 34.74 o 5 10 0 118.61 124.30 23.47 o 6 10 0 36.99 21.51 25.65 o 1 11 0 232.26 265.13 36.87 o 2 11 0 23.80 -20.18 20.18 o 3 11 0 655.46 689.67 30.75 o 4 11 0 0.47 -17.76 29.02 o 5 11 0 154.32 141.39 29.22 o 0 12 0 1.77 -15.38 39.87 o 1 12 0 36.10 34.36 40.46 o 2 12 0 307.76 299.77 41.11 o 3 12 0 9.60 14.16 28.96 o -9 0 1 1109.01 1077.73 33.79 o -7 0 1 569.65 503.76 23.08 o -5 0 1 4378.72 4330.41 56.28 o -3 0 1 4272.52 4467.27 33.82 o -1 0 1 9777.98 9496.43 91.79 o 1 0 1 19060.96 19399.06 116.04 o 3 0 1 2167.76 2063.02 19.57 o 5 0 1 459.42 487.95 18.69 o 7 0 1 1008.72 980.59 25.91 o 9 0 1 54.85 53.26 29.14 o -10 1 1 302.12 328.28 20.28 o -9 1 1 22.40 9.16 15.11 o -8 1 1 1045.01 1051.88 21.34 o -7 1 1 965.84 877.37 18.63 o -6 1 1 876.61 896.48 16.90 o -5 1 1 962.22 1004.64 20.40 o -4 1 1 4849.88 4988.46 26.53 o -3 1 1 1566.93 1522.42 10.70 o -2 1 1 4054.30 4234.74 19.83 o -1 1 1 253.23 222.40 3.50 o 0 1 1 2185.22 2423.48 23.79 o 1 1 1 4617.37 4151.90 18.38 o 2 1 1 1445.28 1393.63 9.07 o 3 1 1 598.03 618.37 7.27 o 4 1 1 5040.67 5348.26 35.03 o 5 1 1 0.99 13.03 7.79 o 6 1 1 1642.35 1668.94 22.65 o 7 1 1 1.20 -11.80 11.80 o 8 1 1 1168.25 1152.83 26.20 o 9 1 1 328.60 366.15 18.90 o 10 1 1 62.77 39.49 25.87 o -10 2 1 18.52 -1.86 20.62 o -9 2 1 486.99 468.14 22.01 o -8 2 1 194.57 222.93 15.21 o -7 2 1 1631.49 1643.33 23.54 o -6 2 1 79.41 107.55 10.98 o -5 2 1 41.57 45.53 10.05 o -4 2 1 41.96 82.23 6.59 o -3 2 1 5437.55 5584.14 26.68 o -2 2 1 1984.60 2048.19 13.71 o -1 2 1 8.85 16.03 3.92 o 0 2 1 2483.28 2369.56 12.80 o 1 2 1 8342.58 8882.34 43.70 o 2 2 1 388.94 388.05 8.05 o 3 2 1 129.21 151.44 5.21 o 4 2 1 894.31 923.98 11.04 o 5 2 1 3750.53 3676.79 35.33 o 6 2 1 17.25 39.26 10.88 o 7 2 1 11.32 17.90 11.57 o 8 2 1 264.14 292.09 16.57 o 9 2 1 897.61 870.87 25.31 o 10 2 1 65.58 80.25 28.46 o -10 3 1 247.53 271.43 31.42 o -9 3 1 9.64 5.72 17.80 o -8 3 1 694.38 672.07 22.05 o -7 3 1 1770.08 1647.36 24.18 o -6 3 1 12.28 9.48 10.48 o -5 3 1 91.81 110.33 10.80 o -4 3 1 89.83 69.11 6.93 o -3 3 1 467.02 512.47 10.99 o -2 3 1 1233.34 1223.32 10.92 o -1 3 1 120.35 151.99 5.79 o 0 3 1 725.32 653.16 8.93 o 1 3 1 10.40 21.22 3.76 o 2 3 1 4601.95 4674.39 24.85 o 3 3 1 49.08 62.78 5.34 o 4 3 1 104.72 152.85 7.87 o 5 3 1 713.08 641.54 13.73 o 6 3 1 166.38 160.43 14.23 o 7 3 1 5.10 16.94 11.97 o 8 3 1 39.96 52.91 14.57 o 9 3 1 87.49 127.83 20.21 o 10 3 1 376.23 389.66 30.84 o -9 4 1 203.67 239.72 21.06 o -8 4 1 397.62 414.25 22.39 o -7 4 1 191.79 207.63 15.36 o -6 4 1 2343.26 2345.77 28.13 o -5 4 1 4345.98 4353.29 40.07 o -4 4 1 238.94 243.61 14.37 o -3 4 1 26.25 37.89 7.36 o -2 4 1 482.37 514.48 11.13 o -1 4 1 1632.31 1490.56 12.89 o 0 4 1 181.90 218.79 5.82 o 1 4 1 18.69 16.29 3.92 o 2 4 1 516.05 526.16 7.56 o 3 4 1 2095.69 1978.60 17.54 o 4 4 1 258.15 269.34 10.30 o 5 4 1 163.88 195.43 12.36 o 6 4 1 321.98 377.78 16.73 o 7 4 1 2383.75 2459.00 29.92 o 8 4 1 368.38 385.77 20.04 o 9 4 1 38.82 15.24 26.58 o -9 5 1 16.26 7.57 19.91 o -8 5 1 219.17 238.49 20.11 o -7 5 1 244.91 267.87 17.18 o -6 5 1 811.25 834.00 24.10 o -5 5 1 109.11 86.87 13.66 o -4 5 1 820.64 833.59 21.30 o -3 5 1 0.99 2.61 9.35 o -2 5 1 2421.10 2504.32 25.59 o -1 5 1 11.63 20.42 7.97 o 0 5 1 817.68 733.84 10.88 o 1 5 1 127.39 174.61 7.69 o 2 5 1 5596.69 5958.48 45.03 o 3 5 1 17.87 28.19 10.53 o 4 5 1 3716.87 3659.60 36.57 o 5 5 1 3.08 -9.38 10.14 o 6 5 1 31.27 32.11 12.36 o 7 5 1 36.85 47.16 14.44 o 8 5 1 985.71 990.86 28.40 o 9 5 1 94.66 42.17 34.73 o -9 6 1 42.37 15.70 28.55 o -8 6 1 154.69 154.45 19.67 o -7 6 1 718.04 715.25 24.71 o -6 6 1 130.28 167.42 17.78 o -5 6 1 1404.01 1427.44 32.46 o -4 6 1 763.97 719.49 21.07 o -3 6 1 3561.62 3508.94 39.35 o -2 6 1 1191.19 1175.95 20.20 o -1 6 1 438.39 437.70 12.96 o 0 6 1 290.87 309.38 13.01 o 1 6 1 1985.58 1892.45 20.64 o 2 6 1 1297.18 1347.40 22.15 o 3 6 1 1380.86 1377.04 33.19 o 4 6 1 77.30 85.98 13.61 o 5 6 1 2514.78 2506.95 33.03 o 6 6 1 0.15 -13.94 13.94 o 7 6 1 589.10 589.28 24.13 o 8 6 1 98.07 92.48 21.46 o 9 6 1 16.95 -9.59 29.74 o -8 7 1 585.88 657.05 48.15 o -7 7 1 8.11 14.20 17.39 o -6 7 1 249.36 241.18 20.04 o -5 7 1 495.99 480.01 22.98 o -4 7 1 103.51 115.87 16.27 o -3 7 1 0.01 -13.44 13.44 o -2 7 1 611.29 585.32 20.69 o -1 7 1 46.05 56.82 11.27 o 0 7 1 9.38 6.75 10.84 o 1 7 1 6.58 16.47 11.07 o 2 7 1 1038.38 1045.49 19.67 o 3 7 1 490.00 483.50 22.04 o 4 7 1 2.46 -9.82 13.68 o 5 7 1 244.67 276.65 17.71 o 6 7 1 806.12 861.13 26.69 o 7 7 1 0.42 -14.74 19.29 o 8 7 1 27.86 -6.55 26.25 o -8 8 1 144.58 141.92 26.50 o -7 8 1 677.33 650.90 42.43 o -6 8 1 159.60 183.53 18.87 o -5 8 1 35.81 61.50 17.67 o -4 8 1 14.76 -2.63 16.93 o -3 8 1 6.59 22.18 15.65 o -2 8 1 39.47 20.62 15.59 o -1 8 1 2325.15 2445.78 28.75 o 0 8 1 300.69 315.35 16.72 o 1 8 1 394.06 407.86 18.34 o 2 8 1 117.15 133.75 14.24 o 3 8 1 17.37 14.09 14.51 o 4 8 1 1352.24 1353.73 28.03 o 5 8 1 256.56 314.29 22.45 o 6 8 1 395.85 384.71 22.96 o 7 8 1 2.18 -1.55 19.71 o 8 8 1 137.70 127.86 31.40 o -7 9 1 31.89 68.91 33.93 o -6 9 1 632.81 709.91 32.20 o -5 9 1 66.92 28.37 20.71 o -4 9 1 1017.86 967.13 32.46 o -3 9 1 374.00 367.86 22.36 o -2 9 1 743.93 781.44 26.83 o -1 9 1 429.01 392.64 18.20 o 0 9 1 115.94 115.06 16.16 o 1 9 1 0.68 4.87 16.69 o 2 9 1 3.58 -0.01 15.54 o 3 9 1 12.07 12.48 15.61 o 4 9 1 2268.76 2321.55 39.75 o 5 9 1 0.49 54.55 22.78 o 6 9 1 252.63 208.64 23.19 o 7 9 1 17.97 -0.25 23.77 o -6 10 1 9.42 -5.55 24.47 o -5 10 1 517.92 537.71 47.33 o -4 10 1 123.21 166.61 26.02 o -3 10 1 39.42 62.70 25.39 o -2 10 1 202.29 222.53 21.65 o -1 10 1 683.18 666.24 26.12 o 0 10 1 1192.95 1243.05 26.25 o 1 10 1 167.60 215.68 18.56 o 2 10 1 361.14 362.70 24.73 o 3 10 1 199.96 224.86 32.56 o 4 10 1 0.05 -7.90 21.61 o 5 10 1 494.66 506.63 28.23 o 6 10 1 60.59 27.06 26.25 o -5 11 1 0.90 10.42 26.91 o -4 11 1 399.77 456.16 35.99 o -3 11 1 3.00 -4.35 23.01 o -2 11 1 474.73 460.43 35.85 o -1 11 1 58.12 28.17 26.05 o 0 11 1 513.72 541.10 42.32 o 1 11 1 171.80 181.51 21.52 o 2 11 1 445.53 476.77 31.84 o 3 11 1 15.46 -17.93 21.94 o 4 11 1 6.41 -19.57 23.41 o 5 11 1 0.80 16.25 25.59 o -3 12 1 103.81 94.68 29.22 o -2 12 1 16.63 -5.17 29.11 o -1 12 1 135.05 78.96 31.02 o 0 12 1 174.52 157.85 31.17 o 1 12 1 591.42 519.15 59.88 o 2 12 1 105.27 86.17 31.04 o 3 12 1 11.18 -24.38 26.62 o -10 0 2 290.08 322.73 29.10 o -8 0 2 957.82 887.82 26.26 o -6 0 2 1750.44 1638.52 26.87 o -4 0 2 930.57 989.77 14.94 o -2 0 2 26384.99 27727.55 154.48 o 0 0 2 11195.80 10694.71 211.82 o 2 0 2 8071.68 7938.02 51.76 o 4 0 2 1636.06 1634.82 26.04 o 6 0 2 1099.29 1002.67 22.10 o 8 0 2 399.58 442.79 28.00 o 10 0 2 1124.55 1174.49 63.96 o -10 1 2 63.62 73.75 18.98 o -9 1 2 499.69 536.07 19.48 o -8 1 2 313.47 348.84 15.98 o -7 1 2 17.85 15.90 11.00 o -6 1 2 718.96 714.90 16.03 o -5 1 2 215.33 257.76 11.31 o -4 1 2 111.77 164.09 6.41 o -3 1 2 7947.00 8279.20 38.26 o -2 1 2 152.52 143.41 4.14 o -1 1 2 2067.51 2210.09 13.38 o 0 1 2 129.94 81.57 2.28 o 1 1 2 424.88 420.75 5.39 o 2 1 2 308.76 261.10 6.47 o 3 1 2 587.28 510.27 6.88 o 4 1 2 714.14 732.81 11.32 o 5 1 2 2768.58 2825.66 24.85 o 6 1 2 54.40 62.21 11.93 o 7 1 2 1422.13 1415.67 30.18 o 8 1 2 640.14 574.26 21.74 o 9 1 2 1165.49 1158.81 46.48 o 10 1 2 0.66 2.90 23.86 o -10 2 2 8.74 -26.06 26.06 o -9 2 2 0.76 -17.81 17.81 o -8 2 2 488.45 490.67 18.82 o -7 2 2 371.91 386.53 16.10 o -6 2 2 611.98 633.45 16.39 o -5 2 2 249.27 282.56 10.44 o -4 2 2 2679.81 2670.87 20.76 o -3 2 2 3559.42 3932.16 20.25 o -2 2 2 304.47 303.40 6.27 o -1 2 2 5868.25 6107.86 32.82 o 0 2 2 1408.18 1374.52 9.87 o 1 2 2 3059.91 3090.69 15.59 o 2 2 2 6571.27 6767.77 31.95 o 3 2 2 240.30 248.80 5.99 o 4 2 2 6540.82 6589.73 40.47 o 5 2 2 517.25 537.32 14.29 o 6 2 2 420.47 402.70 16.17 o 7 2 2 54.82 64.79 16.90 o 8 2 2 3.38 10.48 15.11 o 9 2 2 35.06 17.51 20.44 o 10 2 2 55.06 2.09 28.17 o -10 3 2 20.14 -16.91 23.58 o -9 3 2 449.65 466.54 23.04 o -8 3 2 516.40 525.76 20.85 o -7 3 2 382.83 424.03 18.01 o -6 3 2 76.60 84.44 11.86 o -5 3 2 2423.35 2380.20 23.26 o -4 3 2 685.93 719.66 13.09 o -3 3 2 2946.22 3061.89 27.82 o -2 3 2 350.56 340.79 7.03 o -1 3 2 43.08 59.30 4.85 o 0 3 2 2002.27 2125.15 13.50 o 1 3 2 4139.46 3870.48 21.44 o 2 3 2 50.78 64.51 4.05 o 3 3 2 638.98 612.90 10.31 o 4 3 2 839.39 840.00 12.14 o 5 3 2 140.39 157.55 10.65 o 6 3 2 11.31 6.86 10.49 o 7 3 2 543.81 572.14 21.97 o 8 3 2 85.34 118.11 16.30 o 9 3 2 193.83 204.04 24.80 o 10 3 2 36.72 22.11 33.24 o -9 4 2 8.99 9.58 19.35 o -8 4 2 20.56 4.26 16.36 o -7 4 2 4.85 7.77 21.77 o -6 4 2 2108.13 2120.97 26.64 o -5 4 2 2.45 21.44 9.93 o -4 4 2 3.49 -5.14 8.69 o -3 4 2 2675.82 2849.47 29.42 o -2 4 2 2755.82 2552.74 23.58 o -1 4 2 440.78 508.85 8.23 o 0 4 2 1542.54 1627.36 11.67 o 1 4 2 1702.93 1649.52 11.62 o 2 4 2 3074.02 2863.68 20.29 o 3 4 2 1376.15 1469.44 15.09 o 4 4 2 10.73 26.41 7.60 o 5 4 2 71.22 84.78 9.12 o 6 4 2 2386.06 2488.29 31.46 o 7 4 2 136.09 152.04 14.55 o 8 4 2 1588.22 1526.83 28.24 o 9 4 2 141.25 156.43 25.03 o -9 5 2 60.77 51.48 27.41 o -8 5 2 231.73 229.22 19.80 o -7 5 2 1526.81 1483.06 30.91 o -6 5 2 139.98 169.57 23.80 o -5 5 2 608.03 612.65 24.18 o -4 5 2 256.38 267.96 14.37 o -3 5 2 1005.07 951.08 17.52 o -2 5 2 705.90 814.02 15.31 o -1 5 2 1365.79 1408.44 17.21 o 0 5 2 0.28 9.54 6.31 o 1 5 2 2501.27 2416.67 17.44 o 2 5 2 1267.95 1394.21 19.17 o 3 5 2 4829.37 5018.23 37.04 o 4 5 2 21.28 38.31 11.27 o 5 5 2 12.33 26.95 11.95 o 6 5 2 1302.02 1234.81 25.31 o 7 5 2 279.21 279.74 19.71 o 8 5 2 560.49 602.83 32.83 o 9 5 2 3.00 -22.49 27.07 o -9 6 2 178.55 137.73 25.30 o -8 6 2 338.79 377.95 23.15 o -7 6 2 199.33 164.38 26.84 o -6 6 2 54.39 54.10 15.41 o -5 6 2 208.05 208.20 17.24 o -4 6 2 597.60 530.14 18.28 o -3 6 2 953.51 992.66 20.24 o -2 6 2 1191.23 1269.58 20.45 o -1 6 2 300.04 280.87 14.12 o 0 6 2 158.08 108.72 9.01 o 1 6 2 1349.62 1344.97 17.17 o 2 6 2 819.96 827.42 16.14 o 3 6 2 900.42 841.16 17.38 o 4 6 2 2722.92 2722.67 29.97 o 5 6 2 851.84 851.06 18.61 o 6 6 2 421.72 427.46 19.46 o 7 6 2 249.52 253.25 19.27 o 8 6 2 162.59 158.37 25.30 o 9 6 2 42.17 34.10 38.87 o -8 7 2 1.59 -5.12 31.81 o -7 7 2 364.78 303.57 22.76 o -6 7 2 555.84 544.91 28.14 o -5 7 2 774.41 777.92 24.73 o -4 7 2 77.55 77.96 15.71 o -3 7 2 840.77 817.42 26.48 o -2 7 2 3.03 25.91 15.14 o -1 7 2 286.53 306.08 16.10 o 0 7 2 14.32 24.14 11.34 o 1 7 2 1129.25 1132.62 19.41 o 2 7 2 23.25 13.20 10.91 o 3 7 2 1251.02 1216.27 21.08 o 4 7 2 353.23 355.83 19.51 o 5 7 2 793.97 867.82 24.94 o 6 7 2 13.82 8.19 18.60 o 7 7 2 89.68 102.22 25.61 o 8 7 2 42.33 49.90 26.43 o -8 8 2 199.30 153.71 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