#------------------------------------------------------------------------------ #$Date: 2019-10-25 07:02:28 +0300 (Fri, 25 Oct 2019) $ #$Revision: 219510 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021796.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_2021796 _cell_angle_alpha 90.000 _cell_angle_beta 95.356 _cell_angle_gamma 90.000 _cell_length_a 6.5569 _cell_length_b 19.1663 _cell_length_c 20.2946 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.7798 _cod_data_source_file cu31572sup3.hkl _cod_data_source_block 2 _shelx_title ' RAC5_I132_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.19 _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 1 0 0 3714.47 3630.83 197.97 o 4 0 0 3175.19 2946.85 56.25 o 5 0 0 202.17 249.36 33.53 o 6 0 0 3620.56 3938.84 81.10 o 7 0 0 416.27 559.71 21.48 o 1 1 0 9919.42 10850.94 280.97 o 2 1 0 4660.67 4426.80 173.10 o 3 1 0 281.27 361.22 26.69 o 4 1 0 361.58 357.85 8.53 o 5 1 0 133.33 136.50 16.34 o 6 1 0 5937.97 6269.72 83.13 o 7 1 0 245.28 268.88 10.76 o 0 2 0 12373.76 11172.94 605.39 o 1 2 0 4333.89 4180.86 93.98 o 2 2 0 5215.93 5412.70 120.93 o 3 2 0 3555.02 3561.72 144.48 o 4 2 0 9203.55 8637.29 111.34 o 5 2 0 41.79 37.21 8.72 o 6 2 0 353.55 368.86 11.58 o 7 2 0 275.62 346.27 12.60 o 1 3 0 12497.74 12310.15 298.84 o 2 3 0 7143.67 6887.23 154.75 o 3 3 0 10765.78 10800.85 418.28 o 4 3 0 244.46 263.63 8.36 o 5 3 0 5552.18 5464.25 76.98 o 6 3 0 98.85 111.38 9.19 o 7 3 0 301.65 348.63 15.53 o 0 4 0 22639.38 23282.64 1261.36 o 1 4 0 36529.04 36623.54 986.11 o 2 4 0 2013.20 1933.97 53.32 o 3 4 0 24127.65 22482.03 701.36 o 4 4 0 1014.76 1058.52 18.07 o 5 4 0 1966.80 1946.77 30.23 o 6 4 0 5359.93 5470.53 240.80 o 7 4 0 42.71 39.57 13.46 o 8 4 0 86.89 68.14 26.78 o 1 5 0 1452.92 1444.32 42.60 o 2 5 0 2101.12 1868.74 60.86 o 3 5 0 2605.01 2415.91 85.66 o 4 5 0 516.97 512.57 10.99 o 5 5 0 5683.88 5515.34 75.35 o 6 5 0 758.04 796.75 18.53 o 7 5 0 30.50 9.08 16.43 o 8 5 0 158.98 176.46 29.57 o 0 6 0 342.37 331.28 18.94 o 1 6 0 3748.85 3597.98 106.67 o 2 6 0 8772.83 8610.38 217.00 o 3 6 0 9508.13 9390.87 420.93 o 4 6 0 6189.12 5869.67 76.98 o 5 6 0 587.81 647.42 15.57 o 6 6 0 525.78 563.09 16.65 o 7 6 0 508.99 593.85 26.93 o 8 6 0 493.11 453.36 44.54 o 1 7 0 2058.43 2233.04 57.92 o 2 7 0 1533.49 1405.08 51.28 o 3 7 0 8775.76 8966.81 294.76 o 4 7 0 94.61 151.47 7.12 o 5 7 0 103.35 113.61 9.03 o 6 7 0 1191.13 1191.04 29.59 o 7 7 0 685.03 840.18 31.57 o 0 8 0 33200.97 33407.71 1047.10 o 1 8 0 1256.67 1237.90 36.82 o 2 8 0 2241.66 2280.11 73.53 o 3 8 0 20919.97 19433.55 657.69 o 4 8 0 371.43 352.37 10.92 o 5 8 0 4371.76 4187.72 70.42 o 6 8 0 3043.60 3017.71 60.85 o 7 8 0 845.97 826.62 41.89 o 1 9 0 68.29 92.89 9.46 o 2 9 0 16490.13 16436.81 537.37 o 3 9 0 125.52 96.16 10.24 o 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23.71 o 0 14 0 10.43 -6.49 12.12 o 1 14 0 1194.75 1241.12 46.78 o 2 14 0 444.44 504.86 32.17 o 3 14 0 2575.52 2486.15 68.04 o 4 14 0 4433.98 4161.92 86.11 o 5 14 0 72.82 59.57 16.20 o 6 14 0 29.87 28.45 10.89 o 1 15 0 50.61 43.70 16.33 o 2 15 0 268.67 252.49 26.66 o 3 15 0 392.03 426.51 22.14 o 4 15 0 311.14 380.43 16.74 o 5 15 0 17.15 30.18 13.80 o 6 15 0 398.29 453.44 24.12 o 0 16 0 14794.28 15266.62 822.43 o 1 16 0 16.59 10.89 13.02 o 2 16 0 102.13 95.18 13.60 o 3 16 0 402.49 380.17 19.38 o 4 16 0 1216.38 1265.85 37.98 o 5 16 0 267.94 315.94 23.96 o 6 16 0 288.71 274.50 33.11 o 1 17 0 2668.13 2702.23 108.68 o 2 17 0 159.24 171.04 21.87 o 3 17 0 441.60 488.09 23.77 o 4 17 0 684.34 704.89 51.44 o 5 17 0 27.73 29.83 15.70 o 1 18 0 336.58 367.52 25.17 o 2 18 0 5483.29 5512.46 173.42 o 3 18 0 663.42 660.69 37.43 o 4 18 0 964.79 954.69 34.31 o 5 18 0 132.12 150.50 22.95 o 1 19 0 590.59 605.12 36.86 o 2 19 0 135.32 158.53 19.22 o 3 19 0 448.17 458.85 75.35 o 4 19 0 39.78 44.21 15.51 o 5 19 0 46.38 32.59 12.98 o 0 20 0 216.32 190.99 29.05 o 1 20 0 29.48 32.91 13.80 o 2 20 0 3655.14 3754.25 279.75 o 3 20 0 9.13 9.92 11.14 o 4 20 0 29.89 24.46 11.30 o 1 21 0 12.25 -1.13 14.20 o 2 21 0 46.71 35.61 9.73 o 3 21 0 219.26 174.58 28.75 o 4 21 0 2.06 14.64 20.63 o 0 22 0 111.47 85.24 12.02 o 1 22 0 188.17 176.47 11.67 o 2 22 0 546.40 574.46 40.37 o 3 22 0 554.57 619.94 53.73 o 1 23 0 165.45 138.99 12.44 o 2 23 0 24.22 24.24 9.95 o 0 24 0 70.67 69.95 11.22 o 1 24 0 20.10 10.97 8.49 o -7 1 1 4925.46 5170.24 77.79 o -6 1 1 1071.53 1132.07 21.47 o -5 1 1 88.56 86.58 9.43 o -4 1 1 54.54 54.02 5.05 o -3 1 1 5394.36 4943.05 195.88 o -2 1 1 734.38 750.20 23.29 o -1 1 1 36601.00 37019.73 1987.03 o 0 1 1 129.20 139.11 5.28 o 2 1 1 7601.33 7861.03 303.32 o 3 1 1 8383.71 8084.63 319.55 o 4 1 1 2691.91 2915.84 39.61 o 5 1 1 117.26 118.54 7.75 o 6 1 1 1751.27 1885.05 30.25 o 7 1 1 3149.53 3282.08 49.74 o -7 2 1 640.05 625.26 19.60 o -6 2 1 430.37 457.75 13.04 o -5 2 1 68.61 75.75 8.28 o -4 2 1 4500.66 4613.85 62.50 o -3 2 1 1569.03 1544.26 68.77 o -2 2 1 8761.45 8764.47 238.99 o -1 2 1 3544.62 3463.80 78.55 o 0 2 1 4.94 13.39 4.05 o 1 2 1 235.82 286.93 11.81 o 2 2 1 2432.28 2554.41 65.22 o 3 2 1 288.92 308.92 30.70 o 4 2 1 957.94 992.63 19.80 o 5 2 1 75.78 71.09 7.35 o 6 2 1 31.56 36.46 8.69 o 7 2 1 357.46 402.39 13.90 o -7 3 1 1167.90 1291.49 31.43 o -6 3 1 114.16 112.47 8.95 o -5 3 1 66.72 80.22 8.44 o -4 3 1 2529.25 2645.72 44.97 o -3 3 1 8768.55 8308.25 262.15 o -2 3 1 7059.52 7059.68 146.40 o -1 3 1 4549.97 4600.87 128.73 o 0 3 1 236.72 293.17 11.52 o 1 3 1 520.11 498.87 18.77 o 2 3 1 54.07 79.73 6.87 o 3 3 1 5689.52 5203.73 207.35 o 4 3 1 232.63 230.68 7.69 o 5 3 1 157.59 158.77 8.20 o 6 3 1 275.47 279.57 11.45 o 7 3 1 1769.76 1929.00 46.58 o -8 4 1 187.08 189.44 35.56 o -7 4 1 10.68 7.68 11.62 o -6 4 1 707.56 757.74 31.15 o -5 4 1 410.06 405.17 11.85 o -4 4 1 4045.52 4078.10 59.41 o -3 4 1 6.13 17.47 4.58 o -2 4 1 4463.20 4931.77 125.52 o -1 4 1 30.66 59.46 7.76 o 0 4 1 8.52 14.77 4.48 o 1 4 1 2080.90 2101.37 63.29 o 2 4 1 4246.24 4472.23 114.24 o 3 4 1 5400.81 5363.61 208.00 o 4 4 1 318.41 335.40 9.61 o 5 4 1 448.76 441.07 12.67 o 6 4 1 501.26 528.21 19.88 o 7 4 1 598.79 592.40 29.19 o -8 5 1 231.71 156.72 28.26 o -7 5 1 743.53 775.16 33.01 o -6 5 1 20.17 44.92 8.67 o -5 5 1 2149.26 2105.84 33.05 o -4 5 1 686.23 666.11 13.80 o -3 5 1 2270.03 2199.82 80.14 o -2 5 1 25231.06 26482.40 720.94 o -1 5 1 20459.79 21078.82 510.82 o 0 5 1 7942.09 8104.45 201.82 o 1 5 1 2318.20 2441.16 74.13 o 2 5 1 6330.24 6396.13 162.29 o 3 5 1 13357.46 12633.62 400.05 o 4 5 1 5.55 18.84 5.05 o 5 5 1 104.33 133.62 8.41 o 6 5 1 27.19 28.05 9.43 o 7 5 1 167.69 148.34 17.31 o -8 6 1 15.31 10.51 24.20 o -7 6 1 132.45 153.64 17.41 o -6 6 1 269.21 268.29 13.30 o -5 6 1 359.00 389.55 12.47 o -4 6 1 614.23 574.11 12.36 o -3 6 1 310.25 297.26 22.23 o -2 6 1 84.27 131.50 12.57 o -1 6 1 680.23 732.71 23.35 o 0 6 1 6269.38 6522.92 164.00 o 1 6 1 3644.42 3687.15 98.32 o 2 6 1 6279.16 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1 302.58 297.99 18.89 o 0 13 1 3191.04 3288.85 106.63 o 1 13 1 934.97 902.75 35.01 o 2 13 1 881.49 865.30 44.93 o 3 13 1 5133.33 4780.35 168.06 o 4 13 1 1803.42 1708.45 40.76 o 5 13 1 110.80 109.46 15.39 o 6 13 1 196.90 197.69 17.72 o 7 13 1 518.34 478.18 24.61 o -6 14 1 297.25 298.65 18.69 o -5 14 1 7.25 -3.93 21.51 o -4 14 1 216.95 215.30 12.75 o -3 14 1 255.80 245.01 16.14 o -2 14 1 29.37 43.56 12.26 o -1 14 1 716.23 702.29 31.01 o 0 14 1 27.19 18.30 9.30 o 1 14 1 4419.19 4268.53 138.10 o 2 14 1 93.76 86.80 15.47 o 3 14 1 2058.15 1853.89 53.17 o 4 14 1 1019.71 890.58 26.21 o 5 14 1 129.55 111.51 15.34 o 6 14 1 265.86 253.73 20.76 o -6 15 1 125.70 143.23 20.02 o -5 15 1 30.52 28.28 12.54 o -4 15 1 1296.07 1220.76 31.70 o -3 15 1 3539.36 3579.22 96.28 o -2 15 1 1712.14 1676.09 60.53 o -1 15 1 236.28 207.87 17.26 o 0 15 1 1723.45 1599.96 57.55 o 1 15 1 6470.60 6536.59 252.14 o 2 15 1 2281.96 2148.70 64.23 o 3 15 1 182.80 165.14 14.48 o 4 15 1 1529.54 1374.66 41.40 o 5 15 1 2282.40 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699.93 789.61 33.57 o 4 18 1 1546.07 1499.19 44.27 o 5 18 1 9.14 6.48 10.12 o -5 19 1 1332.27 1344.78 84.17 o -4 19 1 73.24 98.50 16.12 o -3 19 1 1398.15 1674.95 101.27 o -2 19 1 54.25 60.41 16.26 o -1 19 1 375.71 384.01 53.13 o 0 19 1 270.07 272.52 25.75 o 1 19 1 2022.84 1959.69 66.55 o 2 19 1 16.77 20.51 14.47 o 3 19 1 182.17 183.70 24.10 o 4 19 1 175.55 205.01 27.65 o 5 19 1 1994.77 1997.50 115.98 o -4 20 1 150.66 131.52 21.52 o -3 20 1 39.28 42.96 10.97 o -2 20 1 88.49 91.97 13.43 o -1 20 1 197.74 180.61 16.32 o 0 20 1 1824.39 2073.08 85.95 o 1 20 1 901.92 883.97 70.68 o 2 20 1 486.87 496.44 24.42 o 3 20 1 1112.77 1166.16 35.91 o 4 20 1 9.16 0.68 11.77 o -4 21 1 457.91 455.21 40.23 o -3 21 1 59.02 42.63 9.59 o -2 21 1 22.87 38.98 9.80 o -1 21 1 154.04 127.18 14.51 o 0 21 1 56.36 19.51 11.88 o 1 21 1 3226.63 2981.38 178.35 o 2 21 1 176.82 145.48 15.78 o 3 21 1 58.86 44.64 8.72 o 4 21 1 9.79 11.41 20.97 o -3 22 1 71.13 53.10 24.82 o -2 22 1 2.95 5.05 8.77 o -1 22 1 206.23 185.03 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