#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:06:11 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020797.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_2020797 _cell_angle_alpha 90.000 _cell_angle_beta 111.349 _cell_angle_gamma 90.000 _cell_length_a 9.3324 _cell_length_b 10.7540 _cell_length_c 12.2892 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7290 _cod_data_source_file yp3133Isup2.hkl _cod_data_source_block I _shelx_title ' final_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.52 _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 0 268.69 233.47 9.40 o 4 0 0 390.54 342.85 13.88 o 6 0 0 1.21 -1.00 12.16 o 8 0 0 444.60 447.70 46.13 o 10 0 0 657.34 786.51 71.56 o 1 1 0 9533.44 9079.34 80.38 o 2 1 0 997.78 1073.19 10.31 o 3 1 0 994.76 934.36 11.19 o 4 1 0 22.09 28.28 4.74 o 5 1 0 2218.07 2203.54 23.94 o 6 1 0 8.55 18.76 8.05 o 7 1 0 1021.76 962.48 23.18 o 8 1 0 73.42 111.76 13.95 o 9 1 0 13.70 25.76 18.78 o 10 1 0 4.85 -26.13 26.13 o 11 1 0 1294.20 1416.42 76.56 o 0 2 0 4923.06 5056.19 42.70 o 1 2 0 1707.40 1693.43 14.26 o 2 2 0 512.19 551.89 8.86 o 3 2 0 70.64 92.94 5.74 o 4 2 0 4360.48 4369.68 50.79 o 5 2 0 824.22 862.91 15.20 o 6 2 0 40.98 55.45 7.65 o 7 2 0 20.24 14.25 9.01 o 8 2 0 325.70 321.94 27.13 o 9 2 0 178.92 284.99 48.17 o 10 2 0 242.10 218.98 31.63 o 11 2 0 93.49 111.02 44.09 o 1 3 0 5474.96 5412.67 41.29 o 2 3 0 27.58 58.56 4.71 o 3 3 0 3380.97 3504.21 31.57 o 4 3 0 687.96 670.93 14.05 o 5 3 0 52.78 69.58 7.47 o 6 3 0 339.36 360.94 14.34 o 7 3 0 54.95 74.37 10.73 o 8 3 0 1042.77 1040.58 30.21 o 9 3 0 76.29 111.60 32.59 o 10 3 0 42.12 75.90 37.77 o 11 3 0 1832.72 1915.36 69.15 o 0 4 0 17989.14 17564.53 135.77 o 1 4 0 1690.81 1697.42 18.04 o 2 4 0 744.21 800.60 12.77 o 3 4 0 3590.61 3543.54 36.58 o 4 4 0 98.37 107.72 9.68 o 5 4 0 3.58 -1.42 6.19 o 6 4 0 433.09 463.83 24.24 o 7 4 0 403.50 335.06 18.19 o 8 4 0 261.24 275.61 26.49 o 9 4 0 272.25 303.26 31.09 o 10 4 0 193.50 181.25 32.79 o 11 4 0 12.65 72.82 43.70 o 1 5 0 5377.15 5484.29 48.47 o 2 5 0 5375.90 5609.59 53.89 o 3 5 0 2814.67 2868.48 32.35 o 4 5 0 681.80 713.76 15.80 o 5 5 0 113.10 130.20 18.08 o 6 5 0 0.93 -11.47 17.84 o 7 5 0 106.21 105.02 23.17 o 8 5 0 439.94 423.97 51.00 o 9 5 0 89.55 120.08 32.10 o 10 5 0 391.35 598.69 126.56 o 11 5 0 826.85 1055.28 127.27 o 0 6 0 1958.25 1971.02 47.11 o 1 6 0 487.14 473.38 18.18 o 2 6 0 357.31 358.20 15.72 o 3 6 0 1123.42 1054.55 21.10 o 4 6 0 2138.02 2239.40 29.67 o 5 6 0 0.04 3.49 9.66 o 6 6 0 47.64 51.75 21.61 o 7 6 0 421.27 527.99 42.67 o 8 6 0 534.88 528.22 53.71 o 9 6 0 606.35 561.74 49.03 o 10 6 0 153.52 259.80 63.52 o 1 7 0 176.56 175.23 18.18 o 2 7 0 421.88 411.26 18.30 o 3 7 0 1055.15 1032.34 27.31 o 4 7 0 70.78 91.12 9.97 o 5 7 0 14.87 8.11 11.27 o 6 7 0 215.64 212.88 28.03 o 7 7 0 8.87 30.30 46.84 o 8 7 0 446.25 529.48 46.93 o 9 7 0 99.81 63.63 36.97 o 10 7 0 106.81 198.25 47.27 o 0 8 0 2986.26 3017.05 68.61 o 1 8 0 797.12 860.16 29.20 o 2 8 0 601.45 614.11 27.39 o 3 8 0 1364.13 1250.62 36.97 o 4 8 0 182.27 156.41 28.54 o 5 8 0 0.04 25.75 16.65 o 6 8 0 542.45 478.97 81.15 o 7 8 0 3.09 46.05 30.86 o 8 8 0 102.13 118.34 52.59 o 9 8 0 373.22 317.96 109.49 o 10 8 0 10.68 38.44 76.88 o 1 9 0 27.71 0.96 15.95 o 2 9 0 2244.08 2260.93 46.63 o 3 9 0 1194.90 1126.34 45.62 o 4 9 0 1304.96 1263.56 36.24 o 5 9 0 468.44 377.69 51.94 o 6 9 0 4.46 55.93 29.18 o 7 9 0 0.95 51.33 32.69 o 8 9 0 181.91 211.25 58.78 o 9 9 0 466.12 448.30 50.75 o 0 10 0 0.66 -7.95 25.66 o 1 10 0 1190.03 1120.11 39.06 o 2 10 0 110.12 110.55 20.96 o 3 10 0 1434.80 1472.00 61.40 o 4 10 0 1.00 -9.34 25.81 o 5 10 0 3.82 50.01 36.14 o 6 10 0 265.90 274.18 37.18 o 7 10 0 52.25 83.20 35.97 o 8 10 0 69.28 103.49 43.93 o 1 11 0 380.49 372.10 30.85 o 2 11 0 757.28 745.47 78.26 o 3 11 0 113.94 124.31 32.34 o 4 11 0 22.97 19.05 32.79 o 5 11 0 586.08 535.05 48.16 o 6 11 0 156.56 123.15 41.17 o 7 11 0 196.75 195.68 43.79 o 0 12 0 411.72 510.76 80.87 o 1 12 0 31.43 56.82 29.52 o 2 12 0 245.27 266.68 38.81 o 3 12 0 278.07 272.26 47.00 o 4 12 0 173.27 194.21 48.80 o 5 12 0 19.57 16.20 38.64 o 6 12 0 221.17 395.98 61.46 o 1 13 0 48.42 67.95 29.91 o 2 13 0 374.47 246.43 53.25 o 3 13 0 191.15 179.76 45.99 o 4 13 0 2.39 -0.92 70.38 o 5 13 0 876.73 843.83 67.68 o 0 14 0 527.75 493.07 124.14 o 1 14 0 71.91 54.73 40.39 o 2 14 0 473.26 419.23 70.83 o 3 14 0 25.39 -11.89 49.62 o -11 0 1 1232.33 1263.00 88.39 o -9 0 1 812.95 879.42 51.45 o -7 0 1 1033.88 1076.81 69.76 o -5 0 1 656.19 671.36 20.92 o -3 0 1 6702.39 6648.87 65.50 o 1 0 1 31157.71 28082.49 175.80 o 3 0 1 1.24 0.09 6.35 o 5 0 1 178.85 216.18 18.49 o 7 0 1 5052.33 5220.21 76.02 o 9 0 1 109.22 76.28 30.28 o 11 0 1 725.68 989.48 91.59 o -12 1 1 423.80 440.73 49.07 o -11 1 1 88.07 56.41 37.62 o -10 1 1 125.60 107.64 26.43 o -9 1 1 247.40 235.00 28.14 o -8 1 1 674.81 678.16 35.23 o -7 1 1 0.18 5.92 10.30 o -6 1 1 338.06 305.48 22.98 o -5 1 1 29.42 37.88 7.61 o -4 1 1 14303.83 14315.71 86.08 o -3 1 1 482.66 498.84 8.72 o -2 1 1 1392.03 1321.61 11.82 o -1 1 1 20.00 28.80 2.91 o 1 1 1 1.71 2.95 2.88 o 2 1 1 277.68 322.46 7.13 o 3 1 1 22.11 12.67 4.15 o 4 1 1 150.31 150.69 7.59 o 5 1 1 26.81 18.52 6.65 o 6 1 1 1116.66 1122.30 23.00 o 7 1 1 805.36 814.71 24.30 o 8 1 1 4432.98 4291.98 48.23 o 9 1 1 24.88 16.50 16.96 o 10 1 1 359.45 366.98 29.98 o 11 1 1 128.63 149.52 39.45 o -12 2 1 39.98 62.13 48.22 o -11 2 1 854.04 783.19 66.67 o -10 2 1 0.84 26.02 25.32 o -9 2 1 173.18 334.27 55.81 o -8 2 1 6.48 14.42 10.39 o -7 2 1 1224.02 1213.15 20.25 o -6 2 1 215.08 268.70 11.24 o -5 2 1 1203.82 1235.36 16.54 o -4 2 1 175.03 203.26 8.45 o -3 2 1 6946.81 6708.36 51.69 o -2 2 1 1753.45 1736.33 18.56 o -1 2 1 29.18 20.98 3.39 o 0 2 1 4606.75 4520.08 39.96 o 1 2 1 633.03 536.68 9.51 o 2 2 1 663.77 729.90 10.81 o 3 2 1 10.61 7.69 4.49 o 4 2 1 35.40 69.96 7.06 o 5 2 1 72.34 69.51 8.57 o 6 2 1 23.90 28.99 9.41 o 7 2 1 1770.96 1713.77 38.24 o 8 2 1 1.78 -0.57 16.72 o 9 2 1 188.68 240.89 28.36 o 10 2 1 0.46 -23.42 33.23 o 11 2 1 988.04 989.20 63.41 o -11 3 1 73.28 124.17 49.61 o -10 3 1 0.41 3.84 28.07 o -9 3 1 177.88 173.51 26.00 o -8 3 1 20.99 8.15 12.86 o -7 3 1 463.45 487.78 15.59 o -6 3 1 340.73 324.28 14.16 o -5 3 1 172.12 157.61 15.21 o -4 3 1 4304.48 3939.00 60.16 o -3 3 1 1487.40 1477.14 22.32 o -2 3 1 431.39 437.00 8.25 o -1 3 1 1078.70 982.96 13.93 o 0 3 1 4705.96 4617.58 30.96 o 1 3 1 71.77 67.16 5.31 o 2 3 1 117.26 142.12 6.91 o 3 3 1 20.79 2.92 4.52 o 4 3 1 1225.04 1211.88 20.51 o 5 3 1 478.66 499.89 16.09 o 6 3 1 74.87 102.87 10.74 o 7 3 1 179.60 192.67 17.43 o 8 3 1 1126.68 1104.20 37.64 o 9 3 1 493.88 490.98 45.30 o 10 3 1 200.96 245.59 47.15 o 11 3 1 198.73 220.31 36.46 o -11 4 1 240.27 246.86 37.12 o -10 4 1 24.12 2.21 27.25 o -9 4 1 14.37 18.49 23.81 o -8 4 1 152.67 137.07 22.33 o -7 4 1 240.18 237.46 21.90 o -6 4 1 742.52 829.52 31.15 o -5 4 1 963.50 924.76 28.45 o -4 4 1 17.66 17.12 12.95 o -3 4 1 3990.62 4004.26 49.40 o -2 4 1 5103.71 5026.16 33.72 o -1 4 1 321.50 287.09 9.35 o 0 4 1 1295.43 1283.72 15.77 o 1 4 1 2765.01 2853.06 24.75 o 2 4 1 675.21 661.88 13.97 o 3 4 1 41.03 50.98 6.67 o 4 4 1 2475.87 2649.58 28.04 o 5 4 1 1932.45 2011.13 28.98 o 6 4 1 132.89 150.53 16.48 o 7 4 1 2385.41 2278.90 42.90 o 8 4 1 574.87 595.86 104.93 o 9 4 1 70.68 95.44 37.89 o 10 4 1 508.53 575.81 84.40 o 11 4 1 385.35 464.97 51.51 o -11 5 1 284.76 283.60 48.93 o -10 5 1 26.17 0.46 39.29 o -9 5 1 82.98 105.09 39.26 o -8 5 1 75.09 63.40 31.72 o -7 5 1 665.13 659.95 40.05 o -6 5 1 740.44 687.60 35.35 o -5 5 1 1091.08 1121.50 37.64 o -4 5 1 2919.13 2896.49 52.71 o -3 5 1 2142.71 2109.83 25.93 o -2 5 1 462.16 450.75 20.92 o -1 5 1 4058.80 4111.87 43.44 o 0 5 1 7798.23 7813.82 88.66 o 1 5 1 0.11 -4.21 6.16 o 2 5 1 25.72 28.07 6.95 o 3 5 1 2852.82 2812.44 36.59 o 4 5 1 188.33 162.97 12.36 o 5 5 1 687.67 672.93 20.00 o 6 5 1 27.26 25.07 11.44 o 7 5 1 149.04 134.29 40.97 o 8 5 1 1520.83 1413.94 59.86 o 9 5 1 610.24 558.38 50.15 o 10 5 1 477.09 486.78 85.61 o -11 6 1 114.28 22.49 60.93 o -10 6 1 3.33 43.69 52.98 o -9 6 1 71.89 50.04 34.25 o -8 6 1 616.96 566.29 46.58 o -7 6 1 1377.96 1325.12 50.84 o -6 6 1 544.69 567.77 36.94 o -5 6 1 643.25 647.49 38.52 o -4 6 1 0.04 -0.06 15.57 o -3 6 1 1816.82 1726.55 25.97 o -2 6 1 1639.75 1544.64 30.25 o -1 6 1 470.30 487.23 16.65 o 0 6 1 789.34 777.18 25.29 o 1 6 1 261.59 273.64 19.81 o 2 6 1 55.52 60.80 9.87 o 3 6 1 0.85 1.10 8.49 o 4 6 1 1037.69 1062.60 22.58 o 5 6 1 5.43 -2.05 7.98 o 6 6 1 254.34 263.32 19.54 o 7 6 1 772.75 817.59 69.19 o 8 6 1 351.45 328.55 36.76 o 9 6 1 66.92 70.93 41.48 o 10 6 1 226.06 279.59 45.16 o -10 7 1 74.49 99.29 56.59 o -9 7 1 12.55 37.76 42.14 o -8 7 1 39.94 42.04 30.24 o -7 7 1 117.59 189.71 49.82 o -6 7 1 374.90 394.07 35.06 o -5 7 1 467.31 550.91 36.64 o -4 7 1 1404.23 1308.45 23.62 o -3 7 1 915.13 921.55 30.90 o -2 7 1 120.25 127.87 11.85 o -1 7 1 2693.86 2728.24 51.33 o 0 7 1 707.27 737.73 24.99 o 1 7 1 86.14 85.54 13.48 o 2 7 1 35.42 28.19 13.32 o 3 7 1 35.74 29.83 14.39 o 4 7 1 469.67 445.79 19.97 o 5 7 1 128.47 135.41 15.56 o 6 7 1 22.32 26.41 23.22 o 7 7 1 12.73 34.21 26.95 o 8 7 1 423.97 415.18 50.34 o 9 7 1 667.68 923.00 82.26 o 10 7 1 241.49 326.62 50.09 o -10 8 1 0.09 -7.27 48.49 o -9 8 1 596.23 527.87 50.39 o -8 8 1 439.02 422.90 52.41 o -7 8 1 184.01 195.13 32.35 o -6 8 1 959.55 925.33 47.65 o -5 8 1 74.25 83.37 22.93 o -4 8 1 35.02 49.65 10.95 o -3 8 1 684.30 672.48 22.33 o -2 8 1 567.74 567.04 28.21 o -1 8 1 635.19 568.63 25.89 o 0 8 1 71.44 85.08 15.35 o 1 8 1 328.06 374.41 23.99 o 2 8 1 103.64 95.85 16.84 o 3 8 1 381.43 354.00 30.85 o 4 8 1 1618.93 1632.00 37.04 o 5 8 1 3695.19 3691.64 56.47 o 6 8 1 150.23 160.05 28.95 o 7 8 1 8.94 -16.61 36.76 o 8 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31.47 o 5 10 1 414.95 394.04 46.16 o 6 10 1 167.04 162.05 37.03 o 7 10 1 23.08 53.73 37.69 o 8 10 1 427.31 324.91 47.78 o -8 11 1 23.72 51.00 44.09 o -7 11 1 659.77 724.47 70.14 o -6 11 1 981.07 1049.80 66.94 o -5 11 1 196.78 209.32 39.28 o -4 11 1 0.12 11.64 29.15 o -3 11 1 151.14 123.74 27.61 o -2 11 1 5.45 9.66 21.66 o -1 11 1 444.68 481.73 34.60 o 0 11 1 30.41 58.25 21.87 o 1 11 1 0.01 -23.87 23.87 o 2 11 1 476.05 488.12 36.88 o 3 11 1 123.20 99.92 25.32 o 4 11 1 16.31 -29.98 29.98 o 5 11 1 632.81 745.05 61.89 o 6 11 1 63.26 60.23 38.41 o 7 11 1 161.56 80.47 88.76 o -7 12 1 72.42 64.27 52.03 o -6 12 1 395.39 317.87 54.06 o -5 12 1 55.60 113.77 40.64 o -4 12 1 20.07 66.14 36.97 o -3 12 1 12.42 47.35 32.72 o -2 12 1 1086.57 1148.32 49.04 o -1 12 1 0.20 -28.85 28.85 o 0 12 1 2.45 -20.46 25.02 o 1 12 1 181.59 112.41 34.27 o 2 12 1 3.11 -6.31 25.47 o 3 12 1 332.95 370.84 41.14 o 4 12 1 72.36 102.73 39.31 o 5 12 1 635.73 567.35 124.58 o 6 12 1 122.86 84.60 48.20 o -5 13 1 140.49 205.62 46.33 o -4 13 1 60.53 94.53 43.65 o -3 13 1 169.27 78.27 40.95 o -2 13 1 9.62 -28.39 35.85 o -1 13 1 292.21 273.95 38.11 o 0 13 1 8.61 1.61 34.96 o 1 13 1 0.29 8.41 29.90 o 2 13 1 1166.08 1144.24 67.37 o 3 13 1 13.03 10.48 39.81 o 4 13 1 82.23 131.43 43.30 o 5 13 1 42.36 241.77 64.33 o -3 14 1 89.03 64.01 46.59 o -2 14 1 173.27 161.04 47.24 o -1 14 1 19.23 25.50 39.33 o 0 14 1 8.93 3.06 40.50 o 1 14 1 1201.75 1247.18 73.68 o 2 14 1 2.66 -43.12 43.12 o 3 14 1 337.20 494.05 70.01 o -12 0 2 11.29 122.42 67.19 o -10 0 2 172.01 235.46 56.95 o -8 0 2 1990.54 1930.77 55.84 o -6 0 2 435.32 438.34 19.74 o -4 0 2 19012.64 18870.75 145.40 o -2 0 2 14082.83 13351.13 99.99 o 0 0 2 34.52 48.66 4.82 o 2 0 2 1724.67 1958.27 20.69 o 4 0 2 4263.69 4126.65 47.54 o 6 0 2 38.34 28.70 13.80 o 8 0 2 4178.65 4162.01 65.75 o 10 0 2 564.33 594.48 72.47 o -12 1 2 8.75 31.62 45.08 o -11 1 2 5.23 35.97 34.09 o -10 1 2 3.24 11.15 28.81 o -9 1 2 80.84 56.71 15.49 o -8 1 2 281.14 217.86 28.94 o -7 1 2 2766.67 2683.27 35.67 o -6 1 2 11.05 32.66 7.48 o -5 1 2 1084.01 1097.71 17.16 o -4 1 2 3.83 10.82 4.35 o -3 1 2 6877.98 6805.84 41.58 o -2 1 2 1896.57 1899.02 15.60 o -1 1 2 1398.20 1501.67 11.78 o 0 1 2 248.45 261.53 8.35 o 1 1 2 93.98 118.33 5.43 o 2 1 2 124.23 155.08 6.22 o 3 1 2 3966.66 3913.02 27.33 o 4 1 2 465.96 487.17 13.74 o 5 1 2 755.18 785.44 19.15 o 6 1 2 43.55 51.86 10.92 o 7 1 2 2164.29 2176.63 33.67 o 8 1 2 380.48 371.80 19.91 o 9 1 2 59.92 54.41 20.84 o 10 1 2 48.26 67.42 26.03 o 11 1 2 150.87 108.68 41.89 o -12 2 2 37.16 80.94 91.45 o -11 2 2 29.37 127.07 66.32 o -10 2 2 143.55 140.67 26.57 o -9 2 2 217.03 246.10 26.30 o -8 2 2 695.66 679.29 19.87 o -7 2 2 117.00 129.63 10.69 o -6 2 2 2607.45 2644.58 25.48 o -5 2 2 41.78 30.39 8.09 o -4 2 2 6373.51 6241.89 56.70 o -3 2 2 788.08 847.97 14.79 o -2 2 2 9062.50 9335.25 50.61 o -1 2 2 1120.42 1233.19 12.36 o 0 2 2 239.38 249.04 6.87 o 1 2 2 1038.59 1126.57 12.70 o 2 2 2 402.89 390.09 10.58 o 3 2 2 252.21 293.32 10.13 o 4 2 2 2891.74 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