#------------------------------------------------------------------------------ #$Date: 2016-11-06 04:34:14 +0200 (Sun, 06 Nov 2016) $ #$Revision: 187986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020660.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_2020660 _cell_angle_alpha 90.000 _cell_angle_beta 105.191 _cell_angle_gamma 90.000 _cell_length_a 14.8441 _cell_length_b 13.2872 _cell_length_c 21.0311 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ky3103Isup2.hkl _cod_data_source_block I _shelx_title ' 1zjzm6 I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.09 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 4 0 0 14633.91 12504.17 1233.56 o 6 0 0 27999.36 26985.78 2129.95 o 8 0 0 26188.11 23095.19 1455.61 o 10 0 0 610.97 772.80 89.11 o 12 0 0 150.97 171.80 49.38 o 14 0 0 505.70 422.48 87.94 o 16 0 0 433.02 382.16 43.12 o 1 1 0 26.51 30.78 9.78 o 3 1 0 25522.81 23347.54 1338.73 o 5 1 0 10264.82 11792.99 515.77 o 7 1 0 458.08 397.65 23.14 o 9 1 0 2153.47 2166.76 113.11 o 11 1 0 244.42 214.46 39.04 o 13 1 0 100.21 111.03 27.78 o 15 1 0 1.82 0.85 25.59 o 17 1 0 74.30 99.05 28.81 o 0 2 0 7095.64 8903.42 584.06 o 2 2 0 106114.51 108124.76 5337.04 o 4 2 0 62832.20 53351.86 2001.31 o 6 2 0 8235.82 6920.19 432.63 o 8 2 0 45.69 78.79 20.29 o 10 2 0 923.06 983.75 108.45 o 12 2 0 3255.79 3111.46 113.89 o 14 2 0 250.74 253.90 29.40 o 16 2 0 59.88 64.69 29.73 o 1 3 0 107.86 108.98 12.22 o 3 3 0 2066.04 2119.43 57.94 o 5 3 0 1408.98 1450.23 41.17 o 7 3 0 3876.07 3665.76 127.47 o 9 3 0 43.80 104.71 27.95 o 11 3 0 488.71 467.19 34.94 o 13 3 0 47.91 55.03 22.11 o 15 3 0 253.11 247.47 41.12 o 17 3 0 12.57 20.50 31.81 o 0 4 0 9802.08 8410.56 491.21 o 2 4 0 7582.84 8199.54 227.67 o 4 4 0 1722.82 1603.15 98.27 o 6 4 0 9456.63 9562.39 321.64 o 8 4 0 5.29 6.30 12.38 o 10 4 0 232.41 243.67 19.23 o 12 4 0 104.55 100.89 27.15 o 14 4 0 66.36 86.19 30.32 o 16 4 0 0.49 1.81 28.84 o 1 5 0 27163.86 25174.62 822.45 o 3 5 0 2272.17 4624.83 318.06 o 5 5 0 3265.08 3155.54 99.53 o 7 5 0 3454.62 3048.64 95.90 o 9 5 0 144.41 168.28 15.56 o 11 5 0 583.60 825.39 73.82 o 13 5 0 28.94 26.68 24.71 o 15 5 0 0.45 0.74 37.03 o 0 6 0 111.66 114.82 22.58 o 2 6 0 1293.96 1121.32 32.05 o 4 6 0 784.40 796.12 66.08 o 6 6 0 1347.00 1192.62 49.59 o 8 6 0 10.02 5.73 13.03 o 10 6 0 564.30 498.38 39.73 o 12 6 0 238.31 403.60 65.30 o 14 6 0 0.49 -0.58 37.72 o 16 6 0 30.24 25.42 44.36 o 1 7 0 1475.84 1475.94 51.13 o 3 7 0 1672.08 1965.55 48.76 o 5 7 0 2743.91 2940.46 41.91 o 7 7 0 1197.01 1294.40 49.05 o 9 7 0 1208.53 1342.04 94.54 o 11 7 0 438.46 416.93 54.44 o 13 7 0 88.09 83.56 42.70 o 15 7 0 45.36 48.92 56.56 o 0 8 0 1970.15 1864.95 43.24 o 2 8 0 10.23 11.08 15.33 o 4 8 0 1283.58 1159.56 82.05 o 6 8 0 62.23 37.64 19.39 o 8 8 0 22.54 58.27 33.83 o 10 8 0 0.91 19.58 49.28 o 12 8 0 342.58 352.73 45.62 o 14 8 0 1.60 10.34 46.63 o 1 9 0 2730.11 2611.22 63.46 o 3 9 0 482.50 731.60 59.28 o 5 9 0 60.57 61.70 22.26 o 7 9 0 2243.45 1996.11 80.00 o 9 9 0 560.06 515.98 37.76 o 11 9 0 28.43 46.21 40.60 o 13 9 0 13.71 15.02 47.73 o 0 10 0 317.78 385.96 65.36 o 2 10 0 750.35 700.17 30.87 o 4 10 0 404.51 442.89 32.26 o 6 10 0 363.65 366.31 25.92 o 8 10 0 0.01 3.94 23.58 o 10 10 0 553.15 701.22 75.88 o 12 10 0 82.62 82.04 43.87 o 14 10 0 119.53 107.23 49.95 o 1 11 0 691.11 932.12 57.43 o 3 11 0 46.01 59.03 38.00 o 5 11 0 802.87 702.39 84.95 o 7 11 0 9.38 10.69 33.89 o 9 11 0 476.99 448.90 46.90 o 11 11 0 345.30 312.20 65.50 o 13 11 0 100.86 100.80 56.72 o 0 12 0 3546.37 3750.45 78.94 o 2 12 0 450.09 440.32 37.28 o 4 12 0 198.98 170.92 66.33 o 6 12 0 304.61 358.50 34.70 o 8 12 0 77.39 121.77 50.78 o 10 12 0 0.07 21.91 75.67 o 12 12 0 112.64 112.60 56.49 o 1 13 0 90.65 100.34 38.63 o 3 13 0 52.03 49.59 46.70 o 5 13 0 249.60 263.32 45.47 o 7 13 0 163.52 148.91 39.99 o 9 13 0 57.65 47.67 59.67 o 0 14 0 28.41 30.39 87.07 o 2 14 0 6.24 1.46 47.14 o 4 14 0 0.62 16.76 47.71 o 6 14 0 40.80 35.66 42.36 o 8 14 0 1.88 6.43 59.81 o 1 15 0 141.76 123.10 75.27 o 3 15 0 135.55 144.52 42.82 o 5 15 0 83.39 86.29 44.85 o 7 15 0 59.26 62.83 49.78 o 0 16 0 281.53 221.47 127.10 o 2 16 0 3.54 13.15 77.53 o -16 1 1 456.57 446.73 40.27 o -14 1 1 461.07 407.87 51.08 o -12 1 1 965.61 934.50 33.97 o -10 1 1 5481.82 6891.30 277.46 o -8 1 1 38234.45 33855.40 1708.15 o -6 1 1 11108.98 11764.83 514.64 o -4 1 1 49690.14 75007.20 9852.12 o -2 1 1 28.98 24.54 16.49 o 0 1 1 438.99 631.68 32.74 o 2 1 1 4102.74 3553.13 314.38 o 4 1 1 26211.62 22859.52 1217.01 o 6 1 1 321.74 298.60 24.17 o 8 1 1 462.75 422.98 50.89 o 10 1 1 1415.35 1366.81 82.33 o 12 1 1 167.78 207.93 69.74 o 14 1 1 277.23 272.50 32.63 o 16 1 1 12.69 47.92 30.03 o -17 2 1 10.38 7.75 29.94 o -15 2 1 0.65 0.58 25.19 o -13 2 1 5.96 10.66 24.37 o -11 2 1 416.65 408.17 21.90 o -9 2 1 1775.93 1794.53 89.75 o -7 2 1 6163.73 8428.62 397.07 o -5 2 1 485.28 675.94 43.18 o -3 2 1 30508.20 27423.95 1902.94 o -1 2 1 17.80 49.96 20.16 o 1 2 1 2369.88 2150.99 128.92 o 3 2 1 28554.69 24654.15 1534.77 o 5 2 1 2070.14 2052.95 66.21 o 7 2 1 200.26 196.05 18.95 o 9 2 1 531.83 522.12 24.62 o 11 2 1 8.69 63.69 23.57 o 13 2 1 97.26 76.84 29.31 o 15 2 1 18.10 41.51 29.53 o 17 2 1 5.04 3.82 31.16 o -16 3 1 39.04 49.20 31.53 o -14 3 1 1.71 3.24 24.46 o -12 3 1 0.42 35.65 32.35 o -10 3 1 3309.87 2975.50 91.57 o -8 3 1 2369.40 2526.43 47.99 o -6 3 1 718.37 1026.12 67.45 o -4 3 1 88.57 88.02 18.30 o -2 3 1 67894.55 70232.02 2483.96 o 0 3 1 11204.18 13611.42 707.43 o 2 3 1 78100.94 69584.66 3795.29 o 4 3 1 20.24 10.10 7.42 o 6 3 1 719.71 700.05 18.41 o 8 3 1 1706.62 1516.38 79.70 o 10 3 1 0.06 10.23 25.10 o 12 3 1 414.71 364.05 38.87 o 14 3 1 61.51 57.19 24.55 o 16 3 1 2.80 7.69 30.94 o -17 4 1 96.78 92.62 38.76 o -15 4 1 620.87 547.03 44.93 o -13 4 1 68.12 77.13 23.85 o -11 4 1 74.33 81.78 19.29 o -9 4 1 1053.88 951.97 32.22 o -7 4 1 11819.53 12228.52 597.30 o -5 4 1 2013.43 1676.12 146.67 o -3 4 1 12168.89 14804.24 415.25 o -1 4 1 3552.55 3375.85 137.15 o 1 4 1 3.39 155.78 33.88 o 3 4 1 8073.58 9839.70 240.06 o 5 4 1 1432.93 1213.84 22.33 o 7 4 1 4765.63 4439.37 152.85 o 9 4 1 942.10 1118.73 43.62 o 11 4 1 2413.97 2165.10 128.82 o 13 4 1 13.24 7.60 22.54 o 15 4 1 163.62 183.59 29.49 o -16 5 1 12.28 9.35 37.10 o -14 5 1 352.66 370.20 35.19 o -12 5 1 704.14 834.45 48.36 o -10 5 1 98.58 111.32 32.13 o -8 5 1 1028.88 964.35 49.34 o -6 5 1 3454.00 2995.22 56.85 o -4 5 1 11.53 17.82 21.39 o -2 5 1 95.95 87.94 14.50 o 0 5 1 516.54 668.49 46.45 o 2 5 1 19345.34 17593.04 563.81 o 4 5 1 4343.59 4205.50 299.57 o 6 5 1 2116.95 1754.57 102.11 o 8 5 1 0.09 1.21 11.17 o 10 5 1 1329.38 1109.68 71.16 o 12 5 1 71.61 52.55 24.04 o 14 5 1 213.50 212.16 40.80 o 16 5 1 10.30 23.00 45.54 o -15 6 1 311.30 296.26 54.71 o -13 6 1 66.67 85.31 32.22 o -11 6 1 564.93 563.71 35.80 o -9 6 1 5537.32 5084.04 135.95 o -7 6 1 559.47 508.40 56.69 o -5 6 1 97.35 394.42 42.93 o -3 6 1 10011.05 12707.61 298.15 o -1 6 1 2723.75 2732.00 57.13 o 1 6 1 1276.06 1271.06 73.39 o 3 6 1 26.16 37.11 19.69 o 5 6 1 4546.39 3939.86 157.80 o 7 6 1 22.23 22.79 21.38 o 9 6 1 332.52 328.85 27.83 o 11 6 1 90.09 101.09 44.49 o 13 6 1 67.02 101.97 42.70 o 15 6 1 1.34 -0.58 42.34 o -16 7 1 82.70 81.59 46.64 o -14 7 1 8.10 11.69 35.50 o -12 7 1 274.47 278.44 47.10 o -10 7 1 24.21 38.11 38.26 o -8 7 1 231.10 217.28 19.43 o -6 7 1 0.35 13.15 30.41 o -4 7 1 598.09 527.37 28.79 o -2 7 1 1508.15 1559.27 58.87 o 0 7 1 3039.07 4606.72 728.81 o 2 7 1 658.65 616.49 17.69 o 4 7 1 1609.18 1512.44 80.91 o 6 7 1 194.63 165.66 27.79 o 8 7 1 1284.92 1291.51 74.47 o 10 7 1 175.43 186.70 39.52 o 12 7 1 13.19 8.08 39.45 o 14 7 1 135.45 116.52 44.50 o -15 8 1 156.16 163.03 53.33 o -13 8 1 134.21 140.00 39.06 o -11 8 1 63.17 56.97 54.15 o -9 8 1 803.49 763.74 38.05 o -7 8 1 751.13 744.08 39.78 o -5 8 1 518.25 556.80 19.28 o -3 8 1 277.20 288.38 15.46 o -1 8 1 2831.48 2671.05 47.73 o 1 8 1 398.69 410.84 37.32 o 3 8 1 3586.52 3279.28 140.75 o 5 8 1 29.77 29.51 22.14 o 7 8 1 923.65 1076.08 69.90 o 9 8 1 0.72 -0.58 24.71 o 11 8 1 306.37 257.28 56.32 o 13 8 1 188.07 189.82 50.26 o 15 8 1 38.36 32.97 50.97 o -14 9 1 0.47 -0.45 44.19 o -12 9 1 15.14 17.53 37.59 o -10 9 1 894.31 779.98 58.82 o -8 9 1 487.72 499.03 30.93 o -6 9 1 9.49 10.10 23.78 o -4 9 1 181.89 180.81 19.27 o -2 9 1 2846.38 2723.47 108.49 o 0 9 1 212.07 201.81 36.49 o 2 9 1 982.32 1081.92 53.37 o 4 9 1 335.61 330.55 30.53 o 6 9 1 953.25 1146.49 43.43 o 8 9 1 124.46 137.62 25.04 o 10 9 1 3.21 8.77 40.87 o 12 9 1 1.72 23.15 43.80 o 14 9 1 67.88 56.28 49.33 o -13 10 1 7.56 5.26 41.05 o -11 10 1 7.04 32.43 43.17 o -9 10 1 5.80 7.52 30.87 o -7 10 1 135.93 163.31 24.65 o -5 10 1 0.35 19.07 34.72 o -3 10 1 593.31 899.60 73.94 o -1 10 1 673.15 725.00 66.35 o 1 10 1 107.37 130.10 37.19 o 3 10 1 1096.59 1053.77 50.40 o 5 10 1 583.69 543.66 30.92 o 7 10 1 8.72 9.53 26.20 o 9 10 1 153.28 133.23 52.66 o 11 10 1 71.19 76.37 42.23 o 13 10 1 236.08 188.45 65.60 o -12 11 1 24.22 57.40 49.78 o -10 11 1 976.67 896.39 61.10 o -8 11 1 1050.96 1212.62 67.69 o -6 11 1 91.16 111.66 33.56 o -4 11 1 1337.76 1283.60 41.81 o -2 11 1 1165.51 1053.77 42.20 o 0 11 1 271.69 284.66 24.04 o 2 11 1 163.01 172.97 33.34 o 4 11 1 3308.18 2841.34 159.82 o 6 11 1 198.46 168.58 43.10 o 8 11 1 178.63 189.87 36.24 o 10 11 1 8.84 9.21 50.74 o 12 11 1 4.65 1.27 53.84 o -11 12 1 25.17 49.67 76.26 o -9 12 1 0.21 0.88 49.27 o -7 12 1 97.47 88.94 38.04 o -5 12 1 118.29 94.37 41.53 o -3 12 1 1.69 31.38 41.29 o -1 12 1 60.48 88.37 39.70 o 1 12 1 33.27 36.20 40.10 o 3 12 1 122.54 132.82 36.46 o 5 12 1 597.63 566.23 57.26 o 7 12 1 5.06 3.51 36.23 o 9 12 1 22.99 21.62 50.08 o 11 12 1 312.08 261.93 61.86 o -10 13 1 22.57 28.93 69.83 o -8 13 1 540.51 519.78 63.27 o -6 13 1 849.65 850.81 46.11 o -4 13 1 262.64 266.91 42.05 o -2 13 1 203.73 214.46 47.84 o 0 13 1 294.80 294.07 58.16 o 2 13 1 1585.57 1783.01 66.88 o 4 13 1 823.95 822.54 72.59 o 6 13 1 30.13 23.67 43.59 o 8 13 1 0.72 -0.45 55.40 o 10 13 1 179.49 156.61 98.46 o -9 14 1 121.94 103.31 57.24 o -7 14 1 105.36 107.30 47.20 o -5 14 1 47.95 42.76 39.79 o -3 14 1 265.83 266.17 51.93 o -1 14 1 113.45 91.45 64.34 o 1 14 1 167.87 119.03 52.35 o 3 14 1 501.65 455.50 71.77 o 5 14 1 1.67 -0.58 40.97 o 7 14 1 7.62 14.64 43.82 o -6 15 1 1.25 0.68 49.23 o -4 15 1 44.56 42.55 43.96 o -2 15 1 981.80 1332.02 130.60 o 0 15 1 45.41 50.55 74.32 o 2 15 1 4.14 8.22 43.79 o 4 15 1 50.79 52.07 44.02 o 6 15 1 56.41 44.41 42.72 o -3 16 1 33.16 49.12 72.08 o -1 16 1 19.13 28.05 79.13 o 1 16 1 5.66 19.51 76.91 o 3 16 1 0.05 15.05 49.98 o -16 0 2 132.07 166.54 57.56 o -14 0 2 1109.39 1180.68 79.47 o -12 0 2 3651.76 3466.94 161.86 o -10 0 2 855.11 851.40 54.64 o -8 0 2 2429.93 2355.51 215.33 o -6 0 2 11421.59 13591.64 1028.74 o -4 0 2 150610.31 153560.25 11902.29 o -2 0 2 1034.16 1121.95 117.45 o 0 0 2 2705.62 2292.98 258.28 o 2 0 2 28398.77 24895.86 2756.95 o 4 0 2 23080.22 19716.95 1755.88 o 6 0 2 839.32 1051.24 135.57 o 8 0 2 1024.60 3175.05 479.46 o 10 0 2 713.19 918.89 113.07 o 12 0 2 180.62 193.42 26.95 o 14 0 2 26.77 14.90 50.42 o 16 0 2 55.23 69.10 36.15 o -17 1 2 44.35 42.44 28.16 o -15 1 2 6.36 6.72 27.97 o -13 1 2 353.60 318.76 37.38 o -11 1 2 5.59 38.57 25.75 o -9 1 2 1239.89 1386.95 53.99 o -7 1 2 496.95 525.27 44.41 o -5 1 2 6906.77 10148.13 261.78 o -3 1 2 6142.25 7880.77 414.45 o -1 1 2 686.70 811.48 36.69 o 1 1 2 32671.89 30011.24 2385.69 o 3 1 2 157.53 302.26 43.72 o 5 1 2 11294.63 11818.90 462.14 o 7 1 2 17.04 41.87 17.52 o 9 1 2 870.37 799.97 48.43 o 11 1 2 381.10 343.89 37.65 o 13 1 2 1033.25 1310.11 48.00 o 15 1 2 6.24 14.22 25.19 o 17 1 2 100.57 99.90 33.95 o -16 2 2 490.34 495.82 33.77 o -14 2 2 176.18 430.48 195.61 o -12 2 2 1090.62 1082.27 59.90 o -10 2 2 1626.24 1919.00 49.27 o -8 2 2 217.07 379.24 117.34 o -6 2 2 85.39 228.29 42.71 o -4 2 2 75.20 100.22 11.58 o -2 2 2 15391.18 13451.08 820.71 o 0 2 2 14.52 36.52 24.83 o 2 2 2 26852.55 26498.73 1566.60 o 4 2 2 14156.98 13137.68 481.20 o 6 2 2 211.49 197.51 16.22 o 8 2 2 3328.61 5507.92 239.51 o 10 2 2 208.53 230.50 17.40 o 12 2 2 827.98 844.29 27.76 o 14 2 2 43.21 45.48 25.53 o 16 2 2 10.74 14.20 29.97 o -17 3 2 11.48 11.16 29.57 o -15 3 2 2.46 10.81 31.53 o -13 3 2 154.34 137.32 23.81 o -11 3 2 2375.30 2448.57 80.66 o -9 3 2 1113.84 928.03 58.52 o -7 3 2 359.13 370.67 16.94 o -5 3 2 6626.72 6444.87 345.69 o -3 3 2 18435.60 19578.75 646.57 o -1 3 2 17235.81 15570.88 1211.28 o 1 3 2 15938.01 13576.99 792.90 o 3 3 2 22217.96 22230.14 1198.09 o 5 3 2 925.27 1219.03 29.29 o 7 3 2 1697.46 1838.01 40.22 o 9 3 2 1046.50 914.80 53.57 o 11 3 2 385.45 367.85 33.38 o 13 3 2 20.61 41.88 26.73 o 15 3 2 6.39 12.75 29.98 o -16 4 2 105.65 126.80 32.99 o -14 4 2 440.64 431.26 30.95 o -12 4 2 86.98 113.36 23.25 o -10 4 2 302.45 289.14 20.13 o -8 4 2 892.14 1024.35 47.58 o -6 4 2 2075.61 2129.19 34.43 o -4 4 2 1380.34 1199.66 103.41 o -2 4 2 9935.36 11977.55 299.96 o 0 4 2 5808.24 8321.12 281.15 o 2 4 2 9334.37 7958.46 482.44 o 4 4 2 616.44 548.41 15.31 o 6 4 2 450.61 433.45 10.68 o 8 4 2 10.55 20.45 16.88 o 10 4 2 109.99 119.89 19.96 o 12 4 2 276.24 250.69 42.10 o 14 4 2 24.51 33.60 34.94 o 16 4 2 22.49 23.22 38.68 o -17 5 2 16.39 18.41 38.35 o -15 5 2 2.16 10.81 42.07 o -13 5 2 36.28 56.23 25.26 o -11 5 2 1053.28 1010.05 33.93 o -9 5 2 14.74 11.25 15.52 o -7 5 2 866.36 852.86 16.86 o -5 5 2 12373.58 12543.61 369.83 o -3 5 2 445.64 411.09 23.46 o -1 5 2 132.24 126.51 22.76 o 1 5 2 10778.08 10158.25 463.59 o 3 5 2 1.26 26.30 21.32 o 5 5 2 859.20 972.31 32.35 o 7 5 2 179.11 160.40 19.07 o 9 5 2 274.03 418.18 77.53 o 11 5 2 2322.88 2171.73 73.77 o 13 5 2 464.67 414.30 52.68 o 15 5 2 16.96 7.19 41.14 o -16 6 2 27.33 27.09 43.63 o -14 6 2 104.26 97.63 35.36 o -12 6 2 479.83 392.97 56.99 o -10 6 2 992.61 908.80 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