#------------------------------------------------------------------------------ #$Date: 2017-03-05 07:54:38 +0200 (Sun, 05 Mar 2017) $ #$Revision: 193922 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020727.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_2020727 _cell_angle_alpha 90.000 _cell_angle_beta 116.411 _cell_angle_gamma 90.000 _cell_length_a 16.5619 _cell_length_b 9.4778 _cell_length_c 15.6842 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file ky3112compound-2primesup3.hkl _cod_data_source_block compound-2' _shelx_title ' shelxt_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.25 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 54162.88 53608.86 573.17 o 6 0 0 75357.53 75923.38 853.64 o 8 0 0 73198.30 73707.08 880.64 o 10 0 0 16028.25 15540.96 230.91 o 12 0 0 36.35 21.21 35.37 o 14 0 0 20988.36 20697.13 318.65 o 16 0 0 12073.84 12481.07 227.30 o 18 0 0 3245.51 3399.75 162.66 o 3 1 0 23201.76 23968.33 247.98 o 5 1 0 10463.98 9886.43 97.40 o 7 1 0 53158.76 53769.86 458.20 o 9 1 0 34138.87 34119.43 301.97 o 11 1 0 3979.49 3929.02 67.47 o 13 1 0 3364.33 3362.43 72.09 o 15 1 0 13881.86 14357.42 177.54 o 17 1 0 6520.27 6898.86 130.80 o 19 1 0 361.68 432.54 114.10 o 0 2 0 36246.04 46911.34 558.25 o 2 2 0 10564.60 10800.16 113.83 o 4 2 0 4161.86 3931.54 55.29 o 6 2 0 23085.63 23028.04 225.88 o 8 2 0 30071.88 29860.96 273.68 o 10 2 0 16755.16 16428.26 160.00 o 12 2 0 3880.34 4049.08 68.74 o 14 2 0 9261.21 9340.97 131.97 o 16 2 0 6844.29 7173.91 131.07 o 18 2 0 1945.66 2154.58 97.36 o 1 3 0 5046.37 5891.56 79.16 o 3 3 0 4912.10 4963.80 59.52 o 5 3 0 4542.82 4374.04 54.81 o 7 3 0 13725.18 13978.23 140.40 o 9 3 0 3936.71 3667.86 58.37 o 11 3 0 7582.64 7632.64 102.62 o 13 3 0 6824.96 6830.43 107.18 o 15 3 0 3460.61 3367.33 87.00 o 17 3 0 3380.74 3613.01 138.84 o 0 4 0 667.38 906.59 38.09 o 2 4 0 122.88 92.14 12.79 o 4 4 0 21919.20 23355.43 218.99 o 6 4 0 2690.47 2512.06 46.39 o 8 4 0 969.31 935.72 33.06 o 10 4 0 9413.95 9039.66 112.77 o 12 4 0 10298.71 9993.11 151.72 o 14 4 0 3022.13 2901.50 87.05 o 16 4 0 413.92 389.41 50.81 o 18 4 0 3997.38 4189.09 140.51 o 1 5 0 7861.62 9247.17 109.62 o 3 5 0 50800.76 58681.75 645.55 o 5 5 0 21518.69 21717.89 190.58 o 7 5 0 9806.35 9551.04 111.02 o 9 5 0 3453.92 3309.85 61.47 o 11 5 0 18401.44 17992.02 199.60 o 13 5 0 9404.29 9205.48 139.08 o 15 5 0 391.48 367.81 59.88 o 17 5 0 1950.30 1861.43 79.91 o 0 6 0 16791.80 21667.17 296.29 o 2 6 0 44560.23 54505.04 736.35 o 4 6 0 35938.21 39301.37 510.59 o 6 6 0 15147.23 15254.23 150.38 o 8 6 0 2098.42 2051.48 52.40 o 10 6 0 4037.31 3884.29 77.45 o 12 6 0 10364.86 10044.64 154.19 o 14 6 0 1313.89 1262.10 75.75 o 16 6 0 665.94 415.58 73.27 o 1 7 0 14622.18 17462.32 171.69 o 3 7 0 30172.63 34081.86 502.45 o 5 7 0 13799.07 14712.88 205.73 o 7 7 0 6080.11 6115.98 92.12 o 9 7 0 3192.46 3043.15 68.96 o 11 7 0 7512.39 7089.26 130.74 o 13 7 0 2651.34 2477.26 102.65 o 15 7 0 708.92 615.61 90.99 o 0 8 0 6316.22 7419.13 152.76 o 2 8 0 1709.31 2110.87 64.91 o 4 8 0 3361.85 3750.64 80.21 o 6 8 0 4014.57 4196.44 80.49 o 8 8 0 6312.32 6438.60 98.20 o 10 8 0 4008.85 3863.34 99.10 o 12 8 0 1468.47 1472.09 85.08 o 14 8 0 2756.83 2259.78 118.24 o 1 9 0 33.32 19.01 38.73 o 3 9 0 961.09 1045.86 59.05 o 5 9 0 196.43 140.84 38.43 o 7 9 0 1004.15 1053.30 49.29 o 9 9 0 806.34 807.47 46.11 o 11 9 0 17.56 24.42 68.08 o 13 9 0 178.63 49.85 92.64 o 0 10 0 462.38 517.44 72.30 o 2 10 0 4.16 63.09 48.20 o 4 10 0 307.21 307.44 52.93 o 6 10 0 117.12 90.65 57.26 o 8 10 0 1080.42 1174.63 61.12 o 10 10 0 404.65 492.05 108.66 o 1 11 0 708.30 720.48 61.24 o 3 11 0 160.78 107.88 59.18 o 5 11 0 154.41 166.63 65.78 o 7 11 0 1075.06 894.10 81.78 o 0 12 0 4921.27 5654.42 312.98 o 2 12 0 2001.68 2124.26 97.94 o 4 12 0 3400.77 3730.98 175.81 o -19 1 1 1228.28 1415.13 78.45 o -17 1 1 66.33 84.72 51.40 o -15 1 1 774.68 769.45 53.51 o -13 1 1 4849.87 4927.81 75.87 o -11 1 1 13640.45 13494.02 140.83 o -9 1 1 107.66 127.86 15.63 o -7 1 1 145.41 123.81 13.20 o -5 1 1 6358.34 6181.86 65.78 o -3 1 1 3.56 27.89 7.56 o 3 1 1 47291.23 49012.52 400.17 o 5 1 1 4130.62 3942.04 48.82 o 7 1 1 2020.77 2116.64 41.01 o 9 1 1 113.20 84.19 19.77 o 11 1 1 455.05 414.98 29.78 o 13 1 1 10.83 3.70 31.59 o 15 1 1 3059.27 3212.65 89.42 o 17 1 1 448.53 479.07 57.78 o -18 2 1 1014.11 1002.93 80.25 o -16 2 1 247.47 341.37 57.89 o -14 2 1 1793.58 1840.43 58.99 o -12 2 1 18040.13 18014.37 173.26 o -10 2 1 10523.92 10349.18 115.46 o -8 2 1 658.67 610.07 24.70 o -6 2 1 11200.32 11208.67 118.93 o -4 2 1 39736.34 42513.89 438.42 o -2 2 1 43631.25 50205.71 706.47 o 0 2 1 1241.73 1437.20 23.19 o 2 2 1 10491.29 11212.40 135.07 o 4 2 1 53425.53 57410.58 541.91 o 6 2 1 1206.88 1164.06 29.06 o 8 2 1 1184.50 1065.76 33.12 o 10 2 1 185.14 217.76 24.72 o 12 2 1 3993.09 3859.95 69.20 o 14 2 1 1294.01 1382.61 52.60 o 16 2 1 2795.01 3066.85 87.37 o 18 2 1 100.28 79.27 65.13 o -19 3 1 1436.68 1598.43 82.91 o -17 3 1 44.74 17.29 63.64 o -15 3 1 695.27 784.54 71.48 o -13 3 1 2555.48 2474.99 63.12 o -11 3 1 6794.28 6489.36 87.12 o -9 3 1 537.79 555.30 24.66 o -7 3 1 546.92 490.62 21.86 o -5 3 1 12409.28 12775.33 118.55 o -3 3 1 11908.95 13218.12 147.48 o -1 3 1 2712.38 3392.72 41.82 o 1 3 1 1186.85 1372.11 26.81 o 3 3 1 10234.17 10649.94 132.38 o 5 3 1 7217.49 6987.96 80.24 o 7 3 1 2008.50 1964.83 42.26 o 9 3 1 49.94 60.58 23.19 o 11 3 1 3082.69 2984.35 68.36 o 13 3 1 1850.01 1734.18 60.09 o 15 3 1 597.73 491.55 52.31 o 17 3 1 25.81 41.82 80.77 o -18 4 1 241.01 233.88 79.87 o -16 4 1 175.64 144.28 42.30 o -14 4 1 440.07 474.36 33.13 o -12 4 1 2355.14 2043.16 68.51 o -10 4 1 105.80 114.17 21.96 o -8 4 1 2773.88 2602.26 46.98 o -6 4 1 6.50 3.79 13.49 o -4 4 1 3537.30 3466.34 49.76 o -2 4 1 3306.39 3888.95 57.40 o 0 4 1 5849.62 7166.21 76.90 o 2 4 1 1034.86 1210.01 30.56 o 4 4 1 6036.62 6344.96 69.31 o 6 4 1 343.88 342.00 20.66 o 8 4 1 61.46 46.47 21.51 o 10 4 1 643.98 700.43 35.55 o 12 4 1 5315.07 5150.22 104.91 o 14 4 1 574.77 486.21 50.21 o 16 4 1 167.13 139.44 60.04 o -17 5 1 2.98 113.40 82.02 o -15 5 1 69.03 2.66 46.14 o -13 5 1 2013.52 2020.33 76.58 o -11 5 1 45.93 50.62 27.72 o -9 5 1 8.13 14.88 22.30 o -7 5 1 231.84 213.40 19.78 o -5 5 1 28.52 29.17 17.44 o -3 5 1 2408.40 2783.91 43.79 o -1 5 1 6318.39 8291.77 90.58 o 1 5 1 4122.12 4910.73 74.92 o 3 5 1 72.05 82.97 17.37 o 5 5 1 569.68 503.82 24.18 o 7 5 1 223.75 227.92 22.86 o 9 5 1 48.85 43.98 28.30 o 11 5 1 1795.19 1814.63 65.28 o 13 5 1 4789.72 4836.28 115.74 o 15 5 1 2020.00 2045.56 80.40 o 17 5 1 2006.80 1978.48 87.99 o -16 6 1 475.26 343.75 78.13 o -14 6 1 20.97 72.51 56.29 o -12 6 1 87.22 115.27 38.23 o -10 6 1 441.13 362.05 40.54 o -8 6 1 2166.84 2119.45 56.09 o -6 6 1 6.33 18.58 20.19 o -4 6 1 213.69 274.14 29.91 o -2 6 1 2813.52 3138.86 53.65 o 0 6 1 2466.23 2929.60 58.77 o 2 6 1 111.37 86.61 17.53 o 4 6 1 193.84 201.94 22.49 o 6 6 1 3004.69 2926.39 60.92 o 8 6 1 3179.35 2980.86 76.46 o 10 6 1 345.58 345.99 40.50 o 12 6 1 531.48 502.10 47.14 o 14 6 1 3092.81 2949.74 94.45 o 16 6 1 3163.38 3106.48 124.92 o -15 7 1 5611.44 5184.50 148.47 o -13 7 1 2405.60 2011.92 81.33 o -11 7 1 2160.00 2066.36 82.17 o -9 7 1 17061.29 16760.00 195.99 o -7 7 1 4129.16 4029.82 74.07 o -5 7 1 679.37 662.69 28.67 o -3 7 1 2202.58 2221.74 52.58 o -1 7 1 12973.82 15249.20 154.66 o 1 7 1 13036.76 15801.12 184.87 o 3 7 1 199.55 262.78 24.76 o 5 7 1 11697.55 12152.72 165.52 o 7 7 1 10171.20 10100.30 178.00 o 9 7 1 3668.48 3560.15 86.92 o 11 7 1 113.49 108.90 60.35 o 13 7 1 77.00 0.00 61.31 o 15 7 1 1773.17 1665.75 115.71 o -14 8 1 3388.70 3378.76 115.43 o -12 8 1 1220.57 1179.73 76.37 o -10 8 1 6148.99 6084.33 131.72 o -8 8 1 16380.94 16241.37 167.24 o -6 8 1 1781.64 1774.18 50.14 o -4 8 1 1445.47 1539.80 49.40 o -2 8 1 9367.05 11124.12 132.15 o 0 8 1 11827.82 13958.46 151.90 o 2 8 1 2994.42 3501.69 75.87 o 4 8 1 1289.76 1359.28 47.31 o 6 8 1 9992.00 10369.97 230.58 o 8 8 1 3461.12 3310.78 86.76 o 10 8 1 148.32 119.68 47.43 o 12 8 1 11.42 49.90 78.03 o 14 8 1 435.75 135.97 104.25 o -13 9 1 1067.14 870.60 85.82 o -11 9 1 1724.48 1738.49 82.75 o -9 9 1 5627.70 5055.45 101.67 o -7 9 1 5866.86 5836.62 109.75 o -5 9 1 5742.13 6308.48 142.00 o -3 9 1 2872.95 3037.14 82.98 o -1 9 1 7845.45 9029.85 130.89 o 1 9 1 5419.42 6217.90 106.80 o 3 9 1 985.04 1069.78 55.60 o 5 9 1 1046.66 1032.29 51.84 o 7 9 1 2397.78 2250.66 74.11 o 9 9 1 1116.89 1209.48 68.06 o 11 9 1 29.63 148.31 72.66 o -10 10 1 201.67 234.63 66.79 o -8 10 1 620.71 647.59 58.64 o -6 10 1 315.23 314.36 55.19 o -4 10 1 1236.48 1353.95 68.72 o -2 10 1 831.08 807.77 59.57 o 0 10 1 512.36 636.55 54.51 o 2 10 1 1179.81 1276.96 61.08 o 4 10 1 915.26 1060.65 61.87 o 6 10 1 1426.60 1491.92 72.16 o 8 10 1 252.22 137.92 55.76 o 10 10 1 826.82 753.26 75.62 o -9 11 1 469.83 431.93 111.53 o -7 11 1 451.09 431.51 88.58 o -5 11 1 333.02 381.63 66.23 o -3 11 1 47.09 167.38 62.57 o -1 11 1 431.97 425.87 62.52 o 1 11 1 17.62 55.41 60.13 o 3 11 1 295.08 334.85 74.15 o 5 11 1 607.76 551.49 72.12 o 7 11 1 331.40 288.21 85.77 o -4 12 1 1707.65 1630.39 98.60 o -2 12 1 72.44 0.00 74.83 o 0 12 1 219.75 297.20 76.36 o 2 12 1 1154.65 1227.52 88.82 o -20 0 2 268.98 420.11 125.05 o -18 0 2 819.94 720.39 89.15 o -16 0 2 3752.02 3593.39 132.07 o -14 0 2 1372.17 1498.46 64.02 o -12 0 2 1066.84 1119.31 54.55 o -10 0 2 8836.47 8574.22 149.91 o -8 0 2 30645.40 31886.80 447.85 o -6 0 2 4444.15 4354.31 72.76 o -4 0 2 4424.02 4268.50 58.38 o 2 0 2 10061.92 10293.91 200.65 o 4 0 2 32196.54 32332.70 372.80 o 6 0 2 3468.05 3519.57 76.90 o 8 0 2 295.53 286.81 30.53 o 10 0 2 807.09 832.25 49.29 o 12 0 2 3971.34 3830.23 111.44 o 14 0 2 102.08 9.06 59.66 o 16 0 2 46.85 117.28 72.67 o 18 0 2 2823.75 2875.97 139.94 o -19 1 2 289.75 341.02 66.75 o -17 1 2 1547.98 1593.75 68.33 o -15 1 2 359.88 425.40 40.90 o -13 1 2 282.24 219.35 28.79 o -11 1 2 731.25 762.96 32.12 o -9 1 2 3187.76 3003.93 48.91 o -7 1 2 11042.98 10777.09 111.99 o -5 1 2 5510.56 5539.69 60.48 o -3 1 2 921.73 870.31 15.64 o 1 1 2 6316.77 5959.38 66.47 o 3 1 2 12032.40 12001.49 110.45 o 5 1 2 3145.50 3167.38 44.86 o 7 1 2 2760.66 2688.97 46.63 o 9 1 2 1442.00 1367.47 44.55 o 11 1 2 502.08 502.02 32.33 o 13 1 2 749.96 717.11 43.83 o 15 1 2 366.54 362.03 48.50 o 17 1 2 218.93 264.27 63.31 o -18 2 2 103.09 53.23 55.74 o -16 2 2 25.48 15.49 40.94 o -14 2 2 24.16 0.00 30.86 o -12 2 2 2399.30 2433.20 57.80 o -10 2 2 1061.21 1041.08 30.85 o -8 2 2 3806.28 3832.29 54.24 o -6 2 2 152.81 144.85 16.75 o -4 2 2 4098.27 4072.88 49.67 o -2 2 2 175.22 174.02 9.82 o 0 2 2 9413.23 10827.17 159.74 o 2 2 2 268.10 276.72 13.16 o 4 2 2 3848.99 4028.40 51.20 o 6 2 2 267.84 308.67 21.99 o 8 2 2 591.46 541.57 28.32 o 10 2 2 87.59 85.65 24.52 o 12 2 2 20.55 10.51 30.40 o 14 2 2 16.12 29.10 37.72 o 16 2 2 18.08 0.00 46.44 o -19 3 2 573.07 635.19 69.53 o -17 3 2 1625.67 1677.09 65.77 o -15 3 2 2718.35 2720.84 87.63 o -13 3 2 202.00 172.51 27.07 o -11 3 2 2201.23 2022.01 47.10 o -9 3 2 10244.56 10173.36 119.52 o -7 3 2 5737.00 5623.33 77.87 o -5 3 2 563.23 522.24 22.16 o -3 3 2 9.81 33.98 10.96 o -1 3 2 17041.43 20329.95 231.93 o 1 3 2 1983.42 2209.95 34.37 o 3 3 2 11955.33 12612.55 158.79 o 5 3 2 115.26 74.89 16.11 o 7 3 2 14.29 0.00 18.10 o 9 3 2 1204.91 1136.75 44.24 o 11 3 2 3893.79 3757.50 81.25 o 13 3 2 42.38 10.10 39.23 o 15 3 2 35.94 89.08 51.91 o 17 3 2 697.77 869.77 75.72 o -18 4 2 2241.91 2381.68 93.77 o -16 4 2 3640.15 3774.81 88.15 o -14 4 2 411.92 408.46 34.82 o -12 4 2 223.94 298.90 30.13 o -10 4 2 7092.00 6877.83 104.80 o -8 4 2 13943.61 13853.41 151.67 o -6 4 2 158.78 157.03 20.36 o -4 4 2 121.07 138.33 14.88 o -2 4 2 6122.92 6963.73 82.82 o 0 4 2 548.12 532.09 20.37 o 2 4 2 2421.79 2412.42 51.74 o 4 4 2 5954.38 6022.38 70.81 o 6 4 2 288.43 317.76 23.94 o 8 4 2 154.31 165.29 24.24 o 10 4 2 2423.27 2353.55 79.73 o 12 4 2 1020.64 1027.05 54.52 o 14 4 2 1.97 0.00 42.86 o 16 4 2 163.41 164.67 61.91 o -17 5 2 854.09 845.68 81.10 o -15 5 2 273.95 289.49 45.16 o -13 5 2 1121.55 1087.87 50.37 o -11 5 2 572.91 586.98 38.61 o -9 5 2 5000.34 4738.00 84.12 o -7 5 2 687.29 610.18 31.32 o -5 5 2 3370.32 3314.68 47.93 o -3 5 2 24.39 20.32 16.48 o -1 5 2 5405.49 5819.19 67.29 o 1 5 2 1876.38 2023.91 43.08 o 3 5 2 2344.36 2476.25 47.51 o 5 5 2 1081.18 977.93 35.10 o 7 5 2 9036.99 8768.83 107.97 o 9 5 2 760.38 749.63 38.57 o 11 5 2 126.08 133.93 39.63 o 13 5 2 1017.08 982.94 59.23 o 15 5 2 3310.41 3292.17 119.40 o -16 6 2 551.97 437.46 83.11 o -14 6 2 239.20 212.90 46.97 o -12 6 2 1203.61 1211.69 52.97 o -10 6 2 2622.47 2422.32 74.80 o -8 6 2 1515.27 1495.87 50.12 o -6 6 2 3300.40 3452.07 53.89 o -4 6 2 465.16 488.05 25.51 o -2 6 2 3615.71 4149.79 63.45 o 0 6 2 10476.71 13233.89 138.22 o 2 6 2 6928.25 7939.41 137.14 o 4 6 2 154.74 177.36 23.75 o 6 6 2 15098.30 14982.66 167.65 o 8 6 2 1931.86 1829.40 58.68 o 10 6 2 272.87 184.70 45.45 o 12 6 2 295.60 432.66 53.97 o 14 6 2 1917.92 1919.29 87.03 o -15 7 2 9.79 91.74 73.46 o -13 7 2 54.01 45.25 46.06 o -11 7 2 274.17 265.78 42.62 o -9 7 2 193.58 146.79 38.98 o -7 7 2 83.49 68.82 23.99 o -5 7 2 82.96 51.10 25.76 o -3 7 2 564.45 595.41 30.57 o -1 7 2 1327.86 1583.69 49.60 o 1 7 2 4518.23 5121.59 81.70 o 3 7 2 6375.82 6928.79 99.98 o 5 7 2 3412.09 3475.42 86.98 o 7 7 2 2406.74 2212.73 75.56 o 9 7 2 2804.38 2765.55 87.03 o 11 7 2 2026.11 2012.09 86.78 o 13 7 2 1295.33 1366.50 71.98 o -14 8 2 1568.38 1660.72 85.68 o -12 8 2 1852.73 1816.51 71.82 o -10 8 2 569.90 618.54 49.45 o -8 8 2 931.77 857.88 43.98 o -6 8 2 5353.52 5307.83 131.07 o -4 8 2 2535.57 2793.52 67.73 o -2 8 2 74.44 37.28 31.54 o 0 8 2 61.88 21.97 29.74 o 2 8 2 1768.84 2062.80 65.19 o 4 8 2 1914.61 1900.19 63.14 o 6 8 2 201.41 210.13 36.88 o 8 8 2 1011.72 982.62 58.94 o 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