#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:00:21 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181900 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/00/2240049.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240049 _cell_angle_alpha 90.000 _cell_angle_beta 96.906 _cell_angle_gamma 90.000 _cell_length_a 14.7955 _cell_length_b 3.9906 _cell_length_c 22.9240 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8358 _cod_data_source_file su2783Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KK090614 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.55 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 2 0 0 1146.32 1531.06 53.16 o 4 0 0 22387.85 34593.89 506.81 o 8 0 0 3451.57 4054.13 77.32 o 10 0 0 4462.32 4767.65 94.73 o 12 0 0 9342.68 9657.08 205.03 o 14 0 0 2160.56 2171.24 45.82 o 16 0 0 1638.95 1704.72 64.37 o 1 1 0 15472.55 15228.20 244.07 o 3 1 0 1187.68 1202.65 32.76 o 5 1 0 12376.68 12666.19 112.68 o 7 1 0 26136.60 27626.87 915.34 o 9 1 0 1490.88 1694.33 24.28 o 11 1 0 10222.24 10960.11 219.45 o 13 1 0 10836.62 11400.75 125.28 o 15 1 0 401.99 414.97 17.11 o 17 1 0 3334.54 3583.56 82.79 o 0 2 0 10243.57 10249.13 547.31 o 2 2 0 1697.75 1675.74 39.67 o 4 2 0 2874.53 2869.90 125.48 o 6 2 0 25784.99 27615.54 396.53 o 8 2 0 1568.34 1511.47 21.39 o 10 2 0 2120.08 2202.07 27.95 o 12 2 0 7229.51 7204.07 103.18 o 14 2 0 1957.68 1904.76 34.46 o 1 3 0 5686.44 5815.70 133.00 o 3 3 0 11.81 13.24 6.22 o 5 3 0 4255.56 4369.13 268.48 o 7 3 0 1535.53 1631.52 89.48 o 9 3 0 2.23 65.52 18.15 o 11 3 0 1957.97 1924.86 30.83 o 13 3 0 474.35 501.91 31.67 o 0 4 0 3.01 254.20 65.57 o 2 4 0 670.18 711.34 53.68 o 4 4 0 2.52 16.50 9.07 o 6 4 0 395.78 432.48 18.92 o 8 4 0 198.76 250.97 35.35 o -17 1 1 245.20 295.93 15.94 o -15 1 1 249.42 252.36 14.36 o -13 1 1 498.32 651.56 24.14 o -11 1 1 3282.06 3719.26 107.14 o -9 1 1 134.67 148.81 7.07 o -7 1 1 12036.58 13563.29 123.68 o -5 1 1 1312.67 1290.72 21.95 o -3 1 1 170.23 183.88 5.59 o -1 1 1 2563.59 2806.82 126.69 o 1 1 1 25889.03 25179.03 242.93 o 3 1 1 1672.26 1732.76 23.57 o 5 1 1 295.04 417.20 16.54 o 7 1 1 230.15 239.79 11.97 o 9 1 1 218.82 258.97 12.60 o 11 1 1 2697.56 2847.97 60.29 o 13 1 1 73.31 81.28 8.29 o 15 1 1 859.58 844.13 26.75 o 17 1 1 0.42 17.71 10.53 o -16 2 1 192.69 216.84 14.61 o -14 2 1 805.16 841.72 24.78 o -12 2 1 3719.13 4011.73 101.89 o -10 2 1 462.57 545.40 14.40 o -8 2 1 65.49 79.06 7.06 o -6 2 1 2627.03 2874.37 47.19 o -4 2 1 3134.38 3232.02 108.23 o -2 2 1 266.20 287.12 14.87 o 0 2 1 8308.98 8987.18 82.10 o 2 2 1 4854.70 4510.00 130.42 o 4 2 1 287.70 321.72 15.47 o 6 2 1 4750.76 4772.12 55.58 o 8 2 1 4912.17 5130.00 64.27 o 10 2 1 19.81 38.96 5.18 o 12 2 1 796.37 923.36 22.98 o 14 2 1 1172.25 1213.35 34.11 o -13 3 1 584.09 570.54 25.92 o -11 3 1 4750.96 4948.58 61.72 o -9 3 1 429.59 441.46 16.87 o -7 3 1 486.89 493.57 18.72 o -5 3 1 7862.63 8166.08 383.87 o -3 3 1 73.69 137.88 11.07 o -1 3 1 1246.80 1164.65 35.32 o 1 3 1 6303.64 6329.55 182.75 o 3 3 1 362.28 336.17 15.63 o 5 3 1 1799.48 1850.81 84.75 o 7 3 1 5853.57 5962.19 250.09 o 9 3 1 2345.39 2360.91 56.63 o 11 3 1 710.74 747.70 18.97 o 13 3 1 1480.18 1390.29 34.65 o -8 4 1 152.93 150.71 14.30 o -6 4 1 3163.01 3040.20 149.36 o -4 4 1 1186.53 1208.07 51.12 o -2 4 1 60.22 80.95 15.65 o 0 4 1 3497.83 3809.77 104.66 o 2 4 1 1322.45 1309.96 38.11 o 4 4 1 0.11 13.48 10.52 o 6 4 1 1128.55 992.57 49.26 o 8 4 1 1095.06 962.68 49.53 o -16 0 2 5208.67 5184.83 92.41 o -14 0 2 1665.69 1736.74 48.75 o -12 0 2 1241.30 1376.11 47.65 o -10 0 2 20636.92 20951.64 154.05 o -8 0 2 3.54 99.11 30.50 o -6 0 2 31073.32 33810.89 1253.62 o -4 0 2 44986.21 48666.85 499.35 o -2 0 2 19139.24 19368.98 214.50 o 0 0 2 2339.10 1546.44 201.93 o 2 0 2 35688.35 36251.43 246.69 o 6 0 2 4263.20 5766.82 4503.95 o 8 0 2 37055.22 39101.71 635.86 o 10 0 2 10280.18 10351.87 272.94 o 12 0 2 32271.02 33406.42 353.98 o 14 0 2 9347.42 9461.50 209.67 o 16 0 2 1146.08 1100.33 79.35 o -17 1 2 4753.59 5004.01 63.33 o -15 1 2 2673.73 2723.52 44.65 o -13 1 2 54.53 80.57 7.21 o -11 1 2 22500.64 24200.13 451.77 o -9 1 2 10607.19 11518.63 162.94 o -7 1 2 1368.11 1464.16 84.32 o -5 1 2 48188.11 44828.04 4578.99 o -3 1 2 16620.24 16392.35 115.22 o -1 1 2 8235.23 8284.22 91.04 o 1 1 2 58689.39 48520.73 324.23 o 3 1 2 16174.48 15425.16 111.23 o 5 1 2 6489.75 6872.71 62.58 o 7 1 2 13483.92 13558.69 351.74 o 9 1 2 10431.06 10838.12 203.18 o 11 1 2 507.98 504.96 14.29 o 13 1 2 2783.30 2840.85 60.20 o 15 1 2 5730.41 5786.53 82.05 o -16 2 2 4288.33 4493.10 107.35 o -14 2 2 315.10 326.42 14.43 o -12 2 2 4623.90 4940.58 99.17 o -10 2 2 7695.15 7840.26 138.42 o -8 2 2 403.25 382.63 12.37 o -6 2 2 943.69 889.30 21.25 o -4 2 2 11648.22 11397.92 296.62 o -2 2 2 615.07 647.42 18.46 o 0 2 2 13893.08 14300.04 113.78 o 2 2 2 18332.95 16808.96 265.27 o 4 2 2 4762.68 5061.65 169.38 o 6 2 2 11913.37 12490.43 157.08 o 8 2 2 9476.08 9310.51 135.30 o 10 2 2 2059.97 2163.64 29.26 o 12 2 2 688.59 768.85 19.97 o 14 2 2 3526.00 3521.77 112.60 o -13 3 2 373.78 412.09 21.72 o -11 3 2 1078.21 1587.33 98.23 o -9 3 2 629.08 616.14 18.18 o -7 3 2 19.23 41.18 9.26 o -5 3 2 4438.31 4827.11 271.94 o -3 3 2 2233.82 2443.20 83.31 o -1 3 2 150.13 169.51 10.14 o 1 3 2 3731.81 3752.39 63.16 o 3 3 2 3054.31 3015.94 74.85 o 5 3 2 47.81 59.27 8.83 o 7 3 2 2738.20 2847.27 99.75 o 9 3 2 1763.14 1764.65 32.85 o 11 3 2 42.91 54.91 7.71 o 13 3 2 2696.09 2581.74 90.88 o -8 4 2 135.72 152.53 13.48 o -6 4 2 707.65 1006.30 139.59 o -4 4 2 1216.54 1388.40 66.22 o -2 4 2 92.16 96.68 16.32 o 0 4 2 516.38 647.95 35.08 o 2 4 2 394.86 462.17 20.54 o 4 4 2 1.78 42.60 10.56 o 6 4 2 565.27 497.00 31.07 o 8 4 2 37.02 88.57 12.70 o -17 1 3 608.94 789.16 23.26 o -15 1 3 36.95 77.24 10.26 o -13 1 3 2422.87 2470.42 36.36 o -11 1 3 94.98 417.32 46.16 o -9 1 3 2048.40 2296.08 33.37 o -7 1 3 614.60 583.18 30.41 o -5 1 3 691.42 690.81 23.53 o -3 1 3 8980.98 9026.49 112.53 o -1 1 3 19104.84 19352.89 178.82 o 1 1 3 9053.01 9063.05 173.09 o 3 1 3 770.49 626.77 14.53 o 5 1 3 5938.77 6604.38 60.81 o 7 1 3 733.13 616.79 16.89 o 9 1 3 1006.52 1061.23 35.54 o 11 1 3 1612.23 1694.42 49.69 o 13 1 3 1499.37 1599.17 39.58 o 15 1 3 763.57 757.90 23.64 o -16 2 3 2517.65 2726.02 66.10 o -14 2 3 314.15 340.21 14.65 o -12 2 3 94.34 175.07 12.08 o -10 2 3 7063.50 7498.19 157.03 o -8 2 3 1203.05 1296.21 29.95 o -6 2 3 4128.75 4279.83 76.88 o -4 2 3 4791.27 4809.51 110.75 o -2 2 3 1478.04 1641.48 29.04 o 0 2 3 7960.31 8179.68 182.12 o 2 2 3 1617.96 1455.03 52.09 o 4 2 3 3812.77 4041.20 65.90 o 6 2 3 2.31 33.16 8.32 o 8 2 3 2834.50 2846.36 53.72 o 10 2 3 3881.85 3929.49 50.68 o 12 2 3 783.20 806.00 21.99 o 14 2 3 1001.32 1019.25 35.17 o -13 3 3 6.35 56.28 14.38 o -11 3 3 1085.52 1229.02 51.60 o -9 3 3 1650.79 1668.38 33.93 o -7 3 3 0.28 38.30 13.37 o -5 3 3 1784.63 1930.36 53.07 o -3 3 3 3550.49 3666.86 94.95 o -1 3 3 653.51 716.99 17.88 o 1 3 3 6591.54 6512.13 101.26 o 3 3 3 6444.01 6491.57 89.03 o 5 3 3 1533.15 1554.38 29.71 o 7 3 3 2558.56 2623.81 57.90 o 9 3 3 2162.08 2151.27 41.18 o 11 3 3 450.49 458.91 15.88 o 13 3 3 434.16 466.20 23.43 o -8 4 3 892.90 839.91 31.87 o -6 4 3 780.74 789.20 58.42 o -4 4 3 3304.83 3596.36 69.97 o -2 4 3 977.13 1031.14 40.99 o 0 4 3 141.26 136.85 18.06 o 2 4 3 2240.79 2203.63 43.54 o 4 4 3 1995.81 1932.90 55.67 o 6 4 3 1215.90 1074.34 54.07 o 8 4 3 1208.25 1114.97 52.11 o -16 0 4 6196.82 6584.43 102.27 o -14 0 4 8797.37 8897.04 248.08 o -12 0 4 280.47 283.93 23.45 o -10 0 4 30946.11 30444.75 409.10 o -8 0 4 42761.06 42541.56 864.77 o -6 0 4 3503.88 3614.43 172.47 o -4 0 4 24496.75 21367.15 650.73 o -2 0 4 1807.76 1569.17 35.44 o 0 0 4 9197.43 7679.78 1193.01 o 2 0 4 32033.09 30712.70 293.59 o 4 0 4 21518.58 17094.84 1896.03 o 6 0 4 772.19 1101.09 88.54 o 8 0 4 11286.99 11633.05 998.23 o 10 0 4 22717.89 22806.38 477.59 o 12 0 4 4179.45 4127.83 74.77 o 14 0 4 2395.09 2438.61 84.43 o 16 0 4 7496.76 6918.61 206.00 o -17 1 4 1376.89 1374.00 34.17 o -15 1 4 7522.79 7464.70 123.80 o -13 1 4 1775.43 1757.11 30.99 o -11 1 4 2683.44 2742.79 44.08 o -9 1 4 12038.64 12297.43 302.07 o -7 1 4 11835.03 12836.67 520.73 o -5 1 4 5571.19 5806.04 60.10 o -3 1 4 26537.72 25925.85 113.03 o -1 1 4 76097.23 71508.67 256.41 o 1 1 4 31072.70 29360.20 186.00 o 3 1 4 42158.88 39189.90 167.22 o 5 1 4 19190.29 19505.56 206.27 o 7 1 4 6777.27 7396.04 138.10 o 9 1 4 19932.47 20513.15 457.74 o 11 1 4 3809.73 3960.55 98.47 o 13 1 4 1930.00 2086.08 54.03 o 15 1 4 6577.95 6611.47 113.94 o -16 2 4 2193.46 2421.00 44.35 o -14 2 4 2795.38 2913.99 43.99 o -12 2 4 276.94 322.73 13.56 o -10 2 4 4688.36 4877.35 71.27 o -8 2 4 3995.06 3930.49 54.61 o -6 2 4 4.15 24.18 3.89 o -4 2 4 16920.13 16810.08 182.91 o -2 2 4 18153.27 18784.88 240.42 o 0 2 4 280.09 306.87 11.58 o 2 2 4 7525.43 7648.12 161.51 o 4 2 4 12022.46 11610.90 195.31 o 6 2 4 2749.03 2845.66 47.90 o 8 2 4 3246.05 3157.58 52.94 o 10 2 4 5713.53 5791.93 104.65 o 12 2 4 0.71 27.96 7.68 o 14 2 4 2261.59 2249.92 42.40 o -13 3 4 472.25 508.02 22.15 o -11 3 4 515.05 608.58 41.42 o -9 3 4 3446.85 3648.03 113.97 o -7 3 4 2405.57 2495.09 78.15 o -5 3 4 1845.76 1974.54 54.07 o -3 3 4 4249.07 4302.42 136.18 o -1 3 4 20.30 28.12 6.63 o 1 3 4 92.16 82.80 6.78 o 3 3 4 2066.29 2102.91 35.98 o 5 3 4 1925.52 1998.04 33.87 o 7 3 4 975.36 956.39 22.73 o 9 3 4 1915.04 1963.05 55.71 o 11 3 4 1465.31 1316.13 37.64 o 13 3 4 80.34 63.17 11.84 o -8 4 4 179.81 159.66 18.69 o -6 4 4 938.06 950.79 53.20 o -4 4 4 158.25 332.39 32.41 o -2 4 4 1484.99 1545.39 87.60 o 0 4 4 2.72 3.93 11.44 o 2 4 4 384.97 416.67 18.76 o 4 4 4 1017.17 974.78 67.92 o 6 4 4 103.63 112.23 11.48 o 8 4 4 631.48 543.22 38.08 o -17 1 5 542.73 543.76 20.20 o -15 1 5 1983.70 2038.38 37.26 o -13 1 5 218.69 214.79 11.69 o -11 1 5 105.36 124.46 8.99 o -9 1 5 1333.39 1406.58 49.26 o -7 1 5 4454.72 5251.80 185.58 o -5 1 5 1092.09 1239.01 28.75 o -3 1 5 45.57 108.24 16.47 o -1 1 5 6124.42 6839.99 69.60 o 1 1 5 183.52 203.56 9.42 o 3 1 5 2732.71 2844.49 59.13 o 5 1 5 3608.89 3817.65 80.38 o 7 1 5 567.75 594.16 12.88 o 9 1 5 1991.80 2088.32 48.77 o 11 1 5 3844.82 4128.66 110.17 o 13 1 5 0.91 18.35 6.98 o 15 1 5 88.88 122.36 10.35 o -16 2 5 244.32 307.97 22.07 o -14 2 5 181.53 241.41 13.00 o -12 2 5 2449.92 2506.97 50.52 o -10 2 5 1596.77 1634.34 33.71 o -8 2 5 4641.93 4592.73 78.90 o -6 2 5 1071.41 1058.34 19.29 o -4 2 5 4848.25 4832.63 75.39 o -2 2 5 5092.91 5034.39 64.90 o 0 2 5 10316.45 11115.47 117.30 o 2 2 5 6199.53 6539.78 129.93 o 4 2 5 6371.70 6286.96 70.04 o 6 2 5 440.16 370.15 10.74 o 8 2 5 523.58 540.96 13.89 o 10 2 5 4227.14 4074.05 98.41 o 12 2 5 12.31 25.52 5.35 o 14 2 5 38.93 46.89 9.74 o -13 3 5 586.21 693.71 56.87 o -11 3 5 710.32 720.03 27.23 o -9 3 5 3204.14 3475.57 77.88 o -7 3 5 1212.83 1338.29 32.30 o -5 3 5 690.07 756.69 19.82 o -3 3 5 4916.32 5142.08 102.44 o -1 3 5 4926.47 4867.81 94.68 o 1 3 5 2.30 7.95 6.82 o 3 3 5 2065.22 2019.61 43.97 o 5 3 5 2015.98 1952.55 47.75 o 7 3 5 255.35 280.36 13.29 o 9 3 5 1526.32 1560.58 38.09 o 11 3 5 2046.35 1918.61 58.76 o -8 4 5 689.36 683.72 47.04 o -6 4 5 2221.54 2396.96 53.34 o -4 4 5 1221.71 1334.52 43.86 o -2 4 5 2380.46 2332.72 90.62 o 0 4 5 617.58 572.03 26.26 o 2 4 5 911.77 855.93 25.66 o 4 4 5 3466.90 3352.78 107.13 o 6 4 5 434.86 373.84 30.42 o 8 4 5 342.97 280.88 29.49 o -16 0 6 1808.37 1832.93 45.24 o -14 0 6 12326.93 12070.74 360.11 o -12 0 6 8733.60 8392.98 181.76 o -10 0 6 12.11 35.04 10.51 o -8 0 6 9817.69 9087.95 174.64 o -6 0 6 42287.38 36500.84 1130.88 o -4 0 6 2174.98 1929.99 46.21 o -2 0 6 65647.74 53065.14 2200.12 o 0 0 6 35144.52 41785.31 5955.20 o 2 0 6 12461.79 11465.68 703.99 o 4 0 6 94589.02 140911.27 597.10 o 6 0 6 9659.54 9191.26 1101.85 o 8 0 6 90.61 129.85 8.68 o 10 0 6 7250.91 7342.98 179.30 o 12 0 6 6739.39 6912.69 109.66 o 14 0 6 30.77 48.35 12.60 o 16 0 6 3129.57 3135.67 83.43 o -17 1 6 404.40 414.63 23.46 o -15 1 6 5349.91 5119.98 92.64 o -13 1 6 4079.61 4033.80 47.86 o -11 1 6 2802.72 2574.36 37.31 o -9 1 6 12404.70 12382.36 334.74 o -7 1 6 20503.53 21183.16 730.01 o -5 1 6 1126.63 1127.97 28.15 o -3 1 6 13576.42 13325.65 107.53 o -1 1 6 25210.10 23703.79 430.48 o 1 1 6 4623.18 4453.53 98.92 o 3 1 6 2078.36 2170.77 39.19 o 5 1 6 25315.29 25093.53 240.74 o 7 1 6 6676.35 6870.93 96.30 o 9 1 6 1735.50 1753.63 44.03 o 11 1 6 26727.65 27028.78 593.35 o 13 1 6 790.56 820.73 21.40 o 15 1 6 1487.56 1475.18 40.27 o -14 2 6 2129.37 2011.94 32.46 o -12 2 6 3977.49 4295.66 69.22 o -10 2 6 1615.86 1697.46 30.90 o -8 2 6 11590.27 11242.84 221.61 o -6 2 6 7533.00 7338.86 80.98 o -4 2 6 345.51 316.77 9.15 o -2 2 6 10985.45 10711.64 68.04 o 0 2 6 17306.91 18210.34 251.11 o 2 2 6 4.79 25.84 5.85 o 4 2 6 7307.88 7250.12 103.66 o 6 2 6 4790.23 4525.83 95.34 o 8 2 6 438.38 444.75 13.08 o 10 2 6 8028.98 8092.75 189.52 o 12 2 6 1967.02 1879.65 36.47 o 14 2 6 61.72 86.66 10.27 o -13 3 6 3544.36 3571.70 120.08 o -11 3 6 93.62 124.63 10.07 o -9 3 6 587.73 639.26 28.68 o -7 3 6 1808.47 1915.40 73.60 o -5 3 6 1928.46 2007.01 40.42 o -3 3 6 1191.21 1267.74 24.40 o -1 3 6 5141.37 5223.76 101.86 o 1 3 6 597.00 555.08 19.25 o 3 3 6 1668.63 1701.49 34.72 o 5 3 6 7724.30 8028.30 96.99 o 7 3 6 14.15 17.96 7.39 o 9 3 6 947.85 900.92 30.64 o 11 3 6 141.21 178.06 11.51 o -8 4 6 106.69 107.43 17.23 o -6 4 6 384.82 433.53 31.10 o -4 4 6 17.15 44.92 16.24 o -2 4 6 203.32 197.62 18.88 o 0 4 6 129.94 110.21 15.45 o 2 4 6 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