#------------------------------------------------------------------------------ #$Date: 2016-08-10 04:15:55 +0300 (Wed, 10 Aug 2016) $ #$Revision: 185720 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/38/1543878.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_1543878 _cell_angle_alpha 90.000 _cell_angle_beta 97.371 _cell_angle_gamma 90.000 _cell_length_a 27.3649 _cell_length_b 9.4960 _cell_length_c 10.0932 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bt4022Isup2.hkl _cod_data_source_block I _shelx_title ' 127 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.13 _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 6 0 0 673.74 573.00 19.77 o 8 0 0 2444.03 2363.38 24.75 o 10 0 0 149.16 127.53 13.53 o 12 0 0 85.50 123.42 14.23 o 14 0 0 7493.79 7355.11 86.87 o 16 0 0 807.91 747.84 23.41 o 18 0 0 33.58 32.38 19.64 o 20 0 0 672.85 605.05 28.10 o 22 0 0 88.52 84.03 24.72 o 24 0 0 5704.77 5540.56 63.83 o 26 0 0 292.57 267.66 27.32 o 28 0 0 437.38 430.41 31.34 o 30 0 0 2.32 1.60 25.10 o 32 0 0 0.19 -0.26 26.28 o 5 1 0 3371.05 3296.52 15.19 o 7 1 0 40232.66 37295.06 75.73 o 9 1 0 22904.88 21754.62 72.49 o 11 1 0 15.81 10.33 5.39 o 13 1 0 694.95 636.55 9.73 o 15 1 0 863.54 878.63 13.75 o 17 1 0 2706.73 2632.86 25.75 o 19 1 0 150.30 153.09 15.31 o 21 1 0 196.16 213.81 17.62 o 23 1 0 593.67 570.29 21.06 o 25 1 0 18.24 12.94 16.58 o 27 1 0 511.48 507.55 21.79 o 29 1 0 254.78 234.18 20.29 o 31 1 0 158.06 137.17 19.89 o 0 2 0 8989.67 8071.80 71.76 o 2 2 0 5924.61 5434.32 24.39 o 4 2 0 7195.55 6886.23 23.69 o 6 2 0 3061.04 3024.17 19.52 o 8 2 0 10639.86 10340.62 38.49 o 10 2 0 12078.28 11774.79 56.69 o 12 2 0 931.69 919.23 10.78 o 14 2 0 3034.32 3143.50 19.09 o 16 2 0 2822.28 2810.80 19.20 o 18 2 0 861.64 921.95 17.67 o 20 2 0 24.32 22.30 11.21 o 22 2 0 51.12 47.61 16.78 o 24 2 0 42.13 51.80 16.01 o 26 2 0 1.12 3.87 16.22 o 28 2 0 11.11 5.54 18.22 o 30 2 0 28.89 25.20 18.39 o 1 3 0 3909.04 3607.99 15.22 o 3 3 0 416.89 353.61 7.34 o 5 3 0 149.83 120.46 6.27 o 7 3 0 495.71 461.07 8.64 o 9 3 0 3541.93 3814.95 20.89 o 11 3 0 3895.37 3803.62 21.98 o 13 3 0 2511.27 2520.92 17.94 o 15 3 0 3171.81 3031.95 20.42 o 17 3 0 237.40 235.89 12.59 o 19 3 0 62.90 64.56 12.33 o 21 3 0 75.12 109.68 17.89 o 23 3 0 1382.86 1430.88 26.06 o 25 3 0 993.76 979.70 24.27 o 27 3 0 117.25 117.79 18.21 o 29 3 0 1.26 9.23 17.91 o 31 3 0 6.53 -2.53 18.36 o 0 4 0 2446.94 2291.99 47.84 o 2 4 0 637.86 695.84 8.90 o 4 4 0 0.08 3.53 5.80 o 6 4 0 14862.53 15620.00 41.25 o 8 4 0 38.61 87.99 7.15 o 10 4 0 875.01 907.36 12.80 o 12 4 0 62.42 100.80 8.11 o 14 4 0 753.94 726.53 13.32 o 16 4 0 106.84 96.27 11.57 o 18 4 0 9726.92 9658.85 47.36 o 20 4 0 998.76 978.91 33.70 o 22 4 0 1370.27 1281.57 27.29 o 24 4 0 13.01 18.61 15.26 o 26 4 0 273.48 249.76 18.98 o 28 4 0 0.35 2.83 20.65 o 30 4 0 0.01 -3.60 22.29 o 1 5 0 78.92 88.61 11.75 o 3 5 0 2611.15 2572.51 16.93 o 5 5 0 239.72 298.55 8.14 o 7 5 0 79.86 74.64 7.41 o 9 5 0 3948.84 4260.54 25.69 o 11 5 0 691.13 689.43 13.19 o 13 5 0 305.77 290.30 11.08 o 15 5 0 906.00 898.57 15.55 o 17 5 0 4050.49 3951.11 31.68 o 19 5 0 1.85 12.28 14.06 o 21 5 0 2386.98 2336.03 42.13 o 23 5 0 3342.24 3172.26 49.86 o 25 5 0 22.02 14.23 18.26 o 27 5 0 106.43 123.07 20.54 o 0 6 0 3087.76 3196.01 42.37 o 2 6 0 1916.38 1989.72 25.03 o 4 6 0 101.05 116.47 8.11 o 6 6 0 1076.12 1090.65 13.63 o 8 6 0 43.12 46.91 8.03 o 10 6 0 309.86 314.68 10.79 o 12 6 0 68.13 60.61 11.71 o 14 6 0 284.65 288.58 14.29 o 16 6 0 1988.75 2030.89 49.35 o 18 6 0 48.28 78.81 31.47 o 20 6 0 221.56 223.33 38.77 o 22 6 0 453.08 444.90 43.06 o 24 6 0 754.71 731.41 32.83 o 26 6 0 48.25 47.65 28.48 o 1 7 0 498.01 444.79 18.82 o 3 7 0 169.28 154.30 17.01 o 5 7 0 12.89 16.58 15.67 o 7 7 0 1.69 18.76 15.21 o 9 7 0 1907.62 1872.79 27.54 o 11 7 0 147.51 133.54 16.09 o 13 7 0 133.18 153.69 15.92 o 15 7 0 142.97 120.38 20.68 o 17 7 0 100.68 100.17 17.23 o 19 7 0 49.50 47.45 22.61 o 21 7 0 67.02 96.68 24.39 o 23 7 0 60.26 102.29 25.14 o 25 7 0 431.02 407.20 30.72 o 0 8 0 1413.66 1346.19 38.89 o 2 8 0 126.72 107.59 18.46 o 4 8 0 52.62 50.28 17.38 o 6 8 0 169.76 188.23 18.27 o 8 8 0 3233.62 2999.89 35.00 o 10 8 0 74.42 74.72 15.75 o 12 8 0 2521.58 2328.55 31.77 o 14 8 0 51.96 78.26 19.09 o 16 8 0 28.33 39.44 19.20 o 18 8 0 66.77 80.16 21.99 o 20 8 0 18.52 39.75 21.45 o 22 8 0 172.52 185.63 23.42 o 1 9 0 911.57 878.82 25.09 o 3 9 0 29.04 19.66 17.66 o 5 9 0 327.00 280.45 19.98 o 7 9 0 1435.30 1502.97 29.05 o 9 9 0 0.43 7.09 16.34 o 11 9 0 504.98 488.13 21.39 o 13 9 0 3.07 -1.51 21.05 o 15 9 0 87.65 85.15 21.06 o 17 9 0 14.53 3.31 29.50 o 19 9 0 50.65 37.59 30.95 o 0 10 0 18.56 11.67 27.53 o 2 10 0 473.59 457.12 23.23 o 4 10 0 10.57 24.24 18.35 o 6 10 0 141.56 140.99 19.69 o 8 10 0 1180.20 1144.25 28.59 o 10 10 0 196.53 253.67 20.16 o 12 10 0 27.63 19.45 22.27 o 14 10 0 203.73 240.62 24.07 o 1 11 0 3.71 20.26 19.07 o 3 11 0 10.32 14.53 18.80 o 5 11 0 6.03 18.85 19.78 o 7 11 0 18.03 10.01 19.11 o -31 1 1 625.19 596.28 24.53 o -29 1 1 586.94 576.25 23.88 o -27 1 1 3186.75 3082.80 37.71 o -25 1 1 13.58 19.69 16.80 o -23 1 1 16.19 2.49 17.56 o -21 1 1 1268.55 1213.21 24.23 o -19 1 1 720.60 672.50 19.39 o -17 1 1 27.71 38.84 13.18 o -15 1 1 48.13 43.72 8.40 o -13 1 1 112.20 120.51 8.73 o -11 1 1 776.29 810.10 9.58 o -9 1 1 20396.37 19412.65 59.01 o -7 1 1 26453.98 25244.62 58.11 o -5 1 1 33273.82 30680.87 43.26 o -3 1 1 47004.74 41412.51 207.55 o -1 1 1 0.84 7.93 5.34 o 1 1 1 61.29 57.05 4.06 o 3 1 1 93105.35 78390.23 291.11 o 5 1 1 36.12 20.12 6.73 o 7 1 1 194.08 190.53 9.62 o 9 1 1 139.66 130.75 9.56 o 11 1 1 509.10 477.26 11.28 o 13 1 1 197.94 198.50 10.68 o 15 1 1 620.73 588.96 14.22 o 17 1 1 38.43 61.11 11.35 o 19 1 1 66.34 67.15 12.92 o 21 1 1 147.11 137.52 16.89 o 23 1 1 117.20 135.26 17.15 o 25 1 1 2.46 11.05 15.85 o 27 1 1 172.71 178.56 18.68 o 29 1 1 498.80 497.06 22.84 o 31 1 1 53.49 47.32 19.28 o -30 2 1 70.22 79.78 18.96 o -28 2 1 65.56 54.82 17.16 o -26 2 1 225.58 243.30 18.48 o -24 2 1 346.52 382.26 19.26 o -22 2 1 2177.34 2120.60 29.53 o -20 2 1 25.73 53.65 15.35 o -18 2 1 21.37 30.87 7.76 o -16 2 1 260.27 243.07 9.02 o -14 2 1 2978.56 3002.88 23.10 o -12 2 1 316.48 301.39 7.90 o -10 2 1 9225.50 9326.09 76.91 o -8 2 1 12581.77 12042.50 33.51 o -6 2 1 6090.85 5676.36 27.33 o -4 2 1 8759.34 8138.34 43.19 o -2 2 1 5.20 3.88 8.52 o 0 2 1 489.99 460.09 9.27 o 2 2 1 3093.92 2842.88 20.05 o 4 2 1 4603.40 4359.05 16.64 o 6 2 1 2445.44 2507.28 17.15 o 8 2 1 2212.41 2306.02 13.01 o 10 2 1 95.45 101.35 5.18 o 12 2 1 179.80 158.57 5.70 o 14 2 1 91.28 81.89 5.14 o 16 2 1 185.01 195.97 12.06 o 18 2 1 70.65 78.48 12.57 o 20 2 1 128.70 138.47 14.46 o 22 2 1 19.26 23.62 13.84 o 24 2 1 857.35 828.11 23.01 o 26 2 1 74.49 92.09 17.41 o 28 2 1 14.25 15.71 17.97 o 30 2 1 478.77 535.73 24.21 o -31 3 1 177.69 172.62 20.35 o -29 3 1 105.86 119.63 18.16 o -27 3 1 118.57 109.87 18.27 o -25 3 1 151.66 157.07 17.19 o -23 3 1 315.02 317.63 18.62 o -21 3 1 0.74 9.52 15.42 o -19 3 1 19.71 21.39 14.32 o -17 3 1 3498.17 3599.91 23.47 o -15 3 1 24460.99 24261.89 71.62 o -13 3 1 4673.63 4937.52 27.15 o -11 3 1 27.00 39.51 6.83 o -9 3 1 17686.82 17790.02 95.72 o -7 3 1 2626.02 2867.90 17.13 o -5 3 1 970.96 881.50 9.30 o -3 3 1 5446.62 5533.63 25.25 o -1 3 1 4421.76 4313.54 31.27 o 1 3 1 375.00 364.21 11.08 o 3 3 1 1441.99 1323.54 13.53 o 5 3 1 395.29 370.37 6.83 o 7 3 1 4483.69 4711.96 24.38 o 9 3 1 11508.45 11658.89 32.07 o 11 3 1 2882.74 3090.40 24.62 o 13 3 1 79.76 69.49 6.61 o 15 3 1 1528.40 1564.17 19.69 o 17 3 1 119.65 120.93 12.27 o 19 3 1 612.08 599.58 17.19 o 21 3 1 0.04 8.20 12.99 o 23 3 1 82.16 73.60 17.50 o 25 3 1 504.53 505.91 20.53 o 27 3 1 61.09 72.85 17.60 o 29 3 1 17.98 25.10 17.48 o -30 4 1 227.31 219.54 20.75 o -28 4 1 367.20 376.62 20.77 o -26 4 1 681.12 623.19 22.38 o -24 4 1 428.42 416.94 19.38 o -22 4 1 327.51 328.41 17.46 o -20 4 1 2755.31 2678.17 30.82 o -18 4 1 8723.02 8547.62 53.57 o -16 4 1 8.51 -0.12 8.53 o -14 4 1 3556.47 3596.58 31.43 o -12 4 1 2324.18 2385.41 19.66 o -10 4 1 198.85 261.87 8.97 o -8 4 1 1736.09 1864.70 15.10 o -6 4 1 20152.29 20469.00 99.98 o -4 4 1 4037.22 4145.11 18.79 o -2 4 1 751.85 719.20 13.19 o 0 4 1 4396.91 4243.11 28.95 o 2 4 1 4796.31 4907.59 41.14 o 4 4 1 86.44 87.63 5.49 o 6 4 1 2981.54 3026.76 18.11 o 8 4 1 4223.13 4389.44 33.34 o 10 4 1 1760.37 2001.48 14.86 o 12 4 1 114.72 124.04 7.53 o 14 4 1 277.45 279.14 11.01 o 16 4 1 69.47 83.03 10.55 o 18 4 1 1702.79 1710.25 20.49 o 20 4 1 2936.08 2847.40 26.01 o 22 4 1 89.57 103.80 16.56 o 24 4 1 210.55 222.71 24.22 o 26 4 1 178.72 166.66 25.58 o 28 4 1 23.10 26.14 20.75 o -29 5 1 1.89 8.25 29.75 o -27 5 1 789.55 810.18 40.06 o -25 5 1 2535.84 2373.17 51.49 o -23 5 1 10.97 24.65 18.53 o -21 5 1 2470.03 2460.09 30.25 o -19 5 1 234.97 238.25 18.39 o -17 5 1 1230.96 1253.50 21.37 o -15 5 1 159.64 158.56 10.42 o -13 5 1 22.97 28.58 8.82 o -11 5 1 1677.62 1725.96 17.17 o -9 5 1 1372.72 1604.28 15.71 o -7 5 1 391.14 370.78 9.22 o -5 5 1 1878.11 1899.58 26.45 o -3 5 1 136.11 104.49 10.47 o -1 5 1 5505.61 5615.98 32.36 o 1 5 1 2754.95 2889.00 25.48 o 3 5 1 390.79 407.99 11.98 o 5 5 1 19.91 13.97 5.79 o 7 5 1 1334.68 1338.00 17.19 o 9 5 1 406.54 336.47 9.35 o 11 5 1 1095.26 1082.88 13.04 o 13 5 1 2353.88 2299.84 21.04 o 15 5 1 176.76 171.51 13.75 o 17 5 1 231.90 261.31 14.96 o 19 5 1 1246.55 1203.37 21.62 o 21 5 1 29.90 23.66 15.09 o 23 5 1 476.67 433.21 26.74 o 25 5 1 2.76 -1.91 22.12 o 27 5 1 166.68 166.16 24.68 o -26 6 1 14.88 61.18 28.13 o -24 6 1 0.78 -0.01 25.72 o -22 6 1 30.64 47.44 27.06 o -16 6 1 74.52 73.03 15.56 o -14 6 1 181.25 168.74 13.19 o -12 6 1 91.20 94.71 12.88 o -10 6 1 1713.73 1660.52 22.13 o -8 6 1 3021.81 3079.44 27.52 o -6 6 1 59.93 47.34 11.45 o -4 6 1 474.12 463.08 14.91 o -2 6 1 1993.71 1987.19 25.13 o 0 6 1 25.66 8.60 13.17 o 2 6 1 9.14 25.05 13.04 o 4 6 1 219.36 259.60 12.53 o 6 6 1 1486.37 1473.70 20.23 o 8 6 1 155.31 129.38 11.88 o 10 6 1 573.99 544.67 15.04 o 12 6 1 127.69 135.65 11.15 o 14 6 1 45.21 46.52 12.94 o 16 6 1 692.50 776.55 19.04 o 18 6 1 113.69 94.66 13.35 o 20 6 1 467.70 435.14 20.16 o 22 6 1 617.38 659.61 23.22 o 24 6 1 492.44 541.08 44.82 o 26 6 1 179.95 144.02 41.29 o -25 7 1 597.25 688.73 31.05 o -23 7 1 76.75 79.88 22.58 o -21 7 1 169.70 168.89 29.33 o -19 7 1 12.28 42.55 40.29 o -17 7 1 147.04 150.32 43.31 o -15 7 1 263.04 358.93 18.45 o -13 7 1 68.54 84.03 16.70 o -11 7 1 22.31 28.23 17.41 o -9 7 1 838.60 833.63 24.88 o -7 7 1 1.64 6.59 11.24 o -5 7 1 257.82 259.66 13.81 o -3 7 1 165.37 157.30 17.32 o -1 7 1 622.78 618.30 21.30 o 1 7 1 634.02 668.88 20.82 o 3 7 1 283.55 324.33 18.42 o 5 7 1 3020.52 2879.47 28.38 o 7 7 1 71.79 57.81 12.42 o 9 7 1 1164.33 1114.79 20.27 o 11 7 1 56.40 44.54 13.51 o 13 7 1 2.69 12.38 16.23 o 15 7 1 789.58 713.59 23.26 o 17 7 1 849.77 801.62 24.58 o 19 7 1 188.59 161.40 23.68 o 21 7 1 99.79 104.22 23.63 o 23 7 1 616.15 603.55 31.08 o -22 8 1 76.92 68.06 19.44 o -20 8 1 51.80 50.45 29.16 o -18 8 1 182.06 170.36 30.30 o -16 8 1 53.33 87.53 28.38 o -14 8 1 466.20 408.63 18.86 o -12 8 1 694.96 807.21 22.68 o -10 8 1 2.07 8.83 15.14 o -8 8 1 34.26 20.37 15.87 o -6 8 1 213.39 231.08 18.31 o -4 8 1 70.26 58.31 18.11 o -2 8 1 7.51 7.83 17.74 o 0 8 1 578.68 585.15 21.77 o 2 8 1 3976.72 3864.07 38.93 o 4 8 1 153.63 134.19 18.22 o 6 8 1 3.34 9.53 16.37 o 8 8 1 0.27 14.13 15.17 o 10 8 1 23.97 28.44 15.08 o 12 8 1 793.98 778.02 31.48 o 14 8 1 1349.65 1245.29 36.81 o 16 8 1 441.92 443.03 26.98 o 18 8 1 467.83 492.47 23.04 o 20 8 1 110.49 153.09 24.48 o 22 8 1 313.53 355.28 29.01 o -19 9 1 0.08 -1.69 29.22 o -17 9 1 0.01 17.81 28.38 o -15 9 1 157.22 139.93 30.55 o -13 9 1 17.70 26.22 16.31 o -11 9 1 142.84 152.22 18.30 o -9 9 1 110.31 96.21 17.21 o -7 9 1 560.78 553.27 21.89 o -5 9 1 251.04 235.23 19.26 o -3 9 1 127.83 137.81 19.59 o -1 9 1 225.86 212.82 19.08 o 1 9 1 1364.05 1292.49 27.89 o 3 9 1 1325.61 1289.72 27.70 o 5 9 1 4080.93 3847.77 41.58 o 7 9 1 1423.50 1459.49 28.75 o 9 9 1 131.09 157.31 18.43 o 11 9 1 2458.60 2309.63 41.64 o 13 9 1 7.34 19.55 21.30 o 15 9 1 1066.04 1033.33 32.13 o 17 9 1 462.68 568.85 27.49 o -14 10 1 22.32 20.36 29.81 o -12 10 1 285.70 305.58 21.66 o -10 10 1 20.80 32.84 18.21 o -8 10 1 5.59 3.35 18.11 o -6 10 1 320.85 307.25 21.76 o -4 10 1 74.51 80.13 19.49 o -2 10 1 343.92 356.07 21.53 o 0 10 1 81.51 96.53 19.34 o 2 10 1 323.39 300.68 21.91 o 4 10 1 275.37 257.02 20.78 o 6 10 1 15.90 14.06 18.21 o 8 10 1 343.39 447.30 22.95 o 10 10 1 1024.79 1013.45 33.46 o 12 10 1 12.50 46.44 22.08 o 14 10 1 91.15 126.27 24.10 o -7 11 1 12.19 12.23 18.93 o -5 11 1 2.07 19.46 20.01 o -3 11 1 0.13 18.63 19.81 o -1 11 1 16.84 46.04 19.85 o 1 11 1 43.18 48.70 19.52 o 3 11 1 26.34 44.54 19.80 o 5 11 1 226.31 207.85 21.48 o -32 0 2 1635.12 1518.62 45.83 o -30 0 2 67.73 65.45 26.83 o -28 0 2 1638.38 1451.84 41.48 o -26 0 2 762.16 728.69 32.56 o -24 0 2 6558.57 5995.57 102.60 o -22 0 2 745.86 658.99 31.10 o -20 0 2 622.66 603.20 28.84 o -18 0 2 509.95 476.45 27.44 o -16 0 2 2756.09 2758.04 37.56 o -14 0 2 1405.32 1574.66 40.03 o -12 0 2 388.80 338.55 14.46 o -10 0 2 2443.84 2593.73 26.99 o -8 0 2 679.04 757.27 16.20 o -6 0 2 29901.78 27466.76 184.18 o -4 0 2 28173.91 24786.88 135.71 o -2 0 2 13152.14 11614.38 25.63 o 0 0 2 49052.03 42830.57 126.18 o 2 0 2 200.69 134.63 6.03 o 4 0 2 478.02 481.72 8.74 o 6 0 2 16.53 30.09 5.00 o 8 0 2 162.86 167.27 12.44 o 10 0 2 479.58 463.42 43.18 o 12 0 2 126.68 97.50 4.94 o 14 0 2 253.45 252.83 6.67 o 16 0 2 2088.80 2102.15 49.10 o 18 0 2 1433.29 1527.32 47.59 o 20 0 2 19.99 30.97 30.21 o 22 0 2 460.57 471.07 28.29 o 24 0 2 864.33 868.70 32.75 o 26 0 2 55.73 52.04 24.03 o 28 0 2 219.78 224.44 28.40 o 30 0 2 1803.76 1973.67 49.13 o -31 1 2 37.10 32.51 18.84 o -29 1 2 66.37 82.63 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