#------------------------------------------------------------------------------ #$Date: 2016-08-27 04:51:09 +0300 (Sat, 27 Aug 2016) $ #$Revision: 186049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/39/1543983.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_1543983 _cell_angle_alpha 90.000 _cell_angle_beta 101.426 _cell_angle_gamma 90.000 _cell_length_a 13.4142 _cell_length_b 12.6544 _cell_length_c 9.9644 _exptl_crystal_F_000 746.00 _reflns_d_resolution_high 0.7657 _cod_data_source_file bh4009Isup2.hkl _cod_data_source_block I _shelx_title ' z in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.45 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 3 0 0 71.81 135.74 20.64 o 4 0 0 5121.45 4545.10 173.61 o 5 0 0 11.37 3.44 6.15 o 6 0 0 740.46 673.94 35.09 o 7 0 0 52.45 74.17 14.61 o 8 0 0 106.63 107.28 17.69 o 9 0 0 27.24 48.44 14.53 o 10 0 0 127.00 123.89 17.19 o 11 0 0 493.78 469.34 52.14 o 12 0 0 2738.35 2687.16 184.65 o 13 0 0 39.31 36.05 25.26 o 14 0 0 252.05 289.29 47.88 o 15 0 0 81.55 62.57 17.77 o 16 0 0 0.70 -27.03 40.84 o 17 0 0 12.02 7.92 42.06 o 2 1 0 226.42 154.88 8.27 o 3 1 0 907.37 824.35 24.35 o 4 1 0 1030.18 1008.19 34.16 o 5 1 0 30.52 24.12 11.78 o 6 1 0 986.44 912.87 30.04 o 7 1 0 1366.87 1330.14 34.12 o 8 1 0 53.81 57.24 8.56 o 9 1 0 10.41 17.10 8.54 o 10 1 0 2.28 12.76 15.66 o 11 1 0 0.50 15.31 6.05 o 12 1 0 342.69 323.38 29.36 o 13 1 0 62.39 44.87 13.63 o 14 1 0 56.38 51.64 9.87 o 15 1 0 71.52 65.66 15.60 o 16 1 0 40.49 79.19 38.13 o 17 1 0 43.37 37.07 45.92 o 0 2 0 265.88 287.56 18.92 o 1 2 0 844.02 764.13 29.78 o 2 2 0 1230.60 1207.43 43.79 o 3 2 0 1746.46 1566.51 28.54 o 4 2 0 181.17 157.01 12.38 o 5 2 0 1583.30 1570.13 40.73 o 6 2 0 1498.23 1342.24 30.95 o 7 2 0 2258.12 2096.89 57.46 o 8 2 0 371.99 402.09 18.91 o 9 2 0 1765.55 1685.09 50.48 o 10 2 0 471.18 477.87 33.59 o 11 2 0 350.35 303.86 21.63 o 12 2 0 415.53 386.98 26.43 o 13 2 0 821.02 876.59 90.24 o 14 2 0 108.08 106.08 23.31 o 15 2 0 57.09 49.96 9.66 o 16 2 0 62.39 61.70 19.54 o 17 2 0 26.47 3.59 62.89 o 1 3 0 1481.23 1867.95 107.61 o 2 3 0 4462.33 4289.28 56.39 o 3 3 0 1710.66 1616.82 28.33 o 4 3 0 713.53 703.14 24.03 o 5 3 0 281.00 266.27 15.30 o 6 3 0 23.41 44.59 8.72 o 7 3 0 73.89 76.78 8.84 o 8 3 0 269.75 318.16 17.34 o 9 3 0 679.80 673.82 32.21 o 10 3 0 7.74 -13.26 16.87 o 11 3 0 4.42 18.43 10.84 o 12 3 0 115.65 109.46 11.55 o 13 3 0 441.96 464.74 41.88 o 14 3 0 1.07 10.65 7.70 o 15 3 0 3.35 12.69 10.82 o 16 3 0 4.23 25.58 17.48 o 0 4 0 1068.87 1134.86 47.77 o 1 4 0 640.18 716.35 50.42 o 2 4 0 1097.84 950.32 39.32 o 3 4 0 2485.66 2407.60 33.26 o 4 4 0 1643.03 1454.16 41.85 o 5 4 0 1693.74 1613.71 35.38 o 6 4 0 1603.64 1493.36 35.70 o 7 4 0 1866.00 1799.95 41.65 o 8 4 0 1342.85 1265.07 39.06 o 9 4 0 1343.32 1359.55 51.15 o 10 4 0 469.86 486.72 30.97 o 11 4 0 229.60 201.12 17.55 o 12 4 0 57.39 61.61 23.54 o 13 4 0 50.25 25.68 10.61 o 14 4 0 8.38 21.77 9.70 o 15 4 0 82.59 75.59 15.82 o 16 4 0 5.63 25.86 14.40 o 1 5 0 3159.16 3892.92 74.69 o 2 5 0 3745.02 3894.53 45.41 o 3 5 0 1761.37 1917.58 56.08 o 4 5 0 2319.04 2619.96 50.97 o 5 5 0 2027.29 2152.18 42.88 o 6 5 0 492.74 464.75 21.70 o 7 5 0 150.22 172.85 15.13 o 8 5 0 340.61 404.57 22.65 o 9 5 0 31.94 32.34 7.32 o 10 5 0 59.59 50.03 10.51 o 11 5 0 197.30 179.69 23.23 o 12 5 0 60.18 76.26 11.38 o 13 5 0 12.13 11.98 14.45 o 14 5 0 106.11 102.24 16.64 o 15 5 0 178.01 109.52 26.05 o 16 5 0 77.72 56.22 21.44 o 0 6 0 1293.29 1491.39 56.58 o 1 6 0 3287.86 3923.10 86.17 o 2 6 0 1789.95 1731.99 83.11 o 3 6 0 173.60 168.22 14.05 o 4 6 0 2153.56 2228.93 46.13 o 5 6 0 1206.39 1204.07 32.52 o 6 6 0 1117.54 1127.86 34.03 o 7 6 0 1065.37 1199.67 73.12 o 8 6 0 275.01 320.41 21.10 o 9 6 0 13.70 12.17 10.38 o 10 6 0 4.21 11.76 8.66 o 11 6 0 4.63 16.34 13.28 o 12 6 0 195.14 162.89 15.78 o 13 6 0 312.09 375.64 28.07 o 14 6 0 295.16 276.70 25.65 o 15 6 0 108.10 60.87 16.49 o 1 7 0 28.95 37.02 7.01 o 2 7 0 4.49 32.08 16.59 o 3 7 0 24.76 47.14 7.53 o 4 7 0 7.06 11.04 4.93 o 5 7 0 28.11 24.62 12.10 o 6 7 0 50.15 90.37 16.30 o 7 7 0 96.64 134.32 19.20 o 8 7 0 46.23 20.57 8.90 o 9 7 0 51.93 54.93 12.40 o 10 7 0 81.64 75.48 18.65 o 11 7 0 45.63 40.10 16.84 o 12 7 0 22.11 17.25 10.32 o 13 7 0 6.91 28.19 10.90 o 14 7 0 30.60 14.80 11.19 o 15 7 0 31.33 9.87 17.40 o 0 8 0 6.44 24.95 16.15 o 1 8 0 43.43 23.07 22.24 o 2 8 0 247.16 295.10 26.21 o 3 8 0 771.94 752.92 35.03 o 4 8 0 2650.91 2861.89 79.04 o 5 8 0 723.58 694.93 37.70 o 6 8 0 1204.33 1224.44 71.79 o 7 8 0 616.95 645.75 39.90 o 8 8 0 1209.31 1093.15 31.39 o 9 8 0 283.63 242.18 19.92 o 10 8 0 219.71 193.64 16.12 o 11 8 0 226.63 229.40 18.36 o 12 8 0 10.55 21.13 7.41 o 13 8 0 1.36 13.12 15.45 o 14 8 0 100.33 80.16 24.16 o 15 8 0 80.52 146.91 66.44 o 1 9 0 40.68 72.17 18.41 o 2 9 0 83.67 114.80 16.68 o 3 9 0 509.09 528.74 37.25 o 4 9 0 723.16 794.06 50.72 o 5 9 0 5.36 13.64 7.90 o 6 9 0 0.14 16.94 7.62 o 7 9 0 43.09 60.71 14.26 o 8 9 0 593.04 505.42 31.69 o 9 9 0 38.68 30.53 10.96 o 10 9 0 1.59 28.37 13.00 o 11 9 0 6.65 17.14 12.02 o 12 9 0 11.62 35.23 21.06 o 13 9 0 3.53 15.96 10.79 o 14 9 0 31.22 33.02 15.89 o 0 10 0 187.72 224.92 30.59 o 1 10 0 912.91 1003.04 78.04 o 2 10 0 821.51 799.75 77.13 o 3 10 0 761.30 792.06 51.86 o 4 10 0 955.58 1022.56 50.07 o 5 10 0 317.92 287.16 25.00 o 6 10 0 340.73 349.37 28.01 o 7 10 0 189.18 213.65 27.64 o 8 10 0 453.89 524.19 34.97 o 9 10 0 580.56 509.24 42.69 o 10 10 0 319.67 319.37 32.18 o 11 10 0 62.84 61.52 13.43 o 12 10 0 18.31 7.55 22.44 o 13 10 0 40.65 25.25 12.33 o 1 11 0 158.02 180.72 23.51 o 2 11 0 6.11 1.26 13.28 o 3 11 0 21.44 7.55 11.47 o 4 11 0 18.26 19.45 12.08 o 5 11 0 47.83 58.46 11.08 o 6 11 0 63.41 60.59 13.35 o 7 11 0 9.85 10.49 14.92 o 8 11 0 1.39 7.40 10.67 o 9 11 0 55.03 50.04 14.22 o 10 11 0 3.09 24.93 8.76 o 11 11 0 0.35 22.48 15.55 o 12 11 0 14.09 19.80 19.80 o 0 12 0 127.45 160.89 30.20 o 1 12 0 1020.68 983.05 46.47 o 2 12 0 602.50 624.18 66.12 o 3 12 0 579.36 574.69 41.50 o 4 12 0 205.88 218.88 25.31 o 5 12 0 21.32 14.77 13.64 o 6 12 0 2.62 -8.50 13.73 o 7 12 0 71.63 68.91 9.65 o 8 12 0 42.43 49.05 13.87 o 9 12 0 110.87 92.84 20.65 o 10 12 0 52.10 55.73 13.85 o 11 12 0 86.74 96.84 18.78 o 1 13 0 134.38 157.40 19.96 o 2 13 0 1.55 -18.50 19.49 o 3 13 0 0.43 -16.31 16.31 o 4 13 0 21.11 39.27 13.84 o 5 13 0 64.88 70.69 18.63 o 6 13 0 72.42 90.47 15.77 o 7 13 0 58.94 37.50 13.30 o 8 13 0 4.09 16.75 13.26 o 9 13 0 61.02 33.26 13.83 o 10 13 0 30.82 19.38 17.69 o 0 14 0 2295.50 2356.98 124.01 o 1 14 0 378.47 466.53 66.57 o 2 14 0 210.63 195.21 31.74 o 3 14 0 81.50 85.00 23.54 o 4 14 0 61.74 88.03 20.79 o 5 14 0 46.44 44.66 13.43 o 6 14 0 48.81 22.83 19.50 o 7 14 0 71.30 58.31 17.89 o 8 14 0 128.45 104.45 19.62 o 9 14 0 142.73 140.21 51.81 o 1 15 0 28.88 62.56 121.78 o 2 15 0 0.69 25.94 16.00 o 3 15 0 8.04 2.08 16.92 o 4 15 0 3.59 35.46 13.37 o 5 15 0 0.25 48.27 15.02 o 6 15 0 104.35 112.34 21.64 o 7 15 0 161.49 158.13 40.35 o 0 16 0 83.34 76.60 31.63 o 1 16 0 30.73 43.43 16.21 o 2 16 0 115.09 79.62 18.86 o 3 16 0 128.14 97.09 24.32 o 4 16 0 29.84 48.30 22.45 o -17 1 1 12.58 92.32 64.51 o -16 1 1 32.23 7.58 11.31 o -15 1 1 6.73 6.92 15.46 o -14 1 1 720.34 726.28 72.63 o -13 1 1 246.47 206.68 17.47 o -12 1 1 123.96 113.73 11.85 o -11 1 1 178.50 182.39 16.05 o -10 1 1 35.33 11.06 8.72 o -9 1 1 693.83 638.53 33.67 o -8 1 1 1286.95 1259.80 32.72 o -7 1 1 808.40 725.66 26.60 o -6 1 1 951.20 905.22 46.63 o -5 1 1 524.62 431.96 24.66 o -4 1 1 402.14 430.56 25.67 o -3 1 1 2107.48 1838.50 54.48 o -2 1 1 20253.57 20492.45 166.10 o -1 1 1 4304.68 4279.69 29.30 o 0 1 1 6917.41 6478.81 56.77 o 1 1 1 2910.18 2815.16 61.27 o 2 1 1 4828.02 4478.73 149.02 o 3 1 1 3520.22 3066.47 83.95 o 4 1 1 395.04 387.04 21.44 o 5 1 1 21.25 6.75 9.99 o 6 1 1 227.98 163.94 11.80 o 7 1 1 500.38 563.23 36.65 o 8 1 1 813.73 859.42 51.48 o 9 1 1 1126.80 1114.04 42.38 o 10 1 1 1576.39 1563.98 75.95 o 11 1 1 1299.88 1362.81 49.99 o 12 1 1 163.04 142.10 12.39 o 13 1 1 172.75 155.60 17.61 o 14 1 1 121.92 129.63 24.77 o 15 1 1 19.23 6.83 14.11 o 16 1 1 52.93 24.32 11.90 o -17 2 1 7.51 -6.79 17.78 o -16 2 1 1.62 6.06 11.14 o -15 2 1 1.92 2.48 9.62 o -14 2 1 328.62 306.07 23.73 o -13 2 1 117.84 110.93 12.57 o -12 2 1 0.44 25.16 10.71 o -11 2 1 0.07 -0.22 7.68 o -10 2 1 143.76 169.95 14.61 o -9 2 1 2.64 -7.44 7.44 o -8 2 1 58.68 60.09 10.03 o -7 2 1 49.09 57.84 7.11 o -6 2 1 631.52 608.26 20.78 o -5 2 1 20.05 37.40 9.13 o -4 2 1 3.52 7.56 5.99 o -3 2 1 294.96 301.52 12.36 o -2 2 1 16604.07 16458.84 123.10 o -1 2 1 18862.12 19243.85 251.96 o 0 2 1 116.50 87.22 5.36 o 1 2 1 3.21 19.81 5.56 o 2 2 1 2020.73 1995.32 62.31 o 3 2 1 87.13 60.01 9.23 o 4 2 1 0.07 5.92 7.74 o 5 2 1 193.81 159.18 15.82 o 6 2 1 28.32 30.57 7.69 o 7 2 1 256.38 246.36 19.31 o 8 2 1 341.18 423.91 29.03 o 9 2 1 122.89 135.07 14.91 o 10 2 1 127.45 121.44 11.70 o 11 2 1 712.21 678.66 38.91 o 12 2 1 173.49 174.99 16.81 o 13 2 1 24.30 15.58 6.90 o 14 2 1 7.10 36.31 15.00 o 15 2 1 9.16 23.89 9.82 o 16 2 1 0.25 24.28 29.97 o -17 3 1 56.20 62.24 26.79 o -16 3 1 109.60 88.65 28.84 o -15 3 1 334.71 327.29 30.74 o -14 3 1 45.35 41.99 8.49 o -13 3 1 169.14 183.07 26.91 o -12 3 1 393.96 349.14 25.61 o -11 3 1 936.21 936.98 43.46 o -10 3 1 548.94 500.25 38.28 o -9 3 1 338.27 375.80 31.28 o -8 3 1 901.41 903.08 31.02 o -7 3 1 2475.42 2403.01 50.81 o -6 3 1 642.86 517.42 18.20 o -5 3 1 2201.90 2119.43 38.54 o -4 3 1 454.31 428.06 18.04 o -3 3 1 18.70 20.68 6.23 o -2 3 1 7869.96 7924.03 122.93 o -1 3 1 2453.23 3121.09 53.85 o 0 3 1 2130.52 2543.40 60.35 o 1 3 1 6211.48 6107.93 148.58 o 2 3 1 4833.24 4627.47 96.84 o 3 3 1 1745.62 1592.41 30.14 o 4 3 1 3610.97 3440.31 66.94 o 5 3 1 1637.32 1583.07 34.22 o 6 3 1 180.21 155.92 12.20 o 7 3 1 1958.88 1854.98 60.66 o 8 3 1 963.20 913.57 37.24 o 9 3 1 765.37 733.16 34.00 o 10 3 1 74.96 84.46 21.46 o 11 3 1 1259.46 1251.80 45.74 o 12 3 1 7.09 11.75 8.26 o 13 3 1 44.24 36.30 11.56 o 14 3 1 34.05 45.45 14.52 o 15 3 1 25.78 29.85 19.69 o 16 3 1 142.51 148.27 29.69 o -16 4 1 1.96 55.02 20.95 o -15 4 1 20.04 37.13 11.80 o -14 4 1 47.78 36.39 11.33 o -13 4 1 32.65 29.82 9.59 o -12 4 1 61.51 37.91 6.46 o -11 4 1 3.68 9.20 5.90 o -10 4 1 0.00 32.49 12.49 o -9 4 1 333.74 296.35 18.82 o -8 4 1 17.10 14.66 7.20 o -7 4 1 149.42 155.91 14.64 o -6 4 1 1839.96 1862.84 38.18 o -5 4 1 880.19 990.55 29.61 o -4 4 1 92.74 102.25 11.30 o -3 4 1 455.12 465.10 22.43 o -2 4 1 4145.48 4184.55 368.70 o -1 4 1 128.52 162.54 20.98 o 0 4 1 406.42 441.01 28.90 o 1 4 1 26.35 29.63 10.33 o 2 4 1 1109.58 1102.83 34.60 o 3 4 1 0.68 3.61 18.34 o 4 4 1 384.14 384.64 24.24 o 5 4 1 115.36 103.61 9.91 o 6 4 1 15.53 40.80 8.76 o 7 4 1 634.54 629.43 26.90 o 8 4 1 0.83 31.29 8.75 o 9 4 1 104.59 117.58 11.29 o 10 4 1 204.47 178.24 15.69 o 11 4 1 81.37 90.60 10.10 o 12 4 1 407.67 358.61 41.46 o 13 4 1 341.52 357.66 25.99 o 14 4 1 207.99 190.52 21.11 o 15 4 1 20.84 5.55 11.17 o 16 4 1 9.61 9.30 56.18 o -16 5 1 0.84 -11.80 18.07 o -15 5 1 14.18 19.61 14.06 o -14 5 1 50.94 62.91 11.84 o -13 5 1 149.78 147.93 14.49 o -12 5 1 70.94 72.05 11.74 o -11 5 1 5.12 17.61 9.17 o -10 5 1 166.00 182.29 15.21 o -9 5 1 61.83 91.37 12.75 o -8 5 1 322.04 388.30 20.70 o -7 5 1 1294.69 1263.48 33.21 o -6 5 1 1313.87 1233.18 32.37 o -5 5 1 3426.36 3583.89 65.39 o -4 5 1 3267.69 3360.03 62.53 o -3 5 1 2700.37 2819.00 34.07 o -2 5 1 3345.15 3265.43 78.34 o -1 5 1 296.59 302.56 26.11 o 0 5 1 1084.37 1071.75 69.28 o 1 5 1 910.41 891.96 57.43 o 2 5 1 2170.81 2070.61 40.98 o 3 5 1 98.91 75.81 9.09 o 4 5 1 1279.15 1163.58 31.58 o 5 5 1 2403.28 2405.72 47.09 o 6 5 1 2664.86 2520.83 74.38 o 7 5 1 2970.23 3088.96 77.39 o 8 5 1 947.61 931.64 37.72 o 9 5 1 148.07 158.68 14.57 o 10 5 1 104.20 87.39 12.40 o 11 5 1 26.88 19.25 10.38 o 12 5 1 262.42 222.24 18.51 o 13 5 1 135.32 118.09 15.38 o 14 5 1 42.76 33.45 9.58 o 15 5 1 47.97 46.50 13.59 o 16 5 1 79.86 79.90 30.10 o -16 6 1 5.80 27.90 29.77 o -15 6 1 10.03 33.69 17.08 o -14 6 1 28.74 32.43 9.29 o -13 6 1 9.20 15.98 8.41 o -12 6 1 26.08 21.05 12.26 o -11 6 1 3.07 14.11 7.85 o -10 6 1 555.67 465.94 26.37 o -9 6 1 109.65 134.18 13.90 o -8 6 1 154.47 210.20 20.08 o -7 6 1 4.37 27.79 10.32 o -6 6 1 171.96 228.94 14.28 o -5 6 1 49.02 41.64 7.70 o -4 6 1 0.07 4.79 6.38 o -3 6 1 7.44 11.25 5.09 o -2 6 1 219.01 182.15 11.64 o -1 6 1 636.57 670.71 32.26 o 0 6 1 97.07 131.96 44.24 o 1 6 1 161.38 185.33 14.65 o 2 6 1 1797.41 2192.99 80.64 o 3 6 1 981.11 1023.71 28.48 o 4 6 1 263.12 291.54 20.34 o 5 6 1 83.39 90.30 10.23 o 6 6 1 64.31 63.37 17.67 o 7 6 1 31.34 75.89 29.48 o 8 6 1 366.84 338.06 26.85 o 9 6 1 315.66 279.17 19.96 o 10 6 1 7.70 -0.02 7.74 o 11 6 1 84.10 78.35 13.18 o 12 6 1 31.15 19.36 14.74 o 13 6 1 28.49 35.08 15.37 o 14 6 1 8.56 18.06 9.17 o 15 6 1 92.47 101.22 29.59 o -15 7 1 84.19 62.76 32.86 o -14 7 1 69.76 69.00 17.16 o -13 7 1 105.65 107.72 15.92 o -12 7 1 320.95 305.91 21.55 o -11 7 1 368.49 394.85 22.36 o -10 7 1 273.29 262.24 18.42 o -9 7 1 636.16 587.18 33.04 o -8 7 1 276.54 281.35 21.55 o -7 7 1 360.53 306.16 17.71 o -6 7 1 2673.00 2696.62 70.82 o -5 7 1 707.93 591.76 30.84 o -4 7 1 910.28 862.35 39.05 o -3 7 1 576.52 582.65 22.65 o -2 7 1 162.63 157.69 15.34 o -1 7 1 491.31 552.37 24.40 o 0 7 1 550.81 542.39 38.04 o 1 7 1 469.50 436.26 32.19 o 2 7 1 735.27 701.24 52.10 o 3 7 1 4554.83 4712.78 100.25 o 4 7 1 506.52 464.50 17.39 o 5 7 1 314.62 276.41 15.24 o 6 7 1 138.66 140.57 13.58 o 7 7 1 9.03 16.95 17.55 o 8 7 1 52.94 72.82 15.61 o 9 7 1 427.36 411.48 23.71 o 10 7 1 597.36 571.51 40.48 o 11 7 1 121.02 98.64 20.55 o 12 7 1 45.62 72.27 19.18 o 13 7 1 78.78 46.05 13.05 o 14 7 1 268.55 313.31 44.68 o 15 7 1 384.25 331.55 50.83 o -15 8 1 2.42 -19.37 22.75 o -14 8 1 3.61 29.64 12.76 o -13 8 1 11.77 35.71 12.10 o -12 8 1 23.45 29.82 11.07 o -11 8 1 0.13 11.15 9.78 o -10 8 1 389.46 339.63 21.28 o -9 8 1 521.66 421.98 25.70 o -8 8 1 247.65 241.96 21.24 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