#------------------------------------------------------------------------------ #$Date: 2017-01-08 06:00:40 +0200 (Sun, 08 Jan 2017) $ #$Revision: 190041 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/50/1545011.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_1545011 _cell_angle_alpha 90.000 _cell_angle_beta 108.576 _cell_angle_gamma 90.000 _cell_length_a 9.1224 _cell_length_b 18.7734 _cell_length_c 7.7027 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file is4014Isup2.hkl _cod_data_source_block I _shelx_title ' SH088' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.08 _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 1 0 0 1007.97 980.54 27.31 o 2 0 0 15127.57 17210.12 766.31 o 3 0 0 47925.16 55643.35 3196.45 o 4 0 0 3474.14 3594.58 111.75 o 5 0 0 23121.35 27697.15 1566.62 o 6 0 0 196.84 179.60 14.20 o 7 0 0 2048.04 2107.13 119.33 o 8 0 0 1584.12 1709.75 122.36 o 9 0 0 145.98 134.60 13.92 o 10 0 0 140.25 126.65 17.54 o 1 1 0 389.70 398.71 7.63 o 2 1 0 6680.68 7055.18 178.87 o 3 1 0 3928.75 4352.14 98.93 o 4 1 0 5.53 7.81 1.31 o 5 1 0 446.36 487.26 11.47 o 6 1 0 539.20 520.52 15.80 o 7 1 0 574.40 550.14 20.22 o 8 1 0 198.14 213.52 12.34 o 9 1 0 131.41 127.54 10.45 o 10 1 0 53.55 56.72 5.29 o 0 2 0 13047.09 13426.22 647.59 o 1 2 0 1092.72 1111.00 17.97 o 2 2 0 486.76 453.13 7.64 o 3 2 0 1815.49 2067.65 41.19 o 4 2 0 3094.10 3364.50 74.78 o 5 2 0 4209.35 4469.73 115.64 o 6 2 0 809.25 748.13 24.91 o 7 2 0 1852.32 1871.26 68.76 o 8 2 0 898.02 852.94 59.74 o 9 2 0 3.29 5.42 3.52 o 10 2 0 91.66 79.71 8.00 o 1 3 0 713.16 749.27 11.82 o 2 3 0 318.59 311.83 5.28 o 3 3 0 6921.10 7373.97 181.71 o 4 3 0 1285.80 1197.31 27.63 o 5 3 0 67.37 65.65 2.24 o 6 3 0 881.16 842.37 28.20 o 7 3 0 441.77 399.68 16.97 o 8 3 0 901.28 868.78 51.93 o 9 3 0 5.71 3.36 2.06 o 10 3 0 509.30 521.25 66.40 o 0 4 0 8927.19 10461.43 386.37 o 1 4 0 4798.87 5270.98 118.61 o 2 4 0 2208.52 2350.63 45.41 o 3 4 0 191.23 205.45 3.91 o 4 4 0 887.50 938.29 18.60 o 5 4 0 1533.92 1528.67 34.36 o 6 4 0 853.47 809.09 27.15 o 7 4 0 855.13 889.02 35.25 o 8 4 0 529.95 513.07 26.49 o 9 4 0 1.12 1.05 1.41 o 10 4 0 48.87 53.04 8.48 o 1 5 0 12361.70 14264.15 418.38 o 2 5 0 590.94 543.83 8.38 o 3 5 0 4300.04 4548.94 102.01 o 4 5 0 7976.22 9064.71 276.54 o 5 5 0 359.44 344.63 8.18 o 6 5 0 25.67 27.21 3.39 o 7 5 0 64.91 53.30 5.09 o 8 5 0 644.18 653.31 28.99 o 9 5 0 401.04 387.30 31.45 o 10 5 0 412.11 500.90 65.66 o 0 6 0 241.69 261.76 7.02 o 1 6 0 3251.10 3822.31 83.84 o 2 6 0 34.57 38.21 1.33 o 3 6 0 385.06 356.76 7.03 o 4 6 0 869.39 835.69 21.23 o 5 6 0 1116.75 1119.37 28.65 o 6 6 0 1046.53 993.53 37.06 o 7 6 0 154.30 154.62 9.07 o 8 6 0 292.87 293.22 15.09 o 9 6 0 13.90 14.69 2.98 o 10 6 0 172.35 205.94 19.05 o 1 7 0 2329.87 2719.85 54.72 o 2 7 0 3154.55 3220.15 72.05 o 3 7 0 5987.48 6240.77 161.24 o 4 7 0 4846.65 5549.18 166.77 o 5 7 0 714.16 677.57 22.64 o 6 7 0 24.73 29.56 3.34 o 7 7 0 34.96 32.96 4.38 o 8 7 0 558.36 590.89 33.90 o 9 7 0 698.89 726.69 45.41 o 0 8 0 511.63 470.52 12.91 o 1 8 0 234.37 255.36 4.97 o 2 8 0 69.02 108.01 3.33 o 3 8 0 967.47 991.30 24.35 o 4 8 0 168.91 160.44 4.86 o 5 8 0 172.02 186.93 8.45 o 6 8 0 167.13 168.10 8.34 o 7 8 0 193.48 185.77 12.60 o 8 8 0 37.45 43.45 6.10 o 9 8 0 12.71 12.60 3.64 o 1 9 0 496.18 549.60 10.55 o 2 9 0 11431.83 13227.64 451.70 o 3 9 0 3501.67 3489.56 111.85 o 4 9 0 1704.71 1549.41 55.99 o 5 9 0 2392.47 2263.36 89.15 o 6 9 0 267.07 249.10 13.04 o 7 9 0 615.67 639.64 34.40 o 8 9 0 351.72 364.94 20.64 o 9 9 0 1059.05 1185.66 65.82 o 0 10 0 3758.66 4160.10 150.71 o 1 10 0 542.55 581.16 13.24 o 2 10 0 149.97 179.27 4.50 o 3 10 0 0.08 4.48 0.96 o 4 10 0 57.04 64.02 5.54 o 5 10 0 1004.52 932.24 38.26 o 6 10 0 1008.86 934.78 41.57 o 7 10 0 102.86 101.19 7.20 o 8 10 0 1.28 6.63 3.71 o 9 10 0 29.22 26.93 4.55 o 1 11 0 325.57 289.93 6.67 o 2 11 0 3109.61 3150.21 81.79 o 3 11 0 1190.00 1133.36 43.49 o 4 11 0 1561.44 1482.79 67.45 o 5 11 0 1260.66 1129.61 60.07 o 6 11 0 83.19 82.49 6.35 o 7 11 0 0.46 1.25 2.20 o 8 11 0 44.08 42.95 5.77 o 9 11 0 600.83 544.53 111.69 o 0 12 0 1614.23 1620.99 64.68 o 1 12 0 3425.31 3494.82 92.75 o 2 12 0 1037.59 984.98 27.07 o 3 12 0 53.63 45.46 4.91 o 4 12 0 3.43 7.89 3.44 o 5 12 0 898.22 856.36 48.52 o 6 12 0 986.66 939.00 47.58 o 7 12 0 80.46 72.73 7.59 o 8 12 0 310.35 311.65 42.51 o 1 13 0 39.97 35.32 1.86 o 2 13 0 682.34 622.95 21.81 o 3 13 0 592.67 513.78 30.36 o 4 13 0 145.97 136.71 13.87 o 5 13 0 78.13 83.89 7.34 o 6 13 0 0.08 1.17 2.87 o 7 13 0 4.39 4.43 3.33 o 8 13 0 83.11 89.02 7.14 o 0 14 0 26.64 31.47 6.06 o 1 14 0 3010.94 2975.20 143.57 o 2 14 0 1289.25 1131.81 72.56 o 3 14 0 383.26 322.02 18.16 o 4 14 0 0.16 2.50 2.46 o 5 14 0 863.70 847.89 67.09 o 6 14 0 1226.98 1252.07 76.88 o 7 14 0 37.66 46.14 5.29 o 8 14 0 514.80 614.92 28.63 o 1 15 0 895.38 840.33 36.81 o 2 15 0 119.08 119.82 16.39 o 3 15 0 31.23 28.18 3.81 o 4 15 0 320.44 292.61 26.25 o 5 15 0 88.47 86.75 9.69 o 6 15 0 0.29 1.73 2.33 o 7 15 0 4.70 2.04 2.32 o 0 16 0 1862.11 1810.96 123.15 o 1 16 0 1772.68 1678.85 89.80 o 2 16 0 228.43 243.33 21.56 o 3 16 0 48.89 45.83 5.87 o 4 16 0 15.92 16.21 3.25 o 5 16 0 675.44 588.66 79.72 o 6 16 0 1128.11 1156.91 106.19 o 7 16 0 182.62 179.86 18.40 o 1 17 0 278.25 258.93 18.48 o 2 17 0 993.57 1009.37 76.45 o 3 17 0 12.28 16.80 7.54 o 4 17 0 54.37 44.12 6.01 o 5 17 0 409.34 413.47 42.96 o 6 17 0 11.50 11.07 2.72 o 0 18 0 362.52 325.23 35.07 o 1 18 0 1089.83 1024.17 67.15 o 2 18 0 888.35 854.02 55.38 o 3 18 0 62.36 60.23 8.56 o 4 18 0 256.34 228.28 37.33 o 5 18 0 27.89 25.68 4.60 o 6 18 0 488.26 469.84 61.38 o 1 19 0 67.94 64.53 6.97 o 2 19 0 443.55 448.26 43.84 o 3 19 0 236.43 230.02 40.78 o 4 19 0 291.44 301.57 68.65 o 5 19 0 163.04 160.08 37.06 o 0 20 0 841.25 710.09 66.30 o 1 20 0 3.50 7.30 5.16 o 2 20 0 6.94 4.89 3.04 o 3 20 0 113.89 125.68 25.37 o 4 20 0 410.31 289.41 129.27 o 1 21 0 88.40 92.72 16.13 o 2 21 0 413.15 319.31 99.38 o 3 21 0 359.73 194.23 135.28 o 1 22 0 2.33 1.99 2.05 o 2 22 0 12.41 7.92 4.25 o -10 1 1 237.44 231.07 29.03 o -9 1 1 1128.60 1249.13 59.47 o -8 1 1 1446.26 1531.58 67.84 o -7 1 1 55.46 63.29 4.60 o -6 1 1 1.42 5.60 1.54 o -5 1 1 2502.75 2657.96 67.59 o -4 1 1 6393.93 6316.77 164.26 o -3 1 1 5955.67 6301.81 158.76 o -2 1 1 15598.39 16648.47 485.83 o -1 1 1 31.89 36.44 1.06 o 0 1 1 1401.00 1460.48 29.16 o 1 1 1 8.04 18.15 1.04 o 2 1 1 20815.03 21981.40 642.55 o 3 1 1 8862.70 9658.14 249.44 o 4 1 1 180.63 175.21 5.28 o 5 1 1 5259.86 5452.04 143.69 o 6 1 1 40.10 41.57 3.12 o 7 1 1 2597.80 2450.97 111.18 o 8 1 1 3.24 10.07 3.77 o 9 1 1 457.59 534.48 28.51 o -10 2 1 67.02 53.60 6.45 o -9 2 1 25.01 21.93 4.21 o -8 2 1 954.31 964.77 40.34 o -7 2 1 44.70 37.09 3.63 o -6 2 1 254.32 272.21 8.87 o -5 2 1 2633.44 2653.35 67.34 o -4 2 1 1262.03 1425.35 29.05 o -3 2 1 2.05 2.83 0.80 o -2 2 1 1929.90 2160.33 44.70 o -1 2 1 19404.23 21044.78 667.47 o 0 2 1 364.43 366.83 7.59 o 1 2 1 6143.05 7055.01 202.19 o 2 2 1 4948.18 5314.93 117.37 o 3 2 1 30.52 49.77 1.68 o 4 2 1 3032.02 3369.07 71.77 o 5 2 1 115.26 108.96 3.10 o 6 2 1 159.76 129.99 5.84 o 7 2 1 192.52 204.24 10.68 o 8 2 1 185.88 167.06 15.27 o 9 2 1 22.59 31.26 4.73 o -10 3 1 322.13 350.85 37.48 o -9 3 1 410.51 479.67 35.84 o -8 3 1 431.73 426.06 26.20 o -7 3 1 330.69 332.81 12.55 o -6 3 1 1.87 3.29 1.66 o -5 3 1 2169.86 2352.07 62.15 o -4 3 1 3506.35 3874.92 94.78 o -3 3 1 5935.18 6366.05 173.12 o -2 3 1 15543.27 16905.49 498.48 o -1 3 1 3016.09 3302.85 71.19 o 0 3 1 208.86 214.30 3.99 o 1 3 1 3.03 9.24 0.98 o 2 3 1 4889.63 5132.98 116.28 o 3 3 1 11420.10 12374.77 338.38 o 4 3 1 1768.88 1720.16 32.41 o 5 3 1 719.79 754.11 17.01 o 6 3 1 238.01 248.77 10.51 o 7 3 1 382.47 352.63 13.30 o 8 3 1 599.72 584.15 33.82 o 9 3 1 341.29 307.29 43.45 o -10 4 1 9.49 10.27 2.76 o -9 4 1 48.81 45.97 5.22 o -8 4 1 1354.39 1389.36 82.19 o -7 4 1 556.17 528.79 27.34 o -6 4 1 482.82 489.99 15.64 o -5 4 1 6431.81 7572.89 234.77 o -4 4 1 56.71 56.94 2.41 o -3 4 1 2220.92 2496.50 59.76 o -2 4 1 11.87 6.96 0.94 o -1 4 1 6508.87 6927.50 169.91 o 0 4 1 16720.79 19687.90 620.00 o 1 4 1 4498.44 4903.10 109.08 o 2 4 1 1180.72 1200.50 20.85 o 3 4 1 84.20 106.91 2.70 o 4 4 1 13.23 11.83 1.07 o 5 4 1 1411.94 1335.78 37.39 o 6 4 1 2386.70 2341.13 93.21 o 7 4 1 72.84 77.81 4.77 o 8 4 1 241.49 221.50 22.14 o 9 4 1 120.16 122.64 16.91 o -10 5 1 427.69 458.26 31.67 o -9 5 1 99.07 96.62 13.43 o -8 5 1 177.74 184.52 10.09 o -7 5 1 1069.34 1047.12 36.68 o -6 5 1 108.76 96.93 5.10 o -5 5 1 108.66 112.88 3.64 o -4 5 1 301.15 294.50 6.53 o -3 5 1 5908.97 6294.22 179.47 o -2 5 1 290.53 313.86 5.68 o -1 5 1 449.93 470.75 7.83 o 0 5 1 3193.50 3640.20 73.85 o 1 5 1 5714.94 6345.54 145.86 o 2 5 1 5494.82 6187.41 143.56 o 3 5 1 291.87 290.58 4.90 o 4 5 1 3036.02 2989.48 71.23 o 5 5 1 447.32 447.29 12.80 o 6 5 1 48.51 43.62 3.88 o 7 5 1 44.82 53.33 5.18 o 8 5 1 538.68 524.56 38.14 o 9 5 1 172.36 177.93 14.63 o -10 6 1 57.40 64.66 5.93 o -9 6 1 10.88 11.06 3.09 o -8 6 1 238.46 269.21 14.64 o -7 6 1 430.02 438.49 18.19 o -6 6 1 3703.28 3729.68 144.51 o -5 6 1 5982.70 6225.41 179.03 o -4 6 1 43.20 39.72 1.99 o -3 6 1 150.67 181.30 6.04 o -2 6 1 158.19 200.09 3.79 o -1 6 1 12444.67 13649.27 386.38 o 0 6 1 10067.11 11115.40 282.63 o 1 6 1 6315.54 6982.94 160.42 o 2 6 1 4544.25 4907.54 108.89 o 3 6 1 705.60 725.39 13.32 o 4 6 1 1256.28 1254.15 29.47 o 5 6 1 1256.70 1136.91 32.81 o 6 6 1 4933.40 5199.44 259.55 o 7 6 1 1602.11 1688.64 85.33 o 8 6 1 81.48 95.98 7.57 o 9 6 1 57.90 65.41 6.63 o -10 7 1 148.98 157.96 12.38 o -9 7 1 28.25 28.30 4.31 o -8 7 1 26.29 37.38 4.79 o -7 7 1 76.48 79.55 7.92 o -6 7 1 1864.94 1876.24 67.36 o -5 7 1 0.10 3.77 1.66 o -4 7 1 122.92 134.83 4.59 o -3 7 1 4935.46 5674.56 146.88 o -2 7 1 356.95 325.89 6.58 o -1 7 1 1653.34 1970.37 36.18 o 0 7 1 1294.44 1473.17 25.77 o 1 7 1 751.07 716.22 11.34 o 2 7 1 20.03 31.20 2.86 o 3 7 1 569.15 554.78 12.84 o 4 7 1 588.28 595.82 15.36 o 5 7 1 50.57 35.76 5.05 o 6 7 1 66.59 71.82 6.81 o 7 7 1 167.63 176.66 12.21 o 8 7 1 11.00 14.48 4.06 o 9 7 1 8.20 4.35 2.15 o -10 8 1 6.41 4.92 2.89 o -9 8 1 150.34 158.93 9.38 o -8 8 1 133.14 149.41 9.14 o -7 8 1 3223.36 3311.31 156.79 o -6 8 1 3288.81 3208.96 123.22 o -5 8 1 20.68 22.32 2.68 o -4 8 1 2081.60 2171.49 58.49 o -3 8 1 192.96 232.27 6.31 o -2 8 1 11841.46 13672.79 466.45 o -1 8 1 6075.51 6688.44 172.57 o 0 8 1 3305.24 3328.03 72.27 o 1 8 1 4227.34 4429.59 102.04 o 2 8 1 1452.78 1484.12 29.78 o 3 8 1 677.85 677.47 16.40 o 4 8 1 1166.03 1114.16 40.23 o 5 8 1 2587.09 2473.40 110.02 o 6 8 1 254.32 263.41 13.80 o 7 8 1 815.32 884.92 45.12 o 8 8 1 580.58 640.04 31.74 o 9 8 1 8.69 10.81 3.45 o -9 9 1 422.06 425.63 27.81 o -8 9 1 38.56 39.61 4.65 o -7 9 1 682.56 669.07 30.09 o -6 9 1 392.75 390.71 15.68 o -5 9 1 56.64 48.98 3.61 o -4 9 1 3338.01 3668.69 110.27 o -3 9 1 288.23 312.21 8.31 o -2 9 1 30.10 25.80 1.66 o -1 9 1 2535.26 2886.63 63.26 o 0 9 1 1227.15 1390.27 30.46 o 1 9 1 361.89 393.77 7.26 o 2 9 1 546.62 672.62 16.38 o 3 9 1 320.46 298.82 11.47 o 4 9 1 506.08 512.87 20.79 o 5 9 1 17.64 13.65 3.53 o 6 9 1 47.51 46.99 5.33 o 7 9 1 22.41 25.94 5.32 o 8 9 1 38.88 42.11 6.55 o 9 9 1 154.81 156.87 19.51 o -9 10 1 236.69 252.55 14.70 o -8 10 1 8.33 13.98 4.57 o -7 10 1 756.93 715.39 31.26 o -6 10 1 2976.92 2726.43 113.07 o -5 10 1 657.92 630.99 23.33 o -4 10 1 648.72 575.96 17.98 o -3 10 1 1.16 1.98 1.05 o -2 10 1 1488.71 1397.54 33.27 o -1 10 1 2061.92 2231.37 55.56 o 0 10 1 6950.02 7668.54 221.76 o 1 10 1 4049.91 4177.41 115.34 o 2 10 1 139.64 152.45 5.29 o 3 10 1 125.27 105.21 4.79 o 4 10 1 712.18 672.05 27.06 o 5 10 1 1846.08 1834.49 78.84 o 6 10 1 528.84 523.70 23.43 o 7 10 1 1216.96 1226.99 63.40 o 8 10 1 168.67 192.19 11.44 o -9 11 1 145.79 133.19 13.29 o -8 11 1 92.18 83.66 7.46 o -7 11 1 176.96 153.22 8.76 o -6 11 1 71.80 67.95 4.77 o -5 11 1 401.06 352.13 19.89 o -4 11 1 840.68 755.48 27.21 o -3 11 1 1957.27 1905.74 63.81 o -2 11 1 563.81 574.58 12.83 o -1 11 1 733.96 745.60 19.12 o 0 11 1 174.47 175.52 4.46 o 1 11 1 1886.04 1949.60 64.60 o 2 11 1 702.81 685.00 21.68 o 3 11 1 333.89 314.34 15.08 o 4 11 1 1932.41 1820.00 112.88 o 5 11 1 86.51 84.79 6.46 o 6 11 1 31.57 35.35 4.69 o 7 11 1 10.28 10.27 3.26 o 8 11 1 182.90 195.01 16.78 o -9 12 1 134.77 150.11 9.56 o -8 12 1 8.98 6.40 2.93 o -7 12 1 340.16 339.98 18.67 o -6 12 1 1170.26 1069.18 74.35 o -5 12 1 41.42 35.84 3.69 o -4 12 1 749.92 672.01 28.67 o -3 12 1 11.85 15.37 1.83 o -2 12 1 1739.95 1730.10 53.92 o -1 12 1 52.38 54.22 2.39 o 0 12 1 1623.82 1628.83 42.09 o 1 12 1 2600.96 2555.86 96.15 o 2 12 1 14.95 14.18 1.95 o 3 12 1 18.74 20.02 4.12 o 4 12 1 114.01 105.66 8.52 o 5 12 1 962.86 951.63 45.47 o 6 12 1 290.16 311.47 18.09 o 7 12 1 481.65 442.75 66.12 o 8 12 1 70.29 71.90 11.17 o -8 13 1 322.97 314.96 28.65 o -7 13 1 311.21 309.68 19.64 o -6 13 1 310.94 295.78 26.04 o -5 13 1 75.65 72.19 7.69 o -4 13 1 494.04 410.04 24.01 o -3 13 1 4343.59 4308.43 200.64 o -2 13 1 419.88 418.28 16.14 o -1 13 1 85.20 86.09 3.44 o 0 13 1 284.92 284.94 10.17 o 1 13 1 1649.00 1585.58 71.17 o 2 13 1 1217.72 1106.89 50.50 o 3 13 1 941.81 863.75 42.25 o 4 13 1 2360.11 2275.44 136.62 o 5 13 1 66.37 76.53 8.22 o 6 13 1 3.93 4.75 3.34 o 7 13 1 1.98 2.10 2.28 o 8 13 1 443.92 523.90 28.21 o -8 14 1 2.80 1.99 2.17 o -7 14 1 103.62 101.07 7.24 o -6 14 1 244.97 202.93 26.83 o -5 14 1 12.11 13.07 5.39 o -4 14 1 16.16 15.22 6.21 o -3 14 1 285.11 291.57 15.08 o -2 14 1 245.10 223.22 8.43 o -1 14 1 1276.60 1197.34 46.61 o 0 14 1 2.12 3.98 2.29 o 1 14 1 489.19 455.10 20.86 o 2 14 1 1303.22 1158.38 63.50 o 3 14 1 261.14 258.36 13.61 o 4 14 1 107.18 103.32 8.63 o 5 14 1 82.44 85.77 7.86 o 6 14 1 349.48 382.26 21.75 o 7 14 1 129.89 138.11 8.59 o -8 15 1 413.72 454.64 33.67 o -7 15 1 160.50 165.82 12.42 o -6 15 1 233.95 248.61 19.75 o -5 15 1 3.27 5.04 4.28 o -4 15 1 1349.91 1220.45 74.49 o 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