#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:56:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181898 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/98/2239872.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_2239872 _cell_angle_alpha 109.197 _cell_angle_beta 100.205 _cell_angle_gamma 108.940 _cell_length_a 9.9006 _cell_length_b 10.5544 _cell_length_c 12.4482 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file wm5035Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mil27 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.03 _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' 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 2475.18 2505.22 39.79 o 2 0 0 763.20 825.86 22.73 o 3 0 0 422.93 440.80 14.53 o 4 0 0 2741.23 2821.29 73.04 o 5 0 0 7446.46 7552.47 176.31 o 6 0 0 146.38 170.09 18.50 o 7 0 0 108.35 95.21 20.25 o 8 0 0 48.29 63.45 20.53 o 9 0 0 829.05 817.61 116.94 o 10 0 0 66.10 32.43 26.15 o -11 1 0 126.42 185.50 73.29 o -10 1 0 458.38 417.36 50.39 o -9 1 0 29.66 34.90 20.17 o -8 1 0 135.09 107.48 22.85 o -7 1 0 275.24 294.83 27.21 o -6 1 0 405.02 446.00 23.92 o -5 1 0 2947.71 2997.86 57.36 o -4 1 0 1056.66 1043.47 22.92 o -3 1 0 1181.26 1228.84 19.00 o -2 1 0 1201.71 1369.40 22.35 o -1 1 0 392.65 474.51 10.08 o 0 1 0 3995.31 4102.94 83.60 o 1 1 0 11034.25 12122.08 435.20 o 2 1 0 780.59 796.67 29.67 o 3 1 0 2797.46 2953.92 53.48 o 4 1 0 999.01 1001.66 27.38 o 5 1 0 71.07 84.11 11.33 o 6 1 0 3235.67 3328.87 137.71 o 7 1 0 49.67 51.73 17.60 o 8 1 0 4.98 -21.18 31.39 o 9 1 0 128.89 134.82 32.24 o 10 1 0 0.35 32.79 46.59 o -11 2 0 93.79 67.98 58.20 o -10 2 0 75.95 83.19 27.27 o -9 2 0 0.67 -4.97 17.66 o -8 2 0 194.61 257.58 30.11 o -7 2 0 983.13 939.36 44.33 o -6 2 0 914.89 969.32 31.56 o -5 2 0 5016.30 5036.52 84.50 o -4 2 0 380.69 411.05 14.11 o -3 2 0 1084.38 1093.45 19.04 o -2 2 0 1.57 10.93 5.57 o -1 2 0 5662.44 5929.65 93.70 o 0 2 0 15332.73 15433.58 343.27 o 1 2 0 5966.05 5791.95 192.94 o 2 2 0 0.12 -0.51 7.23 o 3 2 0 185.09 179.16 15.84 o 4 2 0 3163.50 3198.79 58.84 o 5 2 0 92.17 83.02 9.67 o 6 2 0 192.76 191.39 21.91 o 7 2 0 38.87 48.58 21.75 o 8 2 0 10.19 17.17 40.32 o 9 2 0 387.54 245.73 71.81 o 10 2 0 4.22 -22.45 46.02 o -11 3 0 0.75 -15.96 29.98 o -10 3 0 1456.60 1329.46 65.61 o -9 3 0 51.88 26.36 20.51 o -8 3 0 73.65 83.58 22.58 o -7 3 0 57.84 72.66 20.26 o -6 3 0 750.51 770.65 24.54 o -5 3 0 2525.64 2400.81 47.11 o -4 3 0 944.44 871.14 23.99 o -3 3 0 47.22 71.58 8.23 o -2 3 0 228.11 245.79 11.70 o -1 3 0 95.44 74.33 6.85 o 0 3 0 636.90 664.37 16.38 o 1 3 0 100.99 70.27 7.19 o 2 3 0 1456.72 1477.85 33.74 o 3 3 0 1.95 -0.19 5.34 o 4 3 0 1863.34 1804.27 44.34 o 5 3 0 322.05 348.53 22.13 o 6 3 0 733.78 790.52 33.72 o 7 3 0 19.69 -3.07 19.74 o 8 3 0 82.20 50.60 53.13 o 9 3 0 16.45 4.33 46.48 o -11 4 0 77.61 77.43 28.62 o -10 4 0 4.39 14.09 22.32 o -9 4 0 318.67 284.54 35.79 o -8 4 0 731.19 798.18 46.86 o -7 4 0 93.05 90.00 21.36 o -6 4 0 1393.07 1432.57 39.75 o -5 4 0 1783.55 1846.58 33.04 o -4 4 0 7866.80 7833.17 91.00 o -3 4 0 1423.71 1386.57 27.13 o -2 4 0 776.98 798.51 20.98 o -1 4 0 40.02 47.31 7.21 o 0 4 0 124.88 159.53 11.20 o 1 4 0 8051.28 7694.02 203.60 o 2 4 0 2433.00 2369.06 69.37 o 3 4 0 3017.30 2764.87 81.34 o 4 4 0 123.58 140.88 16.21 o 5 4 0 996.24 1025.50 36.54 o 6 4 0 405.19 477.44 33.56 o 7 4 0 353.50 411.03 44.32 o 8 4 0 51.16 91.87 56.26 o -12 5 0 20.44 75.66 41.95 o -11 5 0 8.54 -4.16 22.62 o -10 5 0 536.87 523.35 47.59 o -9 5 0 278.44 256.14 34.95 o -8 5 0 18.84 19.14 18.85 o -7 5 0 2116.50 1973.55 66.00 o -6 5 0 412.89 360.71 30.60 o -5 5 0 87.29 75.62 11.54 o -4 5 0 33.18 36.94 9.85 o -3 5 0 131.59 158.00 13.33 o -2 5 0 1943.37 1886.19 34.18 o -1 5 0 1096.98 1071.82 26.54 o 0 5 0 1218.50 1285.08 28.73 o 1 5 0 101.51 93.08 11.00 o 2 5 0 1380.23 1312.58 34.99 o 3 5 0 1036.64 1074.74 44.84 o 4 5 0 141.92 135.10 18.81 o 5 5 0 109.98 85.10 17.93 o 6 5 0 18.10 17.74 15.67 o 7 5 0 289.87 378.91 33.11 o -11 6 0 180.68 101.61 32.49 o -10 6 0 13.87 22.34 23.56 o -9 6 0 915.75 1037.90 58.55 o -8 6 0 835.23 793.00 49.56 o -7 6 0 0.06 -16.17 14.65 o -6 6 0 291.57 291.57 29.82 o -5 6 0 144.71 158.65 15.32 o -4 6 0 8781.51 8758.31 107.73 o -3 6 0 231.32 243.88 18.50 o -2 6 0 1590.37 1659.29 39.04 o -1 6 0 444.14 411.15 22.29 o 0 6 0 3925.88 3829.60 59.19 o 1 6 0 2024.77 1944.87 44.84 o 2 6 0 0.26 -5.02 11.03 o 3 6 0 161.46 159.82 25.28 o 4 6 0 667.59 689.19 36.16 o 5 6 0 609.64 660.58 38.05 o 6 6 0 51.67 42.87 19.33 o 7 6 0 46.84 38.89 30.15 o -11 7 0 1.67 1.76 23.99 o -10 7 0 101.76 84.23 29.37 o -9 7 0 442.13 502.73 61.49 o -8 7 0 453.81 453.61 51.96 o -7 7 0 1133.31 1212.61 70.06 o -6 7 0 505.26 471.69 45.88 o -5 7 0 522.32 542.86 27.85 o -4 7 0 544.19 523.18 26.78 o -3 7 0 1335.17 1315.04 38.72 o -2 7 0 1873.75 1758.25 50.25 o -1 7 0 75.84 86.42 15.34 o 0 7 0 402.81 385.91 24.59 o 1 7 0 247.73 244.14 24.72 o 2 7 0 838.22 893.51 41.33 o 3 7 0 2.11 1.37 13.69 o 4 7 0 38.94 46.40 18.16 o 5 7 0 63.03 84.22 21.68 o 6 7 0 82.80 79.71 33.49 o -11 8 0 27.03 -14.19 38.99 o -10 8 0 144.96 76.06 37.34 o -9 8 0 291.30 289.15 50.08 o -8 8 0 2.77 1.77 33.20 o -7 8 0 6.79 2.20 25.00 o -6 8 0 1.53 -29.28 19.52 o -5 8 0 70.43 63.03 16.70 o -4 8 0 261.48 229.31 22.63 o -3 8 0 565.51 609.90 31.03 o -2 8 0 256.77 263.41 23.53 o -1 8 0 886.65 891.98 36.37 o 0 8 0 1120.74 1101.14 66.08 o 1 8 0 22.91 25.55 16.18 o 2 8 0 21.87 46.83 19.11 o 3 8 0 158.55 141.35 25.24 o 4 8 0 291.22 302.41 36.45 o 5 8 0 13.98 18.26 34.38 o -11 9 0 136.32 121.35 69.17 o -10 9 0 99.44 101.44 60.55 o -9 9 0 157.65 255.34 74.98 o -8 9 0 85.42 111.99 56.05 o -7 9 0 297.40 228.21 65.76 o -6 9 0 688.02 726.82 89.72 o -5 9 0 148.25 198.09 27.50 o -4 9 0 0.53 15.06 16.99 o -3 9 0 610.22 611.76 40.15 o -2 9 0 162.58 121.09 25.06 o -1 9 0 339.72 368.86 40.93 o 0 9 0 99.44 99.21 27.81 o 1 9 0 119.76 138.15 39.69 o 2 9 0 239.82 349.11 54.50 o 3 9 0 88.44 104.08 41.08 o -10 10 0 68.60 78.57 61.43 o -9 10 0 7.98 43.74 51.12 o -8 10 0 978.49 972.52 114.39 o -7 10 0 129.60 95.88 56.26 o -6 10 0 519.67 546.78 87.82 o -5 10 0 3.54 17.02 19.83 o -4 10 0 3.42 -5.92 17.61 o -3 10 0 1545.80 1669.28 82.72 o -2 10 0 161.89 184.92 35.87 o -1 10 0 775.63 826.74 56.71 o 0 10 0 124.73 117.27 32.54 o 1 10 0 223.72 267.21 60.34 o 2 10 0 223.88 224.29 55.83 o -9 11 0 5.60 -0.32 49.22 o -8 11 0 140.24 141.83 65.55 o -7 11 0 478.60 400.79 87.82 o -6 11 0 1025.07 1155.16 120.76 o -5 11 0 10.12 -26.87 23.63 o -4 11 0 4.60 39.49 26.95 o -3 11 0 41.47 18.40 25.81 o -2 11 0 590.06 745.48 59.79 o -1 11 0 228.21 315.99 65.37 o 0 11 0 1.78 -0.98 40.20 o -7 12 0 23.34 59.60 58.27 o -6 12 0 21.82 33.81 55.59 o -4 12 0 395.78 633.38 96.42 o -3 12 0 120.21 130.04 49.74 o 2 -12 1 86.86 65.98 44.77 o 3 -12 1 2.84 -3.37 38.33 o 4 -12 1 172.48 151.30 40.41 o 5 -12 1 298.40 349.67 82.01 o 6 -12 1 145.96 109.88 64.56 o 7 -12 1 7.33 -41.69 44.47 o -1 -11 1 0.38 -11.08 41.06 o 0 -11 1 33.43 41.16 40.76 o 1 -11 1 801.95 882.95 63.07 o 2 -11 1 112.75 107.28 33.88 o 3 -11 1 5.77 6.12 24.32 o 4 -11 1 20.57 22.12 21.72 o 5 -11 1 8.05 8.77 21.41 o 6 -11 1 472.41 528.76 92.47 o 7 -11 1 281.51 240.60 75.68 o 8 -11 1 0.33 -20.06 48.56 o 9 -11 1 138.83 176.03 74.21 o -2 -10 1 8.84 -20.97 52.27 o -1 -10 1 559.19 647.56 53.22 o 0 -10 1 159.34 177.01 34.27 o 1 -10 1 49.14 61.75 28.15 o 2 -10 1 0.52 -9.73 17.83 o 3 -10 1 225.22 201.14 30.76 o 4 -10 1 2318.53 2335.44 72.44 o 5 -10 1 93.97 89.15 25.11 o 6 -10 1 387.29 392.14 78.39 o 7 -10 1 119.30 88.24 54.85 o 8 -10 1 56.82 68.65 52.85 o 9 -10 1 348.98 367.44 87.29 o 10 -10 1 3.69 -18.44 45.07 o -4 -9 1 355.06 479.09 67.29 o -3 -9 1 22.22 21.22 26.04 o -2 -9 1 5.43 4.13 19.80 o -1 -9 1 521.63 535.28 44.24 o 0 -9 1 344.83 349.70 38.75 o 1 -9 1 1909.54 1958.07 64.68 o 2 -9 1 576.23 587.92 38.30 o 3 -9 1 277.72 306.84 31.15 o 4 -9 1 595.23 594.60 38.64 o 5 -9 1 1522.54 1564.61 62.34 o 6 -9 1 1101.43 1162.90 109.21 o 7 -9 1 82.02 77.69 50.95 o 8 -9 1 25.18 52.57 47.78 o 9 -9 1 0.23 22.84 46.66 o 10 -9 1 1139.22 1088.87 125.19 o 11 -9 1 5.66 30.12 56.26 o -5 -8 1 4.99 5.76 32.09 o -4 -8 1 415.68 473.76 40.46 o -3 -8 1 32.49 46.05 21.61 o -2 -8 1 0.44 9.44 18.73 o -1 -8 1 104.24 106.35 24.61 o 0 -8 1 211.66 222.84 25.68 o 1 -8 1 483.31 472.96 31.99 o 2 -8 1 61.49 66.82 18.34 o 3 -8 1 564.82 583.75 34.52 o 4 -8 1 236.64 236.08 25.91 o 5 -8 1 1444.50 1289.86 41.96 o 6 -8 1 687.64 648.01 53.71 o 7 -8 1 705.67 859.42 62.48 o 8 -8 1 5.98 -16.85 25.71 o 9 -8 1 4.18 18.98 29.45 o 10 -8 1 270.32 241.73 50.88 o 11 -8 1 19.23 37.18 37.29 o -6 -7 1 182.56 213.42 40.28 o -5 -7 1 16.09 13.70 15.53 o -4 -7 1 144.23 155.77 26.99 o -3 -7 1 245.51 333.10 28.60 o -2 -7 1 1.08 0.45 12.90 o -1 -7 1 1176.12 1110.57 36.66 o 0 -7 1 72.16 69.87 14.10 o 1 -7 1 824.08 759.82 29.83 o 2 -7 1 651.69 609.13 26.88 o 3 -7 1 1014.47 1021.27 33.69 o 4 -7 1 18.99 10.01 11.26 o 5 -7 1 926.42 871.44 33.06 o 6 -7 1 4.75 -7.56 13.14 o 7 -7 1 102.08 123.91 33.21 o 8 -7 1 142.54 97.29 26.80 o 9 -7 1 94.30 52.41 26.44 o 10 -7 1 482.53 501.02 86.70 o 11 -7 1 27.29 19.51 34.41 o -7 -6 1 43.15 50.82 19.20 o -6 -6 1 0.04 4.16 14.11 o -5 -6 1 506.60 558.37 39.88 o -4 -6 1 110.42 144.90 31.98 o -3 -6 1 17.88 10.45 12.41 o -2 -6 1 469.16 446.12 23.27 o -1 -6 1 13.43 16.29 10.14 o 0 -6 1 6644.47 6339.10 152.12 o 1 -6 1 389.94 358.80 20.14 o 2 -6 1 1500.28 1403.83 40.29 o 3 -6 1 259.59 278.35 17.04 o 4 -6 1 10.28 7.81 9.03 o 5 -6 1 4380.15 4422.71 63.73 o 6 -6 1 318.13 363.58 22.88 o 7 -6 1 1491.64 1407.16 69.41 o 8 -6 1 158.78 112.93 26.34 o 9 -6 1 524.81 504.09 44.56 o 10 -6 1 87.07 146.11 32.91 o 11 -6 1 211.55 254.17 41.83 o -8 -5 1 143.39 102.21 62.31 o -7 -5 1 170.33 174.91 23.11 o -6 -5 1 24.69 29.05 13.44 o -5 -5 1 465.50 514.85 27.39 o -4 -5 1 21.99 13.38 10.74 o -3 -5 1 3298.98 3103.00 71.05 o -2 -5 1 12.63 13.27 7.10 o -1 -5 1 210.48 199.76 16.13 o 0 -5 1 379.21 384.74 16.92 o 1 -5 1 330.62 308.88 15.58 o 2 -5 1 4189.69 4082.14 47.40 o 3 -5 1 145.04 147.52 12.77 o 4 -5 1 5032.85 5116.28 56.69 o 5 -5 1 4330.94 4358.19 54.66 o 6 -5 1 3512.56 3450.46 84.96 o 7 -5 1 387.97 430.02 35.32 o 8 -5 1 521.73 519.97 41.49 o 9 -5 1 164.30 127.21 29.43 o 10 -5 1 208.69 169.94 33.64 o 11 -5 1 453.86 538.55 67.00 o -9 -4 1 90.94 41.76 53.27 o -8 -4 1 88.55 141.34 63.33 o -7 -4 1 0.13 -1.50 20.08 o -6 -4 1 117.53 129.14 17.19 o -5 -4 1 1337.21 1393.90 43.19 o -4 -4 1 22.94 18.12 13.09 o -3 -4 1 93.58 96.10 18.90 o -2 -4 1 484.85 484.31 14.14 o -1 -4 1 175.31 169.09 10.71 o 0 -4 1 5026.46 4902.26 109.46 o 1 -4 1 330.39 330.91 12.74 o 2 -4 1 192.40 197.07 11.80 o 3 -4 1 1069.69 1044.10 24.27 o 4 -4 1 243.33 236.99 14.58 o 5 -4 1 2425.09 2457.04 40.50 o 6 -4 1 0.74 2.17 9.07 o 7 -4 1 1.48 -7.18 13.42 o 8 -4 1 1806.50 1726.33 64.93 o 9 -4 1 10.24 34.87 22.49 o 10 -4 1 113.07 67.24 26.60 o 11 -4 1 157.06 143.79 45.08 o -9 -3 1 88.35 62.52 53.62 o -8 -3 1 679.53 668.55 96.34 o -7 -3 1 143.46 146.25 28.06 o -6 -3 1 98.26 104.91 13.78 o -5 -3 1 743.55 724.78 33.63 o -4 -3 1 1716.43 1753.45 49.62 o -3 -3 1 3580.86 3391.67 127.68 o -2 -3 1 1121.11 1057.58 30.49 o -1 -3 1 323.34 335.69 10.26 o 0 -3 1 220.54 215.05 9.97 o 1 -3 1 6128.68 6019.52 92.05 o 2 -3 1 1867.44 1848.98 26.13 o 3 -3 1 788.03 855.89 22.32 o 4 -3 1 1022.76 1098.17 24.54 o 5 -3 1 139.88 154.12 12.87 o 6 -3 1 5127.14 5437.96 161.09 o 7 -3 1 80.82 81.16 20.45 o 8 -3 1 20.39 1.24 17.41 o 9 -3 1 107.34 110.60 26.23 o 10 -3 1 5.82 17.19 22.40 o 11 -3 1 522.04 572.67 100.21 o -10 -2 1 0.51 -49.75 36.73 o -9 -2 1 173.60 146.72 30.46 o -8 -2 1 638.56 661.41 91.59 o -7 -2 1 150.40 168.95 34.17 o -6 -2 1 416.17 429.99 28.07 o -5 -2 1 2558.80 2584.71 44.23 o -4 -2 1 3536.19 3293.88 270.70 o -3 -2 1 2322.56 2278.65 85.17 o -2 -2 1 136.90 124.71 11.94 o -1 -2 1 840.90 825.23 31.73 o 0 -2 1 5969.57 5909.26 147.56 o 1 -2 1 16138.92 16831.73 227.26 o 2 -2 1 27882.32 29485.08 372.87 o 3 -2 1 428.47 385.73 14.49 o 4 -2 1 37.78 52.67 9.58 o 5 -2 1 835.43 908.83 26.95 o 6 -2 1 2051.47 2057.22 44.68 o 7 -2 1 1175.63 1128.76 48.39 o 8 -2 1 1455.04 1442.12 58.64 o 9 -2 1 2.44 11.65 18.87 o 10 -2 1 422.96 389.81 51.16 o 11 -2 1 43.95 -7.60 42.40 o -9 -1 1 50.33 45.72 23.18 o -8 -1 1 188.31 204.74 26.12 o -7 -1 1 844.63 801.51 55.88 o -6 -1 1 77.67 97.25 15.98 o -5 -1 1 267.24 288.19 15.71 o -4 -1 1 114.06 114.49 9.29 o -3 -1 1 171.97 203.60 14.03 o -2 -1 1 10466.19 11189.75 286.94 o -1 -1 1 4549.31 4762.16 101.05 o 0 -1 1 4369.62 4129.20 177.28 o 1 -1 1 10726.08 11111.69 237.20 o 2 -1 1 2852.19 3274.32 134.43 o 3 -1 1 2980.10 2952.98 52.91 o 4 -1 1 291.33 271.70 19.80 o 5 -1 1 1024.32 1085.67 33.75 o 6 -1 1 447.99 448.59 25.08 o 7 -1 1 488.73 475.81 28.83 o 8 -1 1 47.06 66.15 21.19 o 9 -1 1 214.15 207.65 38.11 o 10 -1 1 0.92 4.74 25.00 o -11 0 1 35.98 47.99 50.00 o -10 0 1 0.57 3.07 22.92 o -9 0 1 444.87 476.35 44.09 o -8 0 1 472.70 502.56 36.10 o -7 0 1 0.01 -10.90 11.82 o -6 0 1 64.09 60.69 10.98 o -5 0 1 859.38 879.48 21.29 o -4 0 1 10730.67 10851.29 185.65 o -3 0 1 784.42 819.98 15.39 o -2 0 1 5075.51 5380.23 86.48 o -1 0 1 2117.52 2262.05 47.93 o 0 0 1 111.47 124.18 9.75 o 1 0 1 27940.81 29382.19 718.47 o 2 0 1 542.34 529.89 14.92 o 3 0 1 1658.36 1675.42 50.81 o 4 0 1 2790.58 2749.52 65.30 o 5 0 1 1457.10 1444.46 40.73 o 6 0 1 193.71 202.57 20.78 o 7 0 1 520.96 534.28 34.05 o 8 0 1 202.55 179.66 56.79 o 9 0 1 193.19 191.36 36.46 o 10 0 1 108.07 103.58 58.48 o -11 1 1 80.46 54.33 52.21 o -10 1 1 14.34 1.91 18.89 o -9 1 1 574.38 515.10 40.27 o -8 1 1 539.56 557.18 38.02 o -7 1 1 3261.15 3194.68 74.06 o -6 1 1 0.68 -11.34 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