#------------------------------------------------------------------------------ #$Date: 2016-06-23 04:16:12 +0300 (Thu, 23 Jun 2016) $ #$Revision: 183844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241732.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_2241732 _cell_angle_alpha 90.000 _cell_angle_beta 97.197 _cell_angle_gamma 90.000 _cell_length_a 14.6819 _cell_length_b 7.6889 _cell_length_c 21.2801 _exptl_crystal_F_000 1132.00 _reflns_d_resolution_high 0.7836 _cod_data_source_file wm5298Isup2.hkl _cod_data_source_block I _shelx_title ' zid7 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.35 _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 2 0 0 689.68 947.92 14.41 o 4 0 0 9719.06 9805.51 103.92 o 6 0 0 37594.76 39385.93 210.14 o 8 0 0 805.52 606.50 36.63 o 10 0 0 3529.99 3448.30 87.20 o 12 0 0 1988.63 1804.90 74.28 o 14 0 0 898.47 881.46 63.38 o 16 0 0 107.36 117.51 42.60 o 18 0 0 47.10 -44.35 44.35 o 1 1 0 4130.86 4418.74 93.19 o 3 1 0 888.05 1016.14 15.72 o 5 1 0 609.47 633.53 21.99 o 7 1 0 4280.52 4689.07 78.03 o 9 1 0 61.58 32.72 17.97 o 11 1 0 296.50 350.25 18.20 o 13 1 0 333.21 339.65 22.69 o 15 1 0 325.82 277.70 36.16 o 17 1 0 11.30 52.31 24.97 o 0 2 0 38548.43 39432.13 161.80 o 2 2 0 19382.17 20281.58 1278.33 o 4 2 0 592.07 723.81 47.89 o 6 2 0 756.37 850.66 39.47 o 8 2 0 1044.08 1165.17 50.90 o 10 2 0 510.05 489.34 36.69 o 12 2 0 2257.94 2213.36 86.96 o 14 2 0 117.26 32.27 39.25 o 16 2 0 92.12 93.79 20.20 o 18 2 0 18.89 -45.93 45.93 o 1 3 0 8683.32 9318.74 220.11 o 3 3 0 1558.44 1492.53 93.40 o 5 3 0 4669.98 4999.20 215.85 o 7 3 0 4339.42 4610.89 93.15 o 9 3 0 599.54 629.67 43.47 o 11 3 0 353.76 478.36 37.85 o 13 3 0 1160.50 1109.98 66.09 o 15 3 0 268.61 302.11 27.76 o 17 3 0 196.03 193.99 23.93 o 0 4 0 8246.13 8286.84 110.56 o 2 4 0 73.11 62.11 10.18 o 4 4 0 736.00 757.15 29.37 o 6 4 0 176.98 157.74 15.08 o 8 4 0 805.62 694.00 48.49 o 10 4 0 821.41 836.42 58.70 o 12 4 0 1224.25 1259.97 75.45 o 14 4 0 168.23 124.19 48.06 o 16 4 0 102.06 108.64 53.48 o 1 5 0 253.57 310.16 16.57 o 3 5 0 160.64 163.21 10.12 o 5 5 0 103.70 114.09 13.78 o 7 5 0 323.82 309.34 26.52 o 9 5 0 4.21 5.06 32.42 o 11 5 0 32.32 -26.62 40.67 o 13 5 0 102.67 71.53 46.83 o 15 5 0 14.17 38.93 40.08 o 0 6 0 12.18 42.70 27.34 o 2 6 0 1125.11 1183.01 41.88 o 4 6 0 61.26 64.35 23.66 o 6 6 0 842.44 891.17 55.60 o 8 6 0 870.55 884.95 63.25 o 10 6 0 167.50 137.52 46.15 o 12 6 0 793.01 834.19 56.26 o 14 6 0 11.97 32.11 48.50 o 1 7 0 135.80 85.56 26.53 o 3 7 0 158.66 175.97 12.49 o 5 7 0 469.80 449.10 55.22 o 7 7 0 10.52 52.63 33.77 o 9 7 0 413.18 485.24 28.07 o 11 7 0 251.75 231.31 25.65 o 13 7 0 26.46 25.11 45.84 o 0 8 0 607.26 539.52 43.41 o 2 8 0 0.46 28.24 22.07 o 4 8 0 19.00 -11.77 44.30 o 6 8 0 81.84 74.67 41.31 o 8 8 0 63.17 0.00 47.61 o 10 8 0 66.13 44.54 47.40 o 1 9 0 77.91 45.35 28.42 o 3 9 0 134.79 94.45 19.07 o 5 9 0 23.76 -0.39 37.48 o 7 9 0 315.95 337.52 27.51 o -17 1 1 9.73 21.38 25.13 o -15 1 1 1458.75 1444.18 54.17 o -13 1 1 41.08 66.54 19.43 o -11 1 1 1677.36 1568.51 47.42 o -9 1 1 1205.08 1233.88 37.33 o -7 1 1 7088.75 7311.91 72.34 o -5 1 1 6717.64 6749.52 154.56 o -3 1 1 7790.72 8035.04 131.37 o -1 1 1 21393.14 22293.33 353.11 o 1 1 1 20060.70 21146.76 243.39 o 3 1 1 14959.50 15147.20 263.11 o 5 1 1 12129.75 12286.90 395.63 o 7 1 1 3319.79 2790.82 60.56 o 9 1 1 2775.83 2767.14 52.38 o 11 1 1 165.71 181.37 11.38 o 13 1 1 154.73 171.60 32.86 o 15 1 1 176.17 216.57 15.63 o 17 1 1 22.02 12.33 29.19 o -18 2 1 16.57 24.52 42.48 o -16 2 1 363.51 345.08 26.47 o -14 2 1 138.30 175.37 18.63 o -12 2 1 264.41 277.56 21.76 o -10 2 1 902.16 916.29 49.92 o -8 2 1 9206.90 9744.79 130.86 o -6 2 1 4125.60 3912.65 75.03 o -4 2 1 2270.88 2386.26 36.74 o -2 2 1 44321.42 44995.99 1535.32 o 0 2 1 574.89 496.35 17.29 o 2 2 1 6.93 26.24 7.06 o 4 2 1 285.61 229.57 27.97 o 6 2 1 414.61 612.27 35.92 o 8 2 1 3487.96 3339.27 79.53 o 10 2 1 168.99 156.06 15.41 o 12 2 1 176.35 147.29 19.23 o 14 2 1 3.13 38.54 34.19 o 16 2 1 369.31 389.56 28.91 o 18 2 1 316.12 328.51 26.33 o -17 3 1 106.00 92.64 23.32 o -15 3 1 8.84 -39.05 39.05 o -13 3 1 67.62 85.42 41.85 o -11 3 1 1921.81 1785.18 77.26 o -9 3 1 275.46 269.33 17.42 o -7 3 1 10.79 -19.57 26.79 o -5 3 1 765.93 692.70 26.05 o -3 3 1 509.59 498.31 21.41 o -1 3 1 272.85 287.71 27.50 o 1 3 1 3613.13 4345.79 71.03 o 3 3 1 370.41 403.42 19.77 o 5 3 1 5.72 12.62 14.99 o 7 3 1 455.77 488.62 31.46 o 9 3 1 0.17 -27.89 30.34 o 11 3 1 199.04 194.20 18.11 o 13 3 1 1111.01 1002.65 65.70 o 15 3 1 1.38 -38.18 38.18 o 17 3 1 137.03 194.89 22.62 o -16 4 1 309.37 314.09 26.17 o -14 4 1 15.43 50.03 42.06 o -12 4 1 264.81 283.00 25.04 o -10 4 1 2441.31 2402.21 86.49 o -8 4 1 6560.19 6754.14 126.33 o -6 4 1 5259.68 5540.31 105.64 o -4 4 1 2656.64 2966.01 136.27 o -2 4 1 8888.25 9101.36 343.27 o 0 4 1 12201.66 11604.26 91.50 o 2 4 1 3876.27 3833.08 106.57 o 4 4 1 23.45 -7.91 15.28 o 6 4 1 312.32 301.68 27.12 o 8 4 1 4037.29 4149.08 100.88 o 10 4 1 816.80 813.80 59.00 o 12 4 1 34.06 113.06 39.85 o 14 4 1 279.24 295.60 25.51 o 16 4 1 301.06 312.24 27.68 o -15 5 1 58.82 34.87 46.97 o -13 5 1 534.54 534.30 39.60 o -11 5 1 1364.49 1323.70 76.48 o -9 5 1 760.60 696.75 45.83 o -7 5 1 1120.83 1244.65 64.26 o -5 5 1 799.30 847.21 36.76 o -3 5 1 1993.44 2004.07 47.59 o -1 5 1 1463.16 1378.86 38.37 o 1 5 1 9.30 9.22 16.59 o 3 5 1 2561.94 2478.01 87.58 o 5 5 1 828.89 773.90 35.34 o 7 5 1 161.16 179.92 17.48 o 9 5 1 425.97 432.32 30.15 o 11 5 1 835.25 953.88 66.80 o 13 5 1 390.96 392.71 29.10 o 15 5 1 261.55 222.47 25.87 o -14 6 1 36.29 15.96 48.55 o -12 6 1 262.24 256.87 24.63 o -10 6 1 196.67 124.59 48.65 o -8 6 1 508.68 530.35 43.63 o -6 6 1 190.30 192.62 18.04 o -4 6 1 1071.19 979.27 76.64 o -2 6 1 172.24 167.35 11.47 o 0 6 1 230.29 234.16 25.95 o 2 6 1 739.95 787.68 35.51 o 4 6 1 2446.31 2348.97 117.58 o 6 6 1 442.28 502.40 39.20 o 8 6 1 143.66 161.80 17.82 o 10 6 1 252.49 281.68 25.60 o 12 6 1 102.39 121.40 45.17 o 14 6 1 500.78 529.71 29.98 o -13 7 1 36.96 25.00 46.76 o -11 7 1 62.52 85.94 44.68 o -9 7 1 650.86 587.01 51.24 o -7 7 1 42.45 105.58 40.01 o -5 7 1 327.52 328.00 25.45 o -3 7 1 691.68 703.04 54.62 o -1 7 1 21.37 23.84 20.35 o 1 7 1 142.42 134.71 21.38 o 3 7 1 187.36 180.88 12.76 o 5 7 1 395.02 365.85 18.41 o 7 7 1 23.50 93.18 32.28 o 9 7 1 0.31 -3.41 42.44 o 11 7 1 274.84 280.66 25.60 o -10 8 1 40.34 56.55 46.76 o -8 8 1 203.58 187.44 23.82 o -6 8 1 50.70 17.96 32.73 o -4 8 1 378.91 384.62 30.23 o -2 8 1 11.17 -24.73 24.73 o 0 8 1 107.74 126.57 21.31 o 2 8 1 159.05 161.26 40.43 o 4 8 1 231.79 228.03 18.03 o 6 8 1 644.29 605.18 48.28 o 8 8 1 38.86 -36.79 46.24 o 10 8 1 265.97 303.85 30.91 o -7 9 1 3.62 42.16 39.55 o -5 9 1 20.26 14.10 28.10 o -3 9 1 9.28 33.90 25.80 o -1 9 1 11.31 55.07 31.72 o 1 9 1 217.22 196.35 28.53 o 3 9 1 12.72 6.70 26.60 o 5 9 1 3.55 -11.61 27.63 o 7 9 1 167.90 204.39 23.44 o -18 0 2 358.98 376.40 33.29 o -16 0 2 1165.13 1144.70 74.85 o -14 0 2 1989.66 2243.38 89.49 o -12 0 2 2299.74 2341.34 80.66 o -10 0 2 3363.63 3322.76 86.02 o -8 0 2 25448.25 26491.23 201.05 o -6 0 2 1908.80 2116.57 51.53 o -4 0 2 5205.20 5323.80 85.21 o -2 0 2 12998.99 12151.66 235.12 o 2 0 2 132020.50 131430.12 1213.81 o 4 0 2 271.48 237.72 17.03 o 6 0 2 16619.52 17024.21 143.15 o 8 0 2 32089.17 32727.21 228.48 o 10 0 2 4413.98 4015.12 97.17 o 12 0 2 163.50 162.72 16.28 o 14 0 2 1.55 -34.46 34.46 o 16 0 2 2101.19 1937.69 94.46 o 18 0 2 11.91 12.17 46.09 o -17 1 2 211.02 234.60 84.29 o -15 1 2 50.35 21.48 26.97 o -13 1 2 340.62 329.55 21.42 o -11 1 2 283.89 267.41 19.19 o -9 1 2 1892.60 1895.74 47.91 o -7 1 2 832.11 817.11 27.44 o -5 1 2 8205.61 8415.00 307.45 o -3 1 2 1949.20 2143.67 32.05 o -1 1 2 14.21 28.74 3.43 o 1 1 2 7649.24 8108.54 113.59 o 3 1 2 2428.44 2596.06 22.91 o 5 1 2 154.88 102.65 6.56 o 7 1 2 60.38 67.11 17.54 o 9 1 2 584.93 615.84 28.87 o 11 1 2 27.37 50.44 21.91 o 13 1 2 82.75 108.73 39.91 o 15 1 2 25.89 44.81 28.61 o 17 1 2 141.40 103.85 31.72 o -18 2 2 72.76 61.60 21.09 o -16 2 2 2.01 -36.95 36.95 o -14 2 2 1193.70 1255.56 74.33 o -12 2 2 0.31 -9.70 32.73 o -10 2 2 979.32 1101.56 57.22 o -8 2 2 32.73 62.79 25.70 o -6 2 2 897.73 1064.37 43.81 o -4 2 2 674.64 717.29 46.60 o -2 2 2 64582.88 63097.96 4136.63 o 0 2 2 48577.36 48278.47 768.85 o 2 2 2 120.15 154.41 7.56 o 4 2 2 12897.51 14307.00 392.87 o 6 2 2 10336.40 11650.94 129.51 o 8 2 2 865.75 737.88 42.76 o 10 2 2 538.29 558.66 38.15 o 12 2 2 1347.31 1186.06 67.71 o 14 2 2 78.24 33.07 39.54 o 16 2 2 111.12 78.48 46.78 o -17 3 2 115.13 -3.92 49.79 o -15 3 2 726.26 713.13 50.72 o -13 3 2 431.65 456.22 41.00 o -11 3 2 797.41 747.20 55.40 o -9 3 2 1911.41 1932.74 67.21 o -7 3 2 8524.19 8580.78 124.69 o -5 3 2 10690.12 10966.17 417.54 o -3 3 2 5714.22 5404.13 209.27 o -1 3 2 2364.12 2185.46 102.02 o 1 3 2 13323.85 13343.06 85.72 o 3 3 2 8075.15 8289.32 247.88 o 5 3 2 11.76 31.09 15.79 o 7 3 2 574.98 728.73 41.15 o 9 3 2 705.47 714.13 47.49 o 11 3 2 7.14 -12.34 33.19 o 13 3 2 171.24 243.33 20.29 o 15 3 2 228.22 214.34 22.79 o 17 3 2 104.74 116.92 49.21 o -16 4 2 31.24 61.69 44.96 o -14 4 2 8.50 -6.66 41.30 o -12 4 2 240.58 251.87 25.97 o -10 4 2 286.94 278.63 20.96 o -8 4 2 65.42 83.52 31.09 o -6 4 2 1328.32 1301.19 56.20 o -4 4 2 2797.83 2807.86 94.43 o -2 4 2 1886.87 1784.33 132.77 o 0 4 2 91.75 80.70 15.36 o 2 4 2 168.19 134.60 21.30 o 4 4 2 14.59 -13.44 17.39 o 6 4 2 257.82 295.87 23.46 o 8 4 2 1.48 2.10 31.00 o 10 4 2 2.09 -32.56 32.94 o 12 4 2 1289.38 1442.82 76.70 o 14 4 2 294.35 236.93 25.02 o 16 4 2 27.87 47.50 47.50 o -15 5 2 57.70 46.39 46.39 o -13 5 2 8.50 43.89 41.49 o -11 5 2 184.35 108.70 49.94 o -9 5 2 0.10 25.22 35.84 o -7 5 2 2516.31 2656.64 86.04 o -5 5 2 1464.37 1506.30 116.81 o -3 5 2 0.13 9.78 19.05 o -1 5 2 400.25 345.82 17.28 o 1 5 2 823.42 842.91 33.66 o 3 5 2 556.11 586.97 29.54 o 5 5 2 303.42 273.44 13.11 o 7 5 2 113.38 66.90 16.52 o 9 5 2 2.89 2.59 32.47 o 11 5 2 430.35 501.62 44.00 o 13 5 2 0.17 -34.74 44.48 o 15 5 2 0.38 -15.87 44.89 o -14 6 2 21.56 -11.95 40.83 o -12 6 2 77.46 87.89 41.45 o -10 6 2 1174.02 1234.11 71.61 o -8 6 2 177.23 189.51 18.87 o -6 6 2 805.84 869.04 57.95 o -4 6 2 906.82 929.38 41.39 o -2 6 2 1139.53 1089.82 105.34 o 0 6 2 1553.64 1536.58 46.52 o 2 6 2 8.07 32.82 25.42 o 4 6 2 476.55 527.01 27.50 o 6 6 2 1.78 46.42 30.30 o 8 6 2 459.47 503.27 37.90 o 10 6 2 169.97 189.45 21.04 o 12 6 2 26.82 -43.11 43.11 o 14 6 2 441.28 397.01 33.80 o -13 7 2 87.50 100.03 46.79 o -11 7 2 195.43 195.10 23.73 o -9 7 2 0.57 60.84 30.98 o -7 7 2 92.75 84.44 42.99 o -5 7 2 11.28 -16.64 24.69 o -3 7 2 279.38 291.12 36.68 o -1 7 2 342.46 392.55 21.50 o 1 7 2 105.62 84.54 15.54 o 3 7 2 205.87 175.75 12.97 o 5 7 2 237.30 228.82 14.30 o 7 7 2 726.28 665.70 49.83 o 9 7 2 225.94 271.30 23.30 o 11 7 2 238.18 253.78 27.01 o -10 8 2 151.81 88.97 53.04 o -8 8 2 97.96 96.30 44.75 o -6 8 2 16.37 3.61 37.70 o -4 8 2 96.69 57.94 27.99 o -2 8 2 425.24 339.53 18.81 o 0 8 2 12.02 -18.87 24.77 o 2 8 2 52.92 69.72 26.56 o 4 8 2 12.08 1.73 25.08 o 6 8 2 0.40 -17.41 42.79 o 8 8 2 49.87 78.19 46.05 o 10 8 2 0.09 -16.47 48.73 o -7 9 2 1.10 8.50 40.78 o -5 9 2 267.97 242.33 18.28 o -3 9 2 101.23 43.92 34.01 o -1 9 2 100.83 125.01 17.02 o 1 9 2 100.79 105.65 29.20 o 3 9 2 91.27 70.30 30.08 o 5 9 2 177.70 159.25 30.40 o 7 9 2 19.10 8.24 49.80 o -17 1 3 298.60 299.09 16.57 o -15 1 3 2134.51 2240.93 65.84 o -13 1 3 4648.56 4623.64 83.14 o -11 1 3 184.49 187.18 11.53 o -9 1 3 1499.65 1454.30 38.72 o -7 1 3 17201.30 17196.04 356.30 o -5 1 3 6039.57 6325.80 69.85 o -3 1 3 8295.89 8162.51 90.06 o -1 1 3 102.09 54.23 5.21 o 1 1 3 14788.41 14767.18 85.10 o 3 1 3 1228.41 925.45 20.76 o 5 1 3 3283.86 3480.89 37.22 o 7 1 3 672.99 676.49 37.07 o 9 1 3 570.30 508.87 27.59 o 11 1 3 2773.34 2653.98 60.71 o 13 1 3 198.26 203.96 13.52 o 15 1 3 589.51 635.42 33.39 o 17 1 3 650.51 670.62 51.96 o -18 2 3 83.86 77.42 43.70 o -16 2 3 233.19 190.01 23.62 o -14 2 3 412.97 421.70 29.61 o -12 2 3 131.77 126.39 17.25 o -10 2 3 2113.41 2022.94 71.99 o -8 2 3 210.83 235.67 18.04 o -6 2 3 5417.81 5580.82 89.01 o -4 2 3 2405.34 2440.99 129.01 o -2 2 3 152.92 163.73 10.20 o 0 2 3 45920.27 46030.82 134.02 o 2 2 3 181.02 223.87 12.12 o 4 2 3 4.95 22.36 12.78 o 6 2 3 1609.43 1764.68 53.51 o 8 2 3 406.40 325.74 26.93 o 10 2 3 312.60 334.89 22.92 o 12 2 3 384.59 356.01 24.93 o 14 2 3 494.89 485.52 37.40 o 16 2 3 240.50 287.98 23.70 o -17 3 3 6.28 -19.62 42.08 o -15 3 3 251.70 255.58 23.47 o -13 3 3 717.45 706.87 49.38 o -11 3 3 568.64 582.80 40.91 o -9 3 3 134.69 146.04 15.76 o -7 3 3 254.29 308.26 25.40 o -5 3 3 145.21 153.09 9.05 o -3 3 3 1938.51 1906.78 91.13 o -1 3 3 4737.75 5013.12 103.93 o 1 3 3 600.57 609.29 22.63 o 3 3 3 979.91 1066.48 56.57 o 5 3 3 2194.70 2364.20 45.00 o 7 3 3 564.80 615.39 42.54 o 9 3 3 2.49 -2.07 30.75 o 11 3 3 35.89 -25.12 37.59 o 13 3 3 3.47 -8.95 37.60 o 15 3 3 10.01 -39.85 39.85 o 17 3 3 17.33 4.09 43.82 o -16 4 3 263.82 282.67 24.91 o -14 4 3 267.08 241.95 23.39 o -12 4 3 981.16 937.10 67.94 o -10 4 3 124.85 90.17 41.86 o -8 4 3 3670.64 3942.17 97.16 o -6 4 3 5903.00 6366.45 114.28 o -4 4 3 455.84 547.13 27.01 o -2 4 3 28959.56 29370.00 1508.30 o 0 4 3 8793.50 9308.92 300.83 o 2 4 3 1252.46 1324.95 37.39 o 4 4 3 1176.92 1213.07 36.92 o 6 4 3 844.81 920.71 49.71 o 8 4 3 2803.20 2763.85 85.59 o 10 4 3 65.92 99.41 37.20 o 12 4 3 241.83 240.81 22.26 o 14 4 3 0.58 -40.98 40.98 o 16 4 3 282.78 298.65 26.28 o -15 5 3 187.19 215.65 24.26 o -13 5 3 43.89 43.98 42.39 o -11 5 3 119.43 85.47 41.99 o -9 5 3 1785.38 1717.04 76.84 o -7 5 3 784.01 763.65 52.03 o -5 5 3 1435.58 1425.70 57.06 o -3 5 3 2338.30 2332.51 97.96 o -1 5 3 2620.86 2772.73 59.41 o 1 5 3 1728.55 1653.94 43.01 o 3 5 3 145.58 152.07 10.84 o 5 5 3 3119.09 3136.34 132.92 o 7 5 3 434.56 429.08 32.75 o 9 5 3 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