#------------------------------------------------------------------------------ #$Date: 2016-04-13 14:36:32 +0300 (Wed, 13 Apr 2016) $ #$Revision: 182041 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241647.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_2241647 _cell_angle_alpha 90.000 _cell_angle_beta 100.866 _cell_angle_gamma 90.000 _cell_length_a 10.5940 _cell_length_b 13.0750 _cell_length_c 22.3840 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.7186 _cod_data_source_file wm5284Isup2.hkl _cod_data_source_block I _shelx_title ' S89 in P2(1)/c (block yellow)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.66 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 5.94 3.97 0.46 o 3 0 0 657.49 744.57 26.55 o 6 0 0 3464.47 2650.15 89.59 o 7 0 0 8816.84 8917.94 281.64 o 9 0 0 204.37 197.03 6.53 o 10 0 0 9849.34 9331.53 215.36 o 11 0 0 94.73 73.19 4.50 o 12 0 0 29.85 17.03 3.37 o 13 0 0 639.08 505.71 17.46 o 14 0 0 199.26 175.12 7.52 o 1 1 0 551.41 434.85 23.08 o 2 1 0 50.51 25.77 1.21 o 3 1 0 2963.23 3173.64 105.47 o 4 1 0 4944.17 4545.93 505.67 o 5 1 0 4.67 32.44 4.78 o 6 1 0 923.95 1073.36 22.47 o 7 1 0 8994.32 9097.72 167.69 o 8 1 0 371.33 366.34 8.86 o 9 1 0 511.21 429.58 11.25 o 10 1 0 578.19 509.10 11.42 o 11 1 0 465.34 549.90 23.02 o 12 1 0 679.46 623.11 13.62 o 13 1 0 2.08 0.17 2.58 o 14 1 0 702.11 626.11 20.19 o 1 2 0 222.03 153.13 7.94 o 2 2 0 6465.38 5833.98 239.06 o 3 2 0 34.66 44.32 1.71 o 4 2 0 132.31 150.61 13.86 o 5 2 0 20.87 45.75 5.14 o 6 2 0 346.49 404.83 29.03 o 7 2 0 614.32 604.73 12.00 o 8 2 0 474.31 476.00 11.15 o 9 2 0 720.98 776.64 34.14 o 10 2 0 1266.99 1322.47 27.60 o 11 2 0 240.23 297.24 17.82 o 12 2 0 274.21 276.84 9.12 o 13 2 0 220.55 220.96 17.40 o 14 2 0 0.15 0.35 5.72 o 1 3 0 7342.90 6736.97 106.31 o 3 3 0 1987.77 1723.18 28.90 o 4 3 0 1870.70 1806.35 35.47 o 5 3 0 2794.49 2428.79 92.38 o 6 3 0 3430.22 3286.75 122.93 o 7 3 0 1387.45 1386.91 29.83 o 8 3 0 20.66 20.61 6.08 o 9 3 0 590.25 599.75 14.47 o 10 3 0 3788.59 3839.61 111.37 o 11 3 0 89.32 103.54 6.02 o 12 3 0 1536.95 1496.93 33.03 o 13 3 0 31.16 40.31 5.41 o 14 3 0 23.67 15.73 6.71 o 0 4 0 7103.87 5181.49 164.02 o 1 4 0 16289.12 15581.97 491.10 o 2 4 0 5174.99 4151.12 67.28 o 3 4 0 5968.24 5678.76 123.72 o 4 4 0 17074.72 16610.82 365.69 o 5 4 0 4534.34 4730.63 77.33 o 6 4 0 14540.32 14649.76 293.28 o 7 4 0 101.03 102.44 3.49 o 8 4 0 3584.40 3759.61 74.92 o 9 4 0 8888.77 9112.85 174.53 o 10 4 0 1158.09 1232.56 26.03 o 11 4 0 2462.28 2604.02 52.64 o 12 4 0 887.89 969.50 27.50 o 13 4 0 220.08 183.39 12.92 o 14 4 0 502.19 485.17 24.44 o 4 5 0 149.63 140.99 7.75 o 5 5 0 8760.25 8785.10 148.09 o 6 5 0 8091.50 7784.37 266.13 o 7 5 0 2562.15 2654.36 51.64 o 8 5 0 532.62 521.10 12.31 o 9 5 0 912.86 1009.06 22.42 o 10 5 0 3255.19 3149.73 67.33 o 11 5 0 2602.79 2654.76 60.94 o 12 5 0 27.42 24.04 3.61 o 13 5 0 3516.88 3288.95 67.59 o 0 6 0 1464.75 1259.87 41.09 o 1 6 0 2841.88 2879.58 48.42 o 2 6 0 3148.55 3042.38 51.12 o 3 6 0 664.37 851.60 30.23 o 4 6 0 3966.07 4025.35 65.41 o 5 6 0 42.64 36.37 1.98 o 6 6 0 262.81 290.34 6.05 o 7 6 0 1045.93 1126.32 22.03 o 8 6 0 20.90 29.34 2.77 o 9 6 0 773.28 859.16 19.67 o 10 6 0 19.10 12.49 2.78 o 11 6 0 5.84 8.34 3.40 o 12 6 0 66.79 80.79 4.77 o 13 6 0 17.52 9.17 4.36 o 1 7 0 3091.69 3007.16 49.72 o 2 7 0 72.87 107.86 3.13 o 3 7 0 878.59 1054.91 19.00 o 4 7 0 323.11 325.27 9.48 o 5 7 0 709.65 633.69 12.22 o 6 7 0 511.34 538.97 14.52 o 7 7 0 84.64 114.61 15.81 o 8 7 0 1181.79 1102.74 24.92 o 9 7 0 1284.80 1272.86 30.25 o 10 7 0 155.55 145.04 5.48 o 11 7 0 11.35 2.60 3.93 o 12 7 0 188.71 204.75 11.29 o 13 7 0 872.61 938.15 29.78 o 0 8 0 12385.49 11561.69 256.75 o 1 8 0 566.17 628.48 11.82 o 2 8 0 814.87 900.53 17.17 o 3 8 0 438.22 471.10 9.35 o 4 8 0 2775.27 2907.27 57.44 o 5 8 0 1010.74 1106.65 24.43 o 6 8 0 93.86 105.13 6.23 o 7 8 0 3513.99 3520.98 58.37 o 8 8 0 2526.03 2630.88 45.53 o 9 8 0 813.38 804.20 18.36 o 10 8 0 434.35 451.70 12.18 o 11 8 0 69.66 77.06 5.17 o 12 8 0 1194.74 1107.85 28.09 o 13 8 0 1195.65 1152.16 41.14 o 1 9 0 17225.38 17839.49 395.26 o 2 9 0 2651.83 2629.06 44.52 o 3 9 0 5042.92 4837.23 79.30 o 4 9 0 1809.98 1749.76 30.69 o 5 9 0 3529.86 3587.47 59.92 o 6 9 0 15.52 15.05 2.60 o 7 9 0 9811.52 10260.65 164.29 o 8 9 0 68.44 61.58 3.40 o 9 9 0 4406.92 4527.68 75.59 o 10 9 0 604.77 632.15 14.86 o 11 9 0 412.26 402.87 14.74 o 12 9 0 1611.21 1565.54 34.38 o 0 10 0 3018.97 2768.43 66.20 o 1 10 0 225.00 206.13 12.01 o 2 10 0 1064.88 1102.36 20.52 o 3 10 0 405.02 415.76 8.73 o 4 10 0 2392.52 2499.21 46.19 o 5 10 0 1068.43 1089.89 21.58 o 6 10 0 3166.98 3336.09 83.72 o 7 10 0 20.12 25.77 2.50 o 8 10 0 117.33 120.83 4.31 o 9 10 0 44.02 56.00 4.67 o 10 10 0 149.16 147.71 6.25 o 11 10 0 1.58 4.87 3.79 o 12 10 0 2251.59 2252.43 49.47 o 1 11 0 664.14 679.29 19.15 o 2 11 0 83.75 98.59 3.96 o 3 11 0 176.28 234.59 6.39 o 4 11 0 69.68 50.34 4.88 o 5 11 0 17.72 27.21 2.80 o 6 11 0 980.29 1001.72 18.42 o 7 11 0 11.54 14.05 3.08 o 8 11 0 2397.77 2482.85 43.21 o 9 11 0 991.05 983.18 18.62 o 10 11 0 25.51 24.93 4.91 o 11 11 0 1667.03 1596.63 49.52 o 0 12 0 92.39 78.75 4.73 o 1 12 0 12.28 12.36 4.04 o 2 12 0 370.94 343.05 7.46 o 3 12 0 409.72 402.96 8.88 o 4 12 0 1149.80 1231.13 23.60 o 5 12 0 50.34 51.19 4.57 o 6 12 0 671.82 774.82 15.55 o 7 12 0 200.90 214.18 6.42 o 8 12 0 5.92 7.20 3.36 o 9 12 0 349.29 369.16 9.17 o 10 12 0 90.87 75.35 5.35 o 1 13 0 238.00 279.91 7.45 o 2 13 0 275.31 277.49 8.31 o 3 13 0 138.68 134.52 8.26 o 4 13 0 1003.35 1071.79 20.47 o 5 13 0 410.85 388.12 9.20 o 6 13 0 2646.62 2696.03 46.88 o 7 13 0 729.24 770.71 15.32 o 8 13 0 500.08 465.07 10.77 o 9 13 0 16.69 19.11 4.02 o 10 13 0 47.14 26.46 4.88 o 0 14 0 3726.21 3705.66 90.41 o 1 14 0 4.07 12.80 3.35 o 2 14 0 1253.04 1233.20 23.00 o 3 14 0 449.02 444.75 12.66 o 4 14 0 886.92 837.03 16.27 o 5 14 0 114.87 89.62 4.29 o 6 14 0 3437.72 3349.39 56.66 o 7 14 0 135.08 163.62 6.01 o 8 14 0 3429.45 3397.43 57.67 o 9 14 0 20.88 19.41 4.72 o 1 15 0 1105.77 1041.92 28.28 o 2 15 0 88.18 75.36 4.49 o 3 15 0 81.72 82.16 4.56 o 4 15 0 27.32 26.92 4.24 o 5 15 0 3.27 2.39 3.82 o 6 15 0 98.23 108.71 7.96 o 7 15 0 343.08 393.45 14.61 o 8 15 0 78.17 81.76 7.73 o 0 16 0 1351.78 1297.48 34.09 o 1 16 0 18.06 5.52 5.79 o 2 16 0 1994.39 1958.08 34.93 o 3 16 0 9.18 8.58 3.91 o 4 16 0 1248.86 1292.86 41.32 o 5 16 0 2.34 2.54 3.80 o 6 16 0 499.91 497.38 14.03 o 1 17 0 65.05 43.40 14.76 o 2 17 0 31.20 36.13 4.34 o 3 17 0 790.84 799.06 22.28 o 4 17 0 73.49 60.17 6.01 o 5 17 0 399.93 406.09 9.77 o 0 18 0 699.57 634.05 19.27 o 1 18 0 785.91 791.96 16.09 o 2 18 0 35.75 32.83 5.98 o -13 1 1 455.59 459.91 14.96 o -12 1 1 1151.00 1271.59 23.15 o -11 1 1 2007.90 1967.50 48.64 o -10 1 1 5993.74 6200.97 117.06 o -9 1 1 964.26 994.57 22.72 o -8 1 1 6614.61 6414.24 121.27 o -7 1 1 4877.51 4751.68 120.76 o -6 1 1 2193.75 1839.11 36.48 o -5 1 1 28.84 20.83 1.71 o -4 1 1 87.11 51.20 9.25 o -3 1 1 2869.04 2876.41 187.63 o -1 1 1 988.22 700.88 15.06 o 1 1 1 1664.81 1247.08 71.29 o 2 1 1 2.20 3.79 0.93 o 3 1 1 2.19 4.90 0.85 o 4 1 1 3826.43 3526.75 262.07 o 5 1 1 5925.25 6529.42 347.33 o 6 1 1 1584.22 1609.39 32.82 o 7 1 1 1953.97 2028.23 81.73 o 8 1 1 64.38 75.29 3.56 o 9 1 1 46.35 72.05 3.81 o 10 1 1 85.74 87.53 3.62 o 11 1 1 75.28 100.10 4.25 o 12 1 1 137.98 120.98 9.52 o 13 1 1 450.39 470.53 12.15 o 14 1 1 701.55 507.31 13.54 o -14 2 1 1040.80 821.87 23.67 o -13 2 1 153.13 165.11 8.71 o -12 2 1 443.22 426.29 16.77 o -11 2 1 218.19 170.65 5.28 o -10 2 1 3365.07 3329.61 103.20 o -9 2 1 2029.89 2055.02 41.93 o -8 2 1 21271.42 21559.73 688.69 o -7 2 1 2129.33 2029.00 35.87 o -6 2 1 10717.27 10401.11 234.33 o -4 2 1 289.31 249.45 20.23 o -3 2 1 3357.49 3231.34 66.90 o -1 2 1 849.92 790.98 15.65 o 1 2 1 14.03 22.74 1.05 o 2 2 1 8541.58 6409.40 206.34 o 4 2 1 3654.86 3153.23 205.77 o 5 2 1 5264.72 5207.85 146.82 o 6 2 1 6722.10 7014.00 195.00 o 7 2 1 1612.67 1569.15 78.18 o 8 2 1 8632.06 8847.73 165.38 o 9 2 1 5492.26 5508.79 105.09 o 10 2 1 3364.79 3420.74 106.77 o 11 2 1 2025.82 2235.12 45.88 o 12 2 1 1625.90 1612.71 34.20 o 13 2 1 416.15 455.13 11.07 o 14 2 1 528.78 399.20 23.29 o -14 3 1 500.21 429.78 16.96 o -13 3 1 2547.76 2433.52 85.91 o -12 3 1 553.65 458.82 44.06 o -11 3 1 616.00 663.83 15.71 o -10 3 1 6583.50 6452.00 204.23 o -9 3 1 422.78 514.66 12.28 o -8 3 1 23.87 32.36 2.17 o -7 3 1 1237.22 1312.51 28.47 o -6 3 1 5363.54 5480.57 105.60 o -5 3 1 7597.24 6570.76 231.45 o -4 3 1 2449.83 2478.48 65.04 o -3 3 1 11082.19 9931.59 221.96 o 0 3 1 2589.18 2055.55 69.05 o 4 3 1 658.60 770.64 42.33 o 5 3 1 16622.13 16701.26 528.47 o 6 3 1 1.27 9.59 1.64 o 7 3 1 2244.59 2395.78 47.96 o 8 3 1 2098.10 2114.46 43.35 o 9 3 1 95.95 93.47 4.36 o 10 3 1 1922.90 1904.37 38.83 o 11 3 1 2281.43 2312.02 46.20 o 12 3 1 1639.52 1545.82 34.21 o 13 3 1 1581.76 1476.68 34.85 o 14 3 1 487.96 379.68 10.61 o -14 4 1 320.84 285.75 16.47 o -13 4 1 1443.33 1364.72 74.84 o -12 4 1 49.21 54.08 3.40 o -11 4 1 2013.72 2025.58 76.21 o -10 4 1 25.52 29.33 4.51 o -9 4 1 1668.60 1686.09 34.66 o -8 4 1 7.15 14.20 2.68 o -7 4 1 23.86 20.84 1.81 o -6 4 1 228.78 225.39 8.68 o -5 4 1 1239.81 1171.17 21.59 o -4 4 1 2695.88 2674.76 68.52 o -3 4 1 18094.88 17961.87 582.59 o -2 4 1 2061.55 2012.69 34.49 o -1 4 1 629.01 672.94 12.14 o 0 4 1 5599.45 1114.82 1925.70 o 1 4 1 6248.19 5974.87 94.02 o 2 4 1 1849.81 1765.20 30.22 o 3 4 1 1566.95 1328.77 24.28 o 4 4 1 436.16 412.55 8.99 o 5 4 1 8030.07 8110.01 130.24 o 6 4 1 442.24 461.53 27.19 o 7 4 1 255.00 240.53 7.06 o 8 4 1 294.11 379.65 15.95 o 9 4 1 247.46 290.00 7.95 o 10 4 1 308.50 366.37 10.07 o 11 4 1 235.52 244.87 7.44 o 12 4 1 147.63 140.51 8.43 o 13 4 1 0.63 -0.11 4.39 o 14 4 1 182.10 150.77 12.36 o -14 5 1 3.46 8.57 11.41 o -13 5 1 51.63 55.21 5.36 o -12 5 1 1629.24 1667.40 34.61 o -11 5 1 52.79 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15.92 o -2 6 1 259.69 317.56 6.71 o -1 6 1 2048.72 2029.02 34.21 o 1 6 1 421.90 385.89 8.18 o 2 6 1 10451.69 10597.16 168.63 o 3 6 1 231.06 203.58 4.73 o 4 6 1 893.68 1024.94 31.53 o 5 6 1 2117.02 2055.69 35.02 o 6 6 1 8.83 9.64 1.75 o 7 6 1 332.89 394.38 8.48 o 8 6 1 4982.96 5017.29 98.24 o 9 6 1 105.19 78.40 3.91 o 10 6 1 418.49 376.22 10.19 o 11 6 1 406.71 463.39 12.70 o 12 6 1 654.23 688.00 17.79 o 13 6 1 3177.04 3274.11 70.73 o -13 7 1 12.42 12.61 5.12 o -12 7 1 91.30 73.54 5.12 o -11 7 1 10.51 11.37 3.91 o -10 7 1 31.48 33.02 3.40 o -9 7 1 13575.91 13575.91 248.65 o -8 7 1 22.60 32.67 2.60 o -7 7 1 25322.09 26728.13 415.44 o -6 7 1 63.54 79.64 3.07 o -5 7 1 4149.69 4350.93 71.58 o -4 7 1 1955.90 2039.69 35.74 o -3 7 1 233.79 177.99 5.19 o -2 7 1 2263.06 2167.87 37.00 o -1 7 1 26133.14 25260.27 557.55 o 0 7 1 501.98 458.65 16.49 o 2 7 1 753.35 955.54 22.69 o 3 7 1 1254.70 1121.26 20.32 o 4 7 1 32.88 51.64 2.52 o 5 7 1 3926.60 4097.61 98.69 o 6 7 1 10838.49 11086.04 176.89 o 7 7 1 14347.88 15365.70 243.83 o 8 7 1 4845.62 4960.21 94.09 o 9 7 1 5389.58 5864.50 113.56 o 10 7 1 310.93 307.62 9.25 o 11 7 1 1494.29 1586.85 35.08 o 12 7 1 130.88 146.58 7.10 o 13 7 1 1674.54 1608.96 39.26 o -13 8 1 37.82 35.69 5.80 o -12 8 1 0.72 3.20 4.86 o -11 8 1 2.11 2.69 4.08 o -10 8 1 160.65 160.04 8.12 o -9 8 1 1613.81 1605.90 33.00 o -8 8 1 552.06 693.10 33.92 o -7 8 1 3438.57 3576.54 105.52 o -6 8 1 69.13 90.35 3.05 o -5 8 1 2807.62 2746.51 48.37 o -4 8 1 342.36 318.33 6.82 o -3 8 1 574.18 547.16 10.42 o -2 8 1 4721.00 4515.56 76.99 o -1 8 1 240.57 248.97 5.32 o 0 8 1 6999.63 6852.43 126.46 o 1 8 1 2148.38 2101.48 63.43 o 2 8 1 1764.01 1874.88 33.70 o 3 8 1 3546.09 3316.91 55.89 o 4 8 1 1040.85 1071.24 19.20 o 5 8 1 243.41 272.07 11.77 o 6 8 1 2148.14 2239.56 38.33 o 7 8 1 2734.19 2739.17 48.42 o 8 8 1 227.82 209.33 10.39 o 9 8 1 673.82 653.71 19.98 o 10 8 1 360.88 369.72 10.47 o 11 8 1 228.25 246.20 11.23 o 12 8 1 221.90 221.56 15.85 o -12 9 1 145.13 129.74 7.46 o -11 9 1 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