#------------------------------------------------------------------------------ #$Date: 2016-11-23 04:11:15 +0200 (Wed, 23 Nov 2016) $ #$Revision: 188633 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/46/1544652.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_1544652 _cell_angle_alpha 90.000 _cell_angle_beta 131.163 _cell_angle_gamma 90.000 _cell_length_a 29.1709 _cell_length_b 11.2898 _cell_length_c 20.0517 _exptl_crystal_F_000 2400.00 _reflns_d_resolution_high 0.7962 _cod_data_source_file wm5333Isup2.hkl _cod_data_source_block I _shelx_title ' ab_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 708.22 _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 4 0 0 214.52 787.41 36.45 o 6 0 0 501572.78 475668.62 5621.40 o 8 0 0 111605.06 130188.45 1225.15 o 10 0 0 21017.72 23002.91 231.94 o 12 0 0 62177.05 65534.54 592.41 o 14 0 0 74363.15 76642.13 846.29 o 16 0 0 7177.42 7404.59 151.61 o 18 0 0 34157.59 32701.74 419.12 o 20 0 0 31829.39 30327.50 482.57 o 22 0 0 16.18 83.07 230.37 o 24 0 0 1835.33 1304.08 225.86 o 26 0 0 1805.39 1115.92 262.72 o 3 1 0 5348.33 4681.91 32.20 o 5 1 0 28304.08 28738.18 182.13 o 7 1 0 1813.80 1403.57 28.14 o 9 1 0 230.14 277.64 19.41 o 11 1 0 445.16 817.88 32.87 o 13 1 0 2357.02 2830.94 52.09 o 15 1 0 6906.01 6350.81 79.84 o 17 1 0 475.81 530.91 46.20 o 19 1 0 1030.14 1011.26 75.49 o 21 1 0 9.63 15.35 88.70 o 23 1 0 1066.81 1171.04 122.18 o 25 1 0 1.92 -162.77 169.10 o 27 1 0 8.11 301.41 190.01 o 0 2 0 147117.41 147510.92 1149.86 o 2 2 0 3953.58 3139.68 30.51 o 4 2 0 64000.71 66525.30 333.01 o 6 2 0 14774.10 14251.58 89.35 o 8 2 0 1045.03 1159.05 27.30 o 10 2 0 11219.66 12249.61 92.13 o 12 2 0 7542.63 7251.72 69.71 o 14 2 0 319.32 372.87 32.05 o 16 2 0 12652.77 12235.77 121.12 o 18 2 0 7820.36 7152.45 101.87 o 20 2 0 5601.33 5823.77 118.78 o 22 2 0 22.60 -29.50 100.27 o 24 2 0 1252.21 1301.09 134.07 o 26 2 0 272.60 216.77 243.10 o 1 3 0 2579.67 2908.05 40.29 o 3 3 0 37.80 82.35 14.61 o 5 3 0 2455.89 2282.90 32.05 o 7 3 0 6058.21 7251.20 83.22 o 9 3 0 396.83 465.15 24.98 o 11 3 0 4667.23 4294.39 53.51 o 13 3 0 3482.37 3873.51 78.38 o 15 3 0 1649.04 1587.14 67.03 o 17 3 0 79.76 134.64 55.08 o 19 3 0 48.13 -67.41 67.41 o 21 3 0 5.86 47.93 147.80 o 23 3 0 1012.42 1223.80 127.97 o 25 3 0 86.51 250.20 160.20 o 0 4 0 56.09 141.65 31.29 o 2 4 0 50125.15 49833.01 285.82 o 4 4 0 23.64 74.90 16.65 o 6 4 0 1426.95 1075.39 30.60 o 8 4 0 16947.24 18333.33 115.68 o 10 4 0 3028.87 3138.33 49.38 o 12 4 0 13099.62 13535.78 130.76 o 14 4 0 474.37 465.08 55.11 o 16 4 0 486.84 438.18 60.57 o 18 4 0 12523.75 11896.53 178.89 o 20 4 0 3042.58 3011.13 162.02 o 22 4 0 57.24 174.81 127.87 o 24 4 0 549.58 345.06 123.04 o 26 4 0 295.76 292.49 162.95 o 1 5 0 3.00 94.20 23.08 o 3 5 0 5540.20 5243.34 54.91 o 5 5 0 38.87 38.13 20.60 o 7 5 0 9155.95 7273.10 66.91 o 9 5 0 2741.33 2677.67 45.45 o 11 5 0 3118.57 3045.92 61.38 o 13 5 0 4356.74 4084.90 74.91 o 15 5 0 4754.52 4013.95 117.28 o 17 5 0 1143.35 1087.44 80.79 o 19 5 0 1558.82 1807.10 104.88 o 21 5 0 325.69 98.60 90.22 o 23 5 0 1004.49 1071.50 131.27 o 25 5 0 91.41 273.92 142.63 o 0 6 0 40134.37 43269.65 384.33 o 2 6 0 20273.75 20942.89 142.47 o 4 6 0 39750.83 41786.98 233.17 o 6 6 0 2015.81 2088.55 49.34 o 8 6 0 771.20 1036.64 39.21 o 10 6 0 15.28 -1.05 36.12 o 12 6 0 7645.56 8140.61 110.27 o 14 6 0 602.93 763.31 53.15 o 16 6 0 245.27 239.80 57.78 o 18 6 0 10909.49 11825.59 239.61 o 20 6 0 2216.58 1648.94 109.93 o 22 6 0 2.34 120.07 135.21 o 24 6 0 901.60 725.87 143.36 o 1 7 0 374.06 246.69 34.25 o 3 7 0 11692.57 10807.63 102.18 o 5 7 0 421.47 654.56 35.53 o 7 7 0 1131.31 1166.19 45.85 o 9 7 0 621.21 625.15 48.09 o 11 7 0 322.66 247.50 42.50 o 13 7 0 1793.01 1940.70 78.04 o 15 7 0 1172.32 1360.74 80.83 o 17 7 0 346.94 235.63 84.46 o 19 7 0 687.31 621.90 100.11 o 21 7 0 940.79 1038.20 190.40 o 23 7 0 1164.81 1447.49 153.77 o 0 8 0 7131.12 7633.05 151.77 o 2 8 0 4459.30 4093.04 81.23 o 4 8 0 1127.94 970.96 47.93 o 6 8 0 6318.04 6669.10 88.98 o 8 8 0 6903.32 6747.08 103.68 o 10 8 0 1133.34 1138.70 61.40 o 12 8 0 4906.44 4752.00 111.15 o 14 8 0 82.14 -22.54 95.23 o 16 8 0 4.24 -6.17 78.85 o 18 8 0 2410.12 3124.39 198.31 o 20 8 0 411.43 199.22 128.35 o 22 8 0 187.51 226.18 168.47 o 1 9 0 205.68 162.10 52.11 o 3 9 0 124.34 92.88 48.71 o 5 9 0 5505.74 5063.66 102.68 o 7 9 0 5390.47 5112.04 104.95 o 9 9 0 955.47 863.82 68.69 o 11 9 0 2496.28 2266.85 101.25 o 13 9 0 3374.21 3381.81 134.85 o 15 9 0 361.45 298.72 92.01 o 17 9 0 44.92 20.33 114.01 o 19 9 0 386.16 628.78 134.99 o 21 9 0 0.68 249.85 165.95 o 0 10 0 1011.09 884.09 202.93 o 2 10 0 1268.65 1362.78 78.11 o 4 10 0 37.41 41.89 60.55 o 6 10 0 1229.75 1403.31 80.68 o 8 10 0 578.48 630.43 103.38 o 10 10 0 65.84 27.44 99.98 o 12 10 0 1824.24 2178.74 117.73 o 14 10 0 3.21 172.82 96.92 o 16 10 0 5.11 -121.58 121.58 o 18 10 0 643.88 785.82 145.80 o 1 11 0 304.11 397.29 102.24 o 3 11 0 305.25 95.37 95.95 o 5 11 0 2358.91 2445.50 108.25 o 7 11 0 3564.94 3445.25 125.56 o 9 11 0 249.91 201.31 83.08 o 11 11 0 4296.74 4170.37 176.73 o 13 11 0 1023.42 1248.70 134.99 o 15 11 0 125.46 143.11 142.67 o 17 11 0 217.78 -115.39 181.44 o 0 12 0 3094.59 2983.41 173.31 o 2 12 0 228.32 221.35 102.76 o 4 12 0 1948.13 1932.49 120.19 o 6 12 0 763.86 756.38 111.60 o 8 12 0 70.80 86.55 108.76 o 10 12 0 43.11 180.03 119.74 o 12 12 0 999.88 1226.52 137.86 o 14 12 0 485.98 890.83 193.65 o 1 13 0 1329.02 1092.02 181.33 o 3 13 0 631.41 969.82 137.96 o 5 13 0 2334.29 2456.22 185.42 o 7 13 0 243.57 311.08 159.75 o 9 13 0 0.42 -50.42 141.56 o 11 13 0 244.92 388.67 292.70 o 0 14 0 224.87 -79.53 242.51 o 2 14 0 0.90 -174.53 174.53 o 4 14 0 6.61 57.62 231.72 o -27 1 1 2966.25 2699.97 207.29 o -25 1 1 352.97 416.58 146.30 o -23 1 1 4710.58 4285.43 175.99 o -21 1 1 12390.05 12008.29 178.36 o -19 1 1 3192.12 2809.16 76.47 o -17 1 1 29.64 100.20 36.82 o -15 1 1 1479.79 1948.10 59.18 o -13 1 1 830.91 677.47 29.29 o -11 1 1 14053.80 14076.35 101.12 o -9 1 1 116347.48 123785.87 689.95 o -7 1 1 25930.51 29585.64 163.12 o -5 1 1 45453.04 53689.42 307.38 o -3 1 1 165176.31 165519.56 1712.60 o 3 1 1 74517.96 76034.00 423.47 o 5 1 1 965.24 1261.52 45.91 o 7 1 1 533.89 885.04 25.64 o 9 1 1 117262.76 127743.97 746.77 o 11 1 1 33211.41 33267.70 223.26 o 13 1 1 10415.32 10816.11 106.27 o 15 1 1 17915.59 16809.45 193.06 o 17 1 1 16657.03 17195.89 187.15 o 19 1 1 365.26 401.23 73.27 o 21 1 1 856.22 814.35 94.49 o 23 1 1 761.98 471.76 130.19 o 25 1 1 376.61 679.88 175.94 o -28 2 1 5.31 137.86 255.91 o -26 2 1 347.79 798.65 167.08 o -24 2 1 1.56 92.83 110.43 o -22 2 1 0.62 16.00 92.68 o -20 2 1 691.90 961.71 64.17 o -18 2 1 68.86 200.09 41.88 o -16 2 1 25.09 -12.33 31.80 o -14 2 1 1493.88 1614.82 51.02 o -12 2 1 20179.15 19197.94 144.13 o -10 2 1 4258.20 4275.66 47.52 o -8 2 1 3221.81 4032.02 42.29 o -6 2 1 25944.90 24384.87 137.22 o -4 2 1 440.33 953.75 19.69 o -2 2 1 2391.36 2419.05 27.81 o 0 2 1 0.16 502.19 16.90 o 2 2 1 10303.84 11765.27 71.30 o 4 2 1 1072.81 752.98 20.36 o 6 2 1 54939.84 56809.53 315.70 o 8 2 1 7909.38 8080.53 68.94 o 10 2 1 213.90 149.38 24.55 o 12 2 1 3749.79 3673.82 60.20 o 14 2 1 177.76 59.25 32.32 o 16 2 1 493.29 708.15 52.92 o 18 2 1 25.11 110.10 47.99 o 20 2 1 250.87 -94.11 94.11 o 22 2 1 25.28 168.63 110.30 o 24 2 1 240.48 316.25 195.31 o 26 2 1 138.78 -161.27 244.74 o -27 3 1 978.96 885.71 183.00 o -25 3 1 844.47 429.57 130.56 o -23 3 1 2.76 194.46 124.53 o -21 3 1 7346.61 6772.47 164.87 o -19 3 1 19126.55 19527.95 228.32 o -17 3 1 6.15 97.35 50.33 o -15 3 1 9408.30 9234.47 120.53 o -13 3 1 141.64 113.55 25.29 o -11 3 1 11714.53 11299.89 83.18 o -9 3 1 28668.14 30228.86 186.08 o -7 3 1 555.21 389.78 17.72 o -5 3 1 12692.11 12123.72 75.84 o -3 3 1 32596.48 32579.17 184.34 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145.98 204.44 23.06 o 12 4 1 1205.97 1279.24 45.15 o 14 4 1 534.67 662.30 87.88 o 16 4 1 3.72 -10.93 79.83 o 18 4 1 300.57 322.13 148.91 o 20 4 1 328.87 498.39 91.24 o 22 4 1 1463.04 1487.40 141.62 o 24 4 1 37.43 151.94 148.11 o -25 5 1 456.28 370.08 133.69 o -23 5 1 2388.22 2242.98 136.76 o -21 5 1 4009.48 4171.61 148.58 o -19 5 1 721.53 950.65 100.17 o -17 5 1 271.97 377.64 51.78 o -15 5 1 1163.93 1072.84 49.83 o -13 5 1 2115.58 2189.02 81.03 o -11 5 1 7202.25 8174.24 85.60 o -9 5 1 27658.43 29331.38 176.78 o -7 5 1 481.53 386.00 23.56 o -5 5 1 10641.14 12365.93 90.55 o -3 5 1 57551.62 62528.87 357.81 o -1 5 1 7219.26 7216.18 88.44 o 1 5 1 1168.37 1093.40 33.25 o 3 5 1 7335.53 8657.56 66.79 o 5 5 1 114.76 252.36 25.55 o 7 5 1 632.28 746.40 28.47 o 9 5 1 31631.21 31814.16 214.66 o 11 5 1 11924.69 11767.72 107.09 o 13 5 1 1808.97 1817.59 71.21 o 15 5 1 6894.46 7048.17 147.94 o 17 5 1 3944.38 3711.35 130.38 o 19 5 1 0.33 25.27 105.02 o 21 5 1 721.52 578.72 152.08 o 23 5 1 266.70 118.31 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5261.46 68.69 o -5 7 1 7434.64 6354.65 75.94 o -3 7 1 8096.54 8564.02 93.48 o -1 7 1 8068.74 7716.90 85.55 o 1 7 1 175.38 173.63 34.23 o 3 7 1 3325.93 3580.92 58.22 o 5 7 1 48.67 60.61 33.14 o 7 7 1 406.50 503.21 40.65 o 9 7 1 19430.48 19559.88 179.73 o 11 7 1 4184.14 4037.32 99.65 o 13 7 1 339.43 231.22 74.21 o 15 7 1 2237.84 2297.75 96.29 o 17 7 1 617.96 687.20 109.03 o 19 7 1 322.28 526.72 107.53 o 21 7 1 507.33 698.67 137.34 o -22 8 1 497.84 745.00 142.90 o -20 8 1 4.65 -138.77 138.77 o -18 8 1 1050.99 1131.08 121.23 o -16 8 1 1895.77 2025.68 110.33 o -14 8 1 4936.11 4741.58 130.77 o -12 8 1 1467.80 1372.71 68.14 o -10 8 1 986.32 1027.14 60.04 o -8 8 1 7080.04 6841.80 91.23 o -6 8 1 394.78 357.78 43.19 o -4 8 1 2925.09 2616.68 71.42 o -2 8 1 5132.76 5343.59 89.83 o 0 8 1 7188.18 7067.57 100.76 o 2 8 1 6.85 -32.55 37.52 o 4 8 1 14140.74 14419.38 128.43 o 6 8 1 3086.06 3299.71 82.14 o 8 8 1 571.98 643.49 53.11 o 10 8 1 7257.03 7361.69 124.63 o 12 8 1 735.29 772.59 72.01 o 14 8 1 471.74 496.73 88.24 o 16 8 1 1788.20 1764.83 129.61 o 18 8 1 148.61 152.78 117.75 o 20 8 1 706.72 1050.00 142.61 o -21 9 1 797.58 899.83 203.88 o -19 9 1 1712.06 1487.61 138.14 o -17 9 1 184.92 18.83 126.20 o -15 9 1 6487.80 6959.02 177.32 o -13 9 1 5.41 83.00 75.61 o -11 9 1 3.11 6.08 62.92 o -9 9 1 181.87 203.86 65.22 o -7 9 1 1513.01 1407.79 91.33 o -5 9 1 126.67 224.44 51.61 o -3 9 1 166.80 218.41 53.08 o -1 9 1 10966.10 10388.61 133.79 o 1 9 1 267.14 93.47 65.90 o 3 9 1 2800.56 2605.31 81.14 o 5 9 1 2881.65 2979.46 91.22 o 7 9 1 2671.86 2798.66 95.39 o 9 9 1 99.23 114.89 70.96 o 11 9 1 213.01 239.93 69.60 o 13 9 1 1326.28 1389.34 101.64 o 15 9 1 381.15 363.55 111.71 o 17 9 1 822.87 738.79 129.98 o 19 9 1 123.99 163.90 138.87 o -20 10 1 107.25 267.02 151.84 o -18 10 1 298.81 411.78 200.87 o -16 10 1 3823.69 4100.33 167.22 o -14 10 1 1338.17 1450.83 136.52 o -12 10 1 1311.31 1244.46 105.87 o -10 10 1 618.62 362.77 73.24 o -8 10 1 25.37 -70.68 70.68 o -6 10 1 747.75 822.84 77.38 o -4 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43.59 29.72 146.12 o -15 5 22 2.06 115.07 216.38 o -13 5 22 79.14 595.48 171.65 o -26 6 22 10.51 372.32 190.78 o -24 6 22 7.24 234.04 152.71 o -22 6 22 1474.27 1304.16 153.57 o -20 6 22 2076.59 1631.47 172.48 o -18 6 22 257.01 169.71 152.61 o -16 6 22 2293.01 2624.00 186.87 o -33 1 23 100.68 338.76 174.57 o -31 1 23 1163.03 1354.39 147.70 o -29 1 23 403.84 288.35 140.29 o -27 1 23 63.58 264.98 119.44 o -25 1 23 5481.04 5133.80 212.87 o -23 1 23 5015.52 4800.94 225.63 o -21 1 23 773.78 840.24 171.56 o -19 1 23 1407.81 1281.97 130.39 o -17 1 23 1610.76 1876.24 197.19 o -15 1 23 5.76 63.61 150.98 o -13 1 23 341.13 373.06 163.09 o -32 2 23 17.03 -69.55 152.41 o -30 2 23 249.20 362.85 154.86 o -28 2 23 339.92 247.66 139.88 o -26 2 23 298.48 341.86 141.38 o -24 2 23 265.80 490.32 163.76 o -22 2 23 22.76 -124.48 124.48 o -20 2 23 3.69 195.32 146.13 o -18 2 23 34.14 52.00 141.09 o -16 2 23 285.91 136.80 175.61 o -14 2 23 181.33 557.98 137.86 o -12 2 23 99.60 349.50 156.94 o -31 3 23 1580.68 1819.43 206.39 o -29 3 23 387.30 578.12 173.81 o -27 3 23 118.59 52.05 155.50 o -25 3 23 1573.39 1621.66 256.36 o -23 3 23 3176.56 3349.65 268.24 o -21 3 23 662.06 843.02 204.45 o -19 3 23 10.34 77.81 130.20 o -17 3 23 2015.59 2031.30 191.30 o -15 3 23 300.36 336.48 141.24 o -13 3 23 968.36 861.54 172.76 o -30 4 23 456.93 600.60 282.05 o -28 4 23 22.72 -42.53 151.36 o -26 4 23 473.63 757.32 194.92 o -24 4 23 103.81 -111.88 160.23 o -22 4 23 59.32 147.89 150.44 o -20 4 23 4.98 431.47 263.53 o -18 4 23 349.18 492.70 157.69 o -16 4 23 6.15 243.71 144.71 o -14 4 23 62.08 561.17 263.91 o -27 5 23 135.95 -67.10 313.73 o -25 5 23 724.97 474.25 248.33 o -23 5 23 2904.81 3064.63 206.21 o -21 5 23 15.07 133.90 164.83 o -19 5 23 426.75 589.05 186.69 o -17 5 23 327.62 -88.26 379.33 o -30 0 24 109.01 163.78 216.06 o -28 0 24 517.08 670.17 196.26 o -26 0 24 1796.50 1367.74 193.23 o -24 0 24 2552.55 2139.09 199.53 o -22 0 24 2.64 178.02 320.67 o -20 0 24 556.58 351.28 174.74 o -18 0 24 200.69 205.06 396.68 o -16 0 24 926.17 404.75 250.14 o -29 1 24 8.45 12.35 139.47 o -27 1 24 436.96 567.59 131.04 o -25 1 24 6.53 269.94 125.62 o -23 1 24 7.94 -56.30 130.99 o -21 1 24 1.90 -96.11 128.64 o -19 1 24 110.05 595.07 152.71 o -17 1 24 355.24 390.42 154.31 o -15 1 24 50.78 -249.52 249.52 o -30 2 24 119.72 146.79 501.43 o -28 2 24 701.96 582.36 180.71 o -26 2 24 2835.06 2433.39 174.12 o -24 2 24 1354.98 1593.12 157.59 o -22 2 24 116.74 116.24 144.27 o -20 2 24 695.75 677.84 255.99 o -18 2 24 4.67 -144.11 193.38 o -16 2 24 468.76 837.01 200.13 o -27 3 24 4.67 236.72 266.71 o -25 3 24 17.90 368.41 186.85 o -23 3 24 75.20 427.06 193.10 o -21 3 24 449.27 471.62 147.04 o -19 3 24 10.57 61.98 151.56 o -24 4 24 977.72 1372.34 318.72 o -22 4 24 382.12 362.63 222.02 o -20 4 24 342.23 1017.26 364.68 o -25 1 25 22.10 124.66 388.65 o -23 1 25 223.93 -30.04 389.09 o