#------------------------------------------------------------------------------ #$Date: 2020-12-16 07:55:03 +0200 (Wed, 16 Dec 2020) $ #$Revision: 259927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/37/2243706.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_2243706 _cell_angle_alpha 90.000 _cell_angle_beta 108.733 _cell_angle_gamma 90.000 _cell_length_a 13.8153 _cell_length_b 15.5676 _cell_length_c 18.9683 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file wm5591complex1sup4.hkl _cod_data_source_block complex1 _shelx_title ' 150705_off' _shelx_refln_list_code 4 _shelx_f_calc_maximum 508.84 _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 258921.95 289061.88 12354.43 o 4 0 0 1189.77 1722.97 63.70 o 6 0 0 21544.64 20478.38 356.75 o 8 0 0 41413.26 39814.82 796.66 o 10 0 0 8365.46 8065.43 141.52 o 12 0 0 3690.46 3557.52 116.36 o 14 0 0 2105.07 2198.12 80.05 o 16 0 0 6821.24 6049.37 842.19 o 3 1 0 179761.00 192259.64 5080.12 o 5 1 0 94175.85 95679.66 1761.70 o 7 1 0 4493.83 3898.03 47.11 o 9 1 0 2.93 9.05 18.84 o 11 1 0 2757.51 2711.82 48.54 o 13 1 0 6463.91 6406.08 99.68 o 15 1 0 1885.46 1787.51 79.00 o 2 2 0 123976.12 135051.95 3459.65 o 4 2 0 76.15 136.91 13.37 o 6 2 0 15864.50 14491.40 151.40 o 8 2 0 19402.45 18323.58 225.92 o 10 2 0 18508.07 18345.13 254.07 o 12 2 0 260.63 249.55 15.66 o 14 2 0 1946.61 1886.04 40.35 o 16 2 0 3937.46 4027.39 150.11 o 1 3 0 63543.76 70484.09 1543.05 o 3 3 0 193556.36 212165.47 9394.64 o 5 3 0 41226.92 42346.38 791.61 o 7 3 0 716.40 785.01 22.47 o 9 3 0 4082.22 3755.16 41.65 o 11 3 0 15577.04 15338.99 211.67 o 13 3 0 11361.16 11702.18 196.65 o 15 3 0 5095.79 5204.59 154.16 o 0 4 0 3362.49 2502.52 74.82 o 2 4 0 19451.47 22848.54 342.27 o 4 4 0 36382.64 39427.68 874.99 o 6 4 0 17279.65 16276.48 266.95 o 8 4 0 15189.92 14235.36 255.58 o 10 4 0 4428.18 4555.60 104.33 o 12 4 0 2660.94 2615.63 107.05 o 14 4 0 1285.51 1433.93 98.34 o 16 4 0 6046.83 6291.33 209.28 o 1 5 0 33696.27 35312.52 600.70 o 3 5 0 24384.17 24534.60 354.78 o 5 5 0 8756.93 7754.48 199.25 o 7 5 0 8069.60 8073.41 217.62 o 9 5 0 1348.86 1405.87 54.42 o 11 5 0 14903.29 14862.47 309.88 o 13 5 0 18403.10 18242.14 450.67 o 15 5 0 3431.05 3651.78 145.22 o 0 6 0 48684.90 46582.41 1274.21 o 2 6 0 44392.64 45540.46 875.36 o 4 6 0 626.20 508.37 18.71 o 6 6 0 53889.16 56931.29 1727.87 o 8 6 0 31266.11 32155.27 712.38 o 10 6 0 15537.98 16056.02 391.20 o 12 6 0 189.84 276.46 53.73 o 14 6 0 2871.41 3150.88 153.08 o 16 6 0 3885.47 4177.88 192.57 o 1 7 0 7326.86 7074.44 114.37 o 3 7 0 43215.49 42796.50 838.82 o 5 7 0 24162.72 22220.28 518.19 o 7 7 0 10579.68 9647.76 321.20 o 9 7 0 6.60 21.32 34.19 o 11 7 0 9908.89 10361.92 335.60 o 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272.30 o 13 11 0 7289.54 7375.24 321.08 o 0 12 0 3542.71 3399.95 151.46 o 2 12 0 43.78 53.28 28.99 o 4 12 0 12.70 34.65 20.49 o 6 12 0 438.47 467.57 30.65 o 8 12 0 8737.16 9003.77 353.76 o 10 12 0 5545.79 5650.48 228.43 o 12 12 0 35.00 37.26 63.32 o 1 13 0 138.54 144.89 32.21 o 3 13 0 4275.28 4262.65 138.01 o 5 13 0 11023.53 10776.83 338.64 o 7 13 0 3602.88 3607.94 111.42 o 9 13 0 626.78 735.32 86.89 o 11 13 0 3659.61 3839.80 230.76 o 13 13 0 3011.26 2985.57 249.53 o 0 14 0 20290.25 19914.26 624.09 o 2 14 0 14061.96 14345.46 339.24 o 4 14 0 626.58 548.30 51.58 o 6 14 0 1240.32 1256.28 43.14 o 8 14 0 7548.87 7581.32 341.45 o 10 14 0 4736.00 5411.66 297.22 o 12 14 0 69.31 126.42 112.62 o 1 15 0 3824.30 3786.25 115.87 o 3 15 0 16246.12 16509.06 375.22 o 5 15 0 16167.33 15921.98 311.40 o 7 15 0 3191.73 3414.35 93.35 o 9 15 0 190.03 151.18 96.99 o 11 15 0 1335.12 1343.95 126.36 o 0 16 0 24054.18 24246.75 956.88 o 2 16 0 10363.98 10644.23 280.34 o 4 16 0 995.12 1086.89 61.47 o 6 16 0 2235.12 2043.14 89.81 o 8 16 0 5628.98 5624.51 252.50 o 10 16 0 2444.31 2628.07 216.74 o 1 17 0 896.02 984.87 77.95 o 3 17 0 5231.15 5378.78 186.32 o 5 17 0 4246.02 4198.42 137.04 o 7 17 0 1704.13 1536.87 156.24 o 9 17 0 12.21 -64.44 67.43 o 0 18 0 997.30 972.27 138.08 o 2 18 0 461.44 376.30 62.11 o 4 18 0 167.99 177.47 54.28 o 6 18 0 2415.77 2279.59 174.06 o 1 19 0 338.76 291.92 55.65 o 3 19 0 1355.20 1215.81 80.81 o 5 19 0 67.62 124.07 51.30 o 0 20 0 236.60 327.27 85.35 o 2 20 0 18.71 23.53 47.27 o -17 1 1 60.11 -56.18 148.46 o -15 1 1 1857.19 1817.24 57.68 o -13 1 1 2518.73 2419.52 47.63 o -11 1 1 989.90 949.76 27.00 o -9 1 1 6.90 20.49 10.83 o -7 1 1 1243.64 1482.35 29.26 o -5 1 1 233.50 191.25 13.06 o -3 1 1 7154.50 8337.47 79.91 o 3 1 1 12363.07 13983.11 125.05 o 5 1 1 1216.21 997.77 18.92 o 7 1 1 644.09 474.66 16.31 o 9 1 1 2442.04 2382.67 41.85 o 11 1 1 4516.75 4268.51 90.82 o 13 1 1 135.73 142.41 22.44 o 15 1 1 342.27 284.18 38.31 o -16 2 1 180.82 74.20 38.11 o -14 2 1 1007.54 1031.83 58.41 o -12 2 1 43.60 34.22 15.49 o -10 2 1 305.85 348.58 24.23 o -8 2 1 3757.78 3858.29 49.63 o -6 2 1 16592.26 17483.22 194.89 o -4 2 1 84.38 193.61 15.20 o -2 2 1 19364.34 19787.84 236.49 o 2 2 1 35471.46 39106.99 656.16 o 4 2 1 53811.56 56815.48 955.27 o 6 2 1 407.32 293.70 10.79 o 8 2 1 2537.89 2751.46 44.41 o 10 2 1 7378.05 7519.01 104.08 o 12 2 1 922.14 797.15 47.50 o 14 2 1 21.89 9.05 34.32 o 16 2 1 159.96 146.41 40.39 o -17 3 1 1460.40 1521.02 127.43 o -15 3 1 316.87 257.45 42.22 o -13 3 1 208.44 206.13 13.01 o -11 3 1 1.03 0.44 18.21 o -9 3 1 150.43 106.74 10.90 o -7 3 1 4771.48 4869.41 87.16 o -5 3 1 1566.40 1881.92 57.53 o -3 3 1 90583.78 106236.52 2884.12 o -1 3 1 11257.83 11551.72 180.29 o 1 3 1 13992.24 16916.09 246.96 o 3 3 1 12890.28 13311.02 156.75 o 5 3 1 7168.09 7467.29 112.83 o 7 3 1 11105.64 10738.12 130.09 o 9 3 1 2301.48 2411.26 74.86 o 11 3 1 437.85 426.39 25.06 o 13 3 1 649.56 576.41 40.09 o 15 3 1 278.20 200.60 43.34 o -16 4 1 47.92 24.44 35.93 o -14 4 1 51.39 74.68 35.79 o -12 4 1 3.66 26.17 29.20 o -10 4 1 6045.43 5821.30 133.61 o -8 4 1 1669.49 1664.07 62.45 o -6 4 1 5362.54 6043.32 122.89 o -4 4 1 27916.13 30203.06 839.31 o -2 4 1 6904.96 7464.90 114.64 o 0 4 1 0.36 59.84 18.50 o 2 4 1 48902.57 53990.97 1048.68 o 4 4 1 2799.48 3432.83 109.69 o 6 4 1 75.29 124.81 36.79 o 8 4 1 11345.72 11023.85 234.48 o 10 4 1 13.32 95.36 32.39 o 12 4 1 984.61 995.23 57.71 o 14 4 1 1019.00 1202.34 73.34 o 16 4 1 37.10 43.55 38.85 o -15 5 1 914.67 940.01 71.02 o -13 5 1 5600.44 5742.97 163.88 o -11 5 1 4443.23 4335.04 118.73 o -9 5 1 539.39 553.25 41.94 o -7 5 1 4718.43 4482.97 201.75 o -5 5 1 16862.28 18264.86 360.52 o -3 5 1 1840.66 1773.44 30.58 o -1 5 1 57506.91 62292.87 1347.57 o 1 5 1 589.83 538.89 23.53 o 3 5 1 17807.88 20375.10 278.79 o 5 5 1 18701.59 21272.15 456.34 o 7 5 1 0.96 -3.43 29.98 o 9 5 1 10708.67 10346.12 208.64 o 11 5 1 10402.26 10049.41 252.44 o 13 5 1 1843.33 1911.61 84.65 o 15 5 1 72.52 69.38 41.92 o -16 6 1 960.07 961.44 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112.96 60.23 o -12 8 1 194.59 287.39 52.47 o -10 8 1 646.56 638.66 75.44 o -8 8 1 5844.55 6330.05 303.90 o -6 8 1 3.69 54.69 16.59 o -4 8 1 12493.39 12639.77 394.57 o -2 8 1 3519.76 3478.19 63.80 o 0 8 1 282.67 301.66 26.05 o 2 8 1 12738.52 15298.38 324.83 o 4 8 1 1764.04 1679.72 66.22 o 6 8 1 2598.25 2473.95 92.94 o 8 8 1 6636.98 6382.53 188.32 o 10 8 1 150.43 130.04 82.73 o 12 8 1 1538.84 1673.64 101.20 o 14 8 1 952.65 1022.45 84.09 o -15 9 1 21.14 -13.68 53.74 o -13 9 1 57.73 20.57 47.64 o -11 9 1 342.73 352.49 54.44 o -9 9 1 3711.13 3425.02 135.19 o -7 9 1 5744.18 6442.16 370.41 o -5 9 1 3769.77 3594.06 91.31 o -3 9 1 2982.10 2908.88 80.92 o -1 9 1 1.27 46.27 19.55 o 1 9 1 56.19 182.73 24.11 o 3 9 1 887.66 970.68 33.43 o 5 9 1 2146.11 1985.16 60.60 o 7 9 1 2668.00 2516.08 120.94 o 9 9 1 4048.98 4160.03 132.59 o 11 9 1 1670.19 1421.12 92.57 o 13 9 1 33.94 -26.41 57.23 o -14 10 1 65.85 26.22 57.20 o -12 10 1 119.76 141.55 52.85 o -10 10 1 2977.89 2712.12 137.48 o -8 10 1 688.74 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188.06 o 2 12 1 481.18 486.03 41.96 o 4 12 1 9521.34 9868.44 180.72 o 6 12 1 12089.71 12077.51 227.26 o 8 12 1 3948.96 3771.73 190.48 o 10 12 1 536.26 625.00 73.68 o 12 12 1 3924.43 3690.26 208.93 o -13 13 1 4011.54 4147.39 203.84 o -11 13 1 2225.73 2214.57 157.06 o -9 13 1 38.64 -57.68 63.72 o -7 13 1 5669.54 5635.18 201.39 o -5 13 1 14034.62 14131.46 261.32 o -3 13 1 1094.41 1100.10 52.99 o -1 13 1 3940.12 3982.01 101.24 o 1 13 1 20984.69 20469.56 472.31 o 3 13 1 7063.24 7415.43 323.07 o 5 13 1 816.09 826.81 57.49 o 7 13 1 3326.80 3567.85 67.19 o 9 13 1 10827.24 11522.28 706.46 o 11 13 1 1647.75 2262.53 168.59 o -12 14 1 1636.34 1738.62 153.41 o -10 14 1 5666.02 6037.68 256.92 o -8 14 1 2896.11 2965.88 155.32 o -6 14 1 3057.98 3401.65 116.03 o -4 14 1 7.70 70.84 33.93 o -2 14 1 10715.45 10853.93 238.23 o 0 14 1 2617.17 2467.54 99.30 o 2 14 1 251.33 151.86 41.33 o 4 14 1 15950.93 16201.93 561.41 o 6 14 1 11638.21 11969.40 246.43 o 8 14 1 2123.19 2397.37 143.90 o 10 14 1 5.79 9.80 57.33 o 12 14 1 2105.32 2339.54 369.98 o -11 15 1 340.72 200.61 87.74 o -9 15 1 72.92 90.24 81.40 o -7 15 1 2493.70 2537.22 142.34 o -5 15 1 5452.36 5568.71 153.56 o -3 15 1 5721.27 5883.95 260.30 o -1 15 1 597.40 558.92 63.68 o 1 15 1 15073.86 15005.41 382.48 o 3 15 1 18597.38 18683.54 426.88 o 5 15 1 572.34 605.15 41.86 o 7 15 1 5670.37 5753.31 176.01 o 9 15 1 5287.53 5412.64 326.15 o 11 15 1 2200.41 1998.24 176.37 o -10 16 1 361.52 284.50 120.91 o -8 16 1 10.94 26.71 55.44 o -6 16 1 204.92 215.60 42.84 o -4 16 1 1705.47 1607.30 129.32 o -2 16 1 9577.01 9604.42 243.88 o 0 16 1 9738.56 9563.73 349.24 o 2 16 1 17.60 3.23 33.57 o 4 16 1 2491.99 2560.69 122.04 o 6 16 1 1935.39 1936.66 65.44 o 8 16 1 794.99 734.45 96.90 o 10 16 1 4.58 24.19 104.65 o -9 17 1 234.19 223.99 87.54 o -7 17 1 1092.46 1281.19 112.54 o -5 17 1 3593.79 3527.28 107.58 o -3 17 1 1265.22 1377.78 75.02 o -1 17 1 217.70 241.27 62.67 o 1 17 1 4101.81 4049.16 144.67 o 3 17 1 4930.86 5145.70 210.72 o 5 17 1 2437.16 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3447.21 78.07 o 14 0 2 330.95 317.60 43.63 o 16 0 2 45.48 209.36 171.34 o -17 1 2 5621.77 5635.74 457.06 o -15 1 2 3423.74 3723.80 85.34 o -13 1 2 314.95 276.99 21.08 o -11 1 2 18825.29 18405.91 254.71 o -9 1 2 21322.86 19921.68 260.26 o -7 1 2 33931.29 33042.84 463.88 o -5 1 2 15236.58 15469.13 168.24 o -3 1 2 32685.50 32364.46 419.31 o 1 1 2 131937.47 147546.83 3872.91 o 3 1 2 80779.33 84061.73 1401.23 o 5 1 2 18281.21 18159.20 186.51 o 7 1 2 85288.45 85853.80 1595.27 o 9 1 2 23743.89 23149.22 293.08 o 11 1 2 1128.02 1043.09 35.13 o 13 1 2 2454.88 2432.31 49.95 o 15 1 2 2705.68 2648.59 96.67 o -16 2 2 133.58 140.64 40.68 o -14 2 2 12027.76 11909.84 210.87 o -12 2 2 10070.81 9869.16 146.04 o -10 2 2 6667.86 6778.37 101.22 o -8 2 2 7.07 18.69 8.85 o -6 2 2 31274.94 30267.13 393.34 o -4 2 2 23971.98 20352.39 239.64 o -2 2 2 100807.93 110233.09 2985.99 o 0 2 2 562.61 568.81 19.75 o 2 2 2 113934.90 124687.12 3163.30 o 4 2 2 66754.20 65374.21 1233.67 o 6 2 2 72377.92 74325.45 1354.67 o 8 2 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