#------------------------------------------------------------------------------ #$Date: 2019-03-28 05:41:42 +0200 (Thu, 28 Mar 2019) $ #$Revision: 214404 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021557.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_2021557 _cell_angle_alpha 90.000 _cell_angle_beta 103.630 _cell_angle_gamma 90.000 _cell_length_a 24.3679 _cell_length_b 14.7921 _cell_length_c 33.3486 _exptl_crystal_F_000 4784.00 _reflns_d_resolution_high 0.8398 _cod_data_source_file fn3296shelx_c2_csup2.hkl _cod_data_source_block shelx_c2_c _shelx_title ' scan_0m_C2_c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1104.50 _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 14766.76 14748.83 845.91 o 6 0 0 2560.76 1902.51 337.36 o 8 0 0 148566.12 144947.05 7735.76 o 10 0 0 209494.28 210094.48 11973.85 o 12 0 0 270328.69 287527.22 20082.61 o 14 0 0 85567.74 95699.36 6874.64 o 16 0 0 241.54 491.72 623.97 o 18 0 0 5836.05 4785.13 1551.58 o 20 0 0 46069.84 46427.67 3826.07 o 22 0 0 57659.56 64597.41 5145.51 o 24 0 0 38848.67 43668.15 3781.62 o 26 0 0 9446.92 11799.37 1860.01 o 28 0 0 262.18 -752.22 1118.66 o 3 1 0 1443.06 2114.54 257.92 o 5 1 0 26104.97 27491.74 1082.10 o 7 1 0 10433.32 8224.68 513.29 o 9 1 0 3984.54 2438.50 370.86 o 11 1 0 16557.56 17728.34 1040.51 o 13 1 0 4460.97 4571.55 525.68 o 15 1 0 2457.04 2356.54 704.70 o 17 1 0 91.11 2.13 644.96 o 19 1 0 5267.69 6227.85 783.28 o 21 1 0 10326.29 11198.07 1035.14 o 23 1 0 1674.84 1921.79 1133.22 o 25 1 0 176.30 286.70 844.49 o 27 1 0 15.10 791.68 814.73 o 0 2 0 170180.38 160468.62 10329.48 o 2 2 0 106959.98 112267.70 5048.66 o 4 2 0 22400.32 20346.83 815.79 o 6 2 0 155283.95 152703.75 5771.34 o 8 2 0 101931.74 99405.66 3604.05 o 10 2 0 189642.19 188248.47 8349.93 o 12 2 0 100769.98 101140.74 4801.36 o 14 2 0 74125.04 75658.70 3491.04 o 16 2 0 3587.69 3122.15 867.01 o 18 2 0 8261.22 9296.28 874.51 o 20 2 0 11757.80 13202.83 1600.35 o 22 2 0 48108.53 55699.72 3209.20 o 24 2 0 30195.36 38367.09 2406.64 o 26 2 0 23453.23 23130.32 2028.92 o 1 3 0 5534.87 5642.25 274.49 o 3 3 0 30360.00 37260.77 1475.31 o 5 3 0 125191.38 138210.44 5270.75 o 7 3 0 126217.28 127864.44 4763.86 o 9 3 0 2951.57 3845.20 327.24 o 11 3 0 10630.28 10008.08 788.03 o 13 3 0 6042.63 6015.04 546.54 o 15 3 0 8110.61 6871.87 736.30 o 17 3 0 10389.85 11672.53 1221.75 o 19 3 0 16342.15 16251.73 1229.47 o 21 3 0 3347.95 4198.04 875.57 o 23 3 0 1079.07 2579.87 837.56 o 25 3 0 86.29 1002.29 767.73 o 27 3 0 2218.37 2430.12 1536.97 o 0 4 0 178237.39 162904.08 7096.19 o 2 4 0 8639.01 7765.33 450.06 o 4 4 0 1669.53 1391.82 245.00 o 6 4 0 115362.42 114796.06 4522.45 o 8 4 0 6444.97 5291.55 490.37 o 10 4 0 101757.09 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16 6 0 2294.57 2657.89 506.77 o 18 6 0 4547.96 5004.60 721.44 o 20 6 0 13558.07 11217.73 1333.78 o 22 6 0 11621.41 14730.54 2235.37 o 24 6 0 10489.04 9222.37 1412.31 o 26 6 0 7195.30 8719.95 1562.98 o 1 7 0 1003.99 541.05 359.40 o 3 7 0 8186.20 5929.08 435.60 o 5 7 0 123803.35 123215.47 5595.46 o 7 7 0 106947.98 108653.97 5621.89 o 9 7 0 4834.91 4292.06 539.05 o 11 7 0 157.02 493.03 520.13 o 13 7 0 34047.21 37296.09 1992.50 o 15 7 0 22799.04 25126.71 2349.66 o 17 7 0 40882.83 42095.43 2423.03 o 19 7 0 41732.60 42464.09 2648.52 o 21 7 0 9978.26 10776.10 1223.31 o 23 7 0 199.52 743.34 871.62 o 25 7 0 7603.32 9708.27 1482.43 o 0 8 0 114316.88 118009.69 8745.25 o 2 8 0 76809.56 78442.39 3837.37 o 4 8 0 9135.32 8043.82 830.61 o 6 8 0 2686.84 3099.56 436.90 o 8 8 0 25533.84 30223.98 1835.53 o 10 8 0 42311.70 43715.48 2297.85 o 12 8 0 29050.71 25399.15 1468.56 o 14 8 0 19990.26 19535.32 1218.85 o 16 8 0 5083.34 4951.69 1053.52 o 18 8 0 1436.12 1018.22 806.12 o 20 8 0 13257.27 12653.21 1529.05 o 22 8 0 16008.84 15197.95 2834.17 o 24 8 0 10392.33 11749.00 2304.69 o 1 9 0 4371.49 4224.18 516.69 o 3 9 0 71121.34 68325.10 3982.85 o 5 9 0 88448.30 86904.22 4458.44 o 7 9 0 65664.02 62528.97 3385.43 o 9 9 0 19049.29 20291.21 1525.60 o 11 9 0 8784.85 7522.48 967.81 o 13 9 0 2830.42 1524.21 472.62 o 15 9 0 23383.53 23495.20 1729.96 o 17 9 0 41913.14 42903.53 2556.35 o 19 9 0 23013.15 25450.12 2204.02 o 21 9 0 7666.93 7896.73 1382.47 o 23 9 0 352.99 23.32 1051.15 o 0 10 0 7592.86 5633.53 1381.81 o 2 10 0 6535.92 4734.65 547.50 o 4 10 0 2109.64 1590.23 460.54 o 6 10 0 1176.58 1054.27 527.55 o 8 10 0 14348.06 12819.71 1177.19 o 10 10 0 7962.79 7807.48 1777.94 o 12 10 0 708.18 892.26 1144.20 o 14 10 0 7751.52 9072.22 1023.08 o 16 10 0 53.12 -500.56 833.47 o 18 10 0 4890.76 5051.81 1107.46 o 20 10 0 8021.54 5806.25 1834.37 o 22 10 0 3649.89 2832.48 1197.55 o 1 11 0 7496.00 8867.80 2873.91 o 3 11 0 44685.63 44447.05 2709.58 o 5 11 0 121797.64 128709.05 7729.15 o 7 11 0 127993.73 127042.59 6980.41 o 9 11 0 8330.47 9012.01 1180.43 o 11 11 0 210.30 -514.89 710.01 o 13 11 0 5748.70 5059.62 945.41 o 15 11 0 37214.54 35995.92 2775.45 o 17 11 0 55904.09 57352.25 4071.16 o 19 11 0 15681.58 19371.19 1967.64 o 21 11 0 6760.20 7246.83 1424.72 o 0 12 0 408.32 207.61 954.08 o 2 12 0 1867.98 2048.36 579.69 o 4 12 0 730.57 508.74 634.06 o 6 12 0 4375.59 2840.04 800.22 o 8 12 0 1824.10 1919.69 756.28 o 10 12 0 3029.56 2459.14 709.69 o 12 12 0 9.45 -247.15 659.02 o 14 12 0 876.84 724.78 707.40 o 16 12 0 783.24 1681.88 1044.65 o 18 12 0 181.39 2090.22 1405.88 o 20 12 0 60.66 -167.52 1131.74 o 1 13 0 3699.99 5637.41 1786.38 o 3 13 0 27465.11 25361.98 1907.85 o 5 13 0 29609.79 29738.71 2250.84 o 7 13 0 57209.53 58438.62 4014.45 o 9 13 0 19140.70 18510.21 1629.69 o 11 13 0 5664.19 5130.19 910.95 o 13 13 0 12317.24 9610.85 1575.23 o 15 13 0 18473.47 22861.05 1925.90 o 17 13 0 19644.14 19278.09 1744.12 o 0 14 0 49.83 -685.87 1294.73 o 2 14 0 793.87 1336.71 994.66 o 4 14 0 1703.58 1101.64 618.46 o 6 14 0 3945.51 2051.01 692.14 o 8 14 0 5.24 945.79 829.67 o 10 14 0 37.36 66.94 769.17 o 12 14 0 1088.66 436.90 764.57 o 14 14 0 1683.17 2605.19 987.78 o 16 14 0 139.39 -885.26 885.26 o 1 15 0 975.47 1837.14 2218.84 o 3 15 0 33483.45 32842.46 3628.93 o 5 15 0 41643.45 45748.39 3772.67 o 7 15 0 17854.43 19102.03 2041.34 o 9 15 0 8776.28 9672.18 1847.00 o 11 15 0 74.25 506.36 932.10 o 13 15 0 3409.86 3539.48 1267.87 o 0 16 0 7503.40 5002.95 1896.94 o 2 16 0 3163.19 8097.35 1640.54 o 4 16 0 7381.15 9237.22 2165.02 o 6 16 0 46.66 643.42 908.18 o 8 16 0 4293.53 4179.86 1191.22 o 10 16 0 2544.78 1369.90 1479.69 o 1 17 0 1250.54 1328.43 1278.69 o 3 17 0 15063.44 17762.54 2518.58 o 5 17 0 20042.72 22612.48 2911.83 o 7 17 0 14253.75 19532.20 3325.64 o -27 1 1 2775.36 3976.82 926.55 o -25 1 1 4733.88 4749.58 964.63 o -23 1 1 20127.89 24191.86 1684.31 o -21 1 1 56703.41 62646.22 3514.23 o -19 1 1 96022.20 101993.35 5727.39 o -17 1 1 52908.12 60835.36 3281.39 o -15 1 1 2159.10 2711.36 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1 132235.27 129702.26 5624.51 o 5 5 1 58728.50 53834.61 2213.58 o 7 5 1 83696.19 85242.16 3753.71 o 9 5 1 1968.19 1362.89 286.30 o 11 5 1 45950.41 45659.20 2223.74 o 13 5 1 97004.27 96502.42 4381.59 o 15 5 1 55926.97 57731.66 2796.81 o 17 5 1 13648.89 12796.84 1507.78 o 19 5 1 283.96 429.73 770.30 o 21 5 1 3642.55 5016.94 762.25 o 23 5 1 10014.41 11008.25 1299.96 o 25 5 1 14934.91 17530.90 2416.11 o -26 6 1 16026.10 13371.79 1877.98 o -24 6 1 13573.74 14177.07 2776.04 o -22 6 1 7998.64 8516.19 968.64 o -20 6 1 1041.25 1443.15 637.82 o -18 6 1 22511.31 22175.51 1940.59 o -16 6 1 21377.68 22935.01 1469.80 o -14 6 1 94721.80 97821.62 4482.47 o -12 6 1 61169.64 60909.97 3069.64 o -10 6 1 15454.10 16659.82 959.98 o -8 6 1 1828.73 1693.54 289.05 o -6 6 1 102714.60 104354.73 5016.90 o -4 6 1 74316.69 76822.06 2947.81 o -2 6 1 193658.19 218028.97 8032.40 o 0 6 1 60845.24 61102.39 2141.80 o 2 6 1 15027.79 14307.79 625.28 o 4 6 1 5279.81 6043.49 489.30 o 6 6 1 84098.20 88539.64 3853.39 o 8 6 1 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