#------------------------------------------------------------------------------ #$Date: 2017-03-22 08:54:06 +0200 (Wed, 22 Mar 2017) $ #$Revision: 194405 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020746.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_2020746 _cell_angle_alpha 90.000 _cell_angle_beta 92.646 _cell_angle_gamma 90.000 _cell_length_a 4.7977 _cell_length_b 8.3123 _cell_length_c 27.7388 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7799 _cod_data_source_file ku3194i16318sup3.hkl _cod_data_source_block i16318 _shelx_title ' i16318_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.64 _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 5508.03 5887.35 65.35 o 2 0 0 8176.23 8302.70 84.56 o 3 0 0 1220.80 1168.82 21.84 o 4 0 0 1594.42 1693.99 28.25 o 5 0 0 78.51 34.32 33.70 o 6 0 0 1327.78 1271.40 81.00 o 1 1 0 12095.00 12387.86 89.98 o 2 1 0 4422.44 4419.56 33.70 o 3 1 0 916.85 834.24 13.27 o 4 1 0 2623.05 2702.71 32.26 o 5 1 0 1502.54 1477.20 44.00 o 6 1 0 503.32 494.89 37.68 o 0 2 0 39276.12 39181.01 366.59 o 1 2 0 6431.24 6477.29 48.87 o 2 2 0 12296.74 12378.83 85.07 o 3 2 0 936.58 924.82 12.14 o 4 2 0 4.31 3.87 4.26 o 5 2 0 49.55 27.94 14.35 o 6 2 0 656.34 695.27 44.28 o 1 3 0 253.96 246.84 4.70 o 2 3 0 5998.67 6231.99 49.79 o 3 3 0 4738.68 4764.01 43.51 o 4 3 0 2726.22 2749.68 42.05 o 5 3 0 1368.41 1248.82 44.14 o 0 4 0 23516.09 24231.49 250.46 o 1 4 0 8054.16 8464.16 63.25 o 2 4 0 4310.24 4207.19 42.85 o 3 4 0 999.51 984.51 15.75 o 4 4 0 31.24 50.95 10.01 o 5 4 0 12.75 18.43 15.35 o 1 5 0 1081.86 1049.77 14.22 o 2 5 0 2629.10 2635.51 34.74 o 3 5 0 1933.51 1893.79 34.22 o 4 5 0 1912.01 1935.67 43.19 o 5 5 0 748.48 786.73 39.63 o 0 6 0 7218.92 7391.43 104.65 o 1 6 0 1115.47 1142.82 16.72 o 2 6 0 2009.09 2018.99 31.02 o 3 6 0 163.44 189.49 13.67 o 4 6 0 96.89 66.59 15.43 o 5 6 0 163.89 173.66 26.60 o 1 7 0 447.33 469.19 15.43 o 2 7 0 2107.21 2087.29 42.10 o 3 7 0 2389.56 2395.55 43.68 o 4 7 0 2947.05 3006.90 88.84 o 0 8 0 1655.28 1678.45 48.52 o 1 8 0 506.42 492.76 17.95 o 2 8 0 873.70 879.77 27.61 o 3 8 0 39.99 37.20 13.49 o 4 8 0 2.93 -16.29 16.29 o 1 9 0 9.48 -8.90 10.82 o 2 9 0 1113.79 1111.96 32.55 o 3 9 0 530.69 538.37 27.15 o 0 10 0 131.83 108.43 19.35 o 1 10 0 1031.77 1041.38 41.18 o 2 10 0 136.91 152.87 19.88 o -6 1 1 2.39 -28.54 28.54 o -5 1 1 128.79 123.73 17.36 o -4 1 1 41.49 37.25 6.67 o -3 1 1 454.27 457.23 7.73 o -2 1 1 10.94 11.24 2.21 o -1 1 1 367.75 361.46 4.64 o 0 1 1 31.49 30.64 1.10 o 1 1 1 19.23 13.45 1.04 o 2 1 1 10.69 8.04 1.71 o 3 1 1 1.44 2.87 2.25 o 4 1 1 17.55 21.63 4.60 o 5 1 1 166.69 158.14 18.82 o 6 1 1 54.34 27.00 21.66 o -6 2 1 52.83 42.50 19.22 o -5 2 1 971.97 891.22 36.69 o -4 2 1 72.11 68.11 5.79 o -3 2 1 291.90 298.95 6.59 o -2 2 1 431.33 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9.07 4.24 o 4 4 2 3460.03 3338.11 68.67 o 5 4 2 1012.75 1079.20 44.27 o -5 5 2 1992.80 2146.40 59.26 o -4 5 2 938.03 970.33 28.77 o -3 5 2 1667.60 1697.79 33.77 o -2 5 2 1084.84 1111.70 16.68 o -1 5 2 13.03 15.22 3.74 o 0 5 2 2099.10 2161.02 23.65 o 1 5 2 951.35 856.59 16.94 o 2 5 2 5013.71 4898.66 51.35 o 3 5 2 2680.39 2717.57 45.00 o 4 5 2 2894.40 2749.42 62.31 o 5 5 2 414.85 447.08 31.85 o -5 6 2 0.46 21.62 21.44 o -4 6 2 579.96 587.56 25.58 o -3 6 2 1800.71 1789.27 33.96 o -2 6 2 3635.64 3651.70 44.79 o -1 6 2 2845.34 2874.52 33.85 o 0 6 2 6082.47 5876.23 63.51 o 1 6 2 2113.97 2035.79 31.16 o 2 6 2 154.41 155.35 10.30 o 3 6 2 4.57 12.17 8.21 o 4 6 2 197.23 239.39 23.60 o 5 6 2 487.30 457.66 32.12 o -4 7 2 1012.53 1012.82 40.87 o -3 7 2 74.64 81.51 12.04 o -2 7 2 34.42 32.60 9.12 o -1 7 2 269.41 276.73 12.10 o 0 7 2 267.08 304.98 17.89 o 1 7 2 4655.48 4581.09 56.30 o 2 7 2 3701.83 3582.56 56.19 o 3 7 2 1123.01 1141.72 32.40 o 4 7 2 374.98 327.09 33.32 o -4 8 2 379.24 408.52 35.25 o 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7 620.19 629.45 8.97 o 0 3 7 519.47 550.52 7.46 o 1 3 7 459.07 484.35 7.87 o 2 3 7 216.32 247.49 6.53 o 3 3 7 547.66 559.86 12.27 o 4 3 7 185.41 185.26 14.64 o 5 3 7 142.24 173.86 21.93 o -5 4 7 59.63 52.66 12.71 o -4 4 7 318.13 312.06 15.71 o -3 4 7 1539.14 1488.85 19.73 o -2 4 7 2269.48 2229.42 23.32 o -1 4 7 7.73 7.53 3.82 o 0 4 7 1005.69 972.20 17.43 o 1 4 7 177.84 159.52 6.93 o 2 4 7 1108.54 1088.89 15.66 o 3 4 7 6.55 6.05 3.80 o 4 4 7 128.33 132.63 16.27 o 5 4 7 22.50 51.99 18.88 o -5 5 7 79.56 99.09 17.82 o -4 5 7 734.55 728.66 26.99 o -3 5 7 534.76 555.31 17.67 o -2 5 7 413.49 454.16 10.40 o -1 5 7 57.17 72.13 5.02 o 0 5 7 142.17 141.67 7.63 o 1 5 7 588.79 620.32 12.97 o 2 5 7 7.95 5.15 4.49 o 3 5 7 1863.13 1780.65 37.41 o 4 5 7 23.09 2.96 10.97 o 5 5 7 74.16 99.66 21.63 o -4 6 7 77.01 69.68 17.47 o -3 6 7 454.39 485.70 22.19 o -2 6 7 1414.82 1351.07 29.94 o -1 6 7 773.22 769.53 14.10 o 0 6 7 3988.11 3987.89 49.10 o 1 6 7 1130.87 1102.65 19.77 o 2 6 7 729.62 715.49 22.69 o 3 6 7 283.57 269.24 16.53 o 4 6 7 1.13 3.41 16.67 o -4 7 7 264.19 289.35 23.58 o -3 7 7 600.20 624.06 28.30 o -2 7 7 47.12 35.94 10.26 o -1 7 7 148.06 162.71 10.71 o 0 7 7 59.06 63.15 8.70 o 1 7 7 1243.70 1301.04 23.36 o 2 7 7 78.48 90.71 11.00 o 3 7 7 633.60 591.74 46.68 o 4 7 7 309.37 325.42 31.63 o -3 8 7 510.79 529.27 47.45 o -2 8 7 1404.62 1399.09 37.61 o -1 8 7 646.85 626.25 28.85 o 0 8 7 693.45 700.09 22.66 o 1 8 7 275.10 301.76 14.30 o 2 8 7 191.20 215.89 15.60 o 3 8 7 1.29 9.43 15.82 o -3 9 7 704.49 628.29 32.94 o -2 9 7 48.82 82.37 27.12 o -1 9 7 11.24 20.17 12.76 o 0 9 7 13.67 -3.61 10.14 o 1 9 7 300.14 311.37 23.52 o 2 9 7 241.69 223.26 24.06 o 3 9 7 860.87 811.31 41.80 o -1 10 7 820.49 852.52 36.17 o 0 10 7 1360.56 1342.69 43.52 o 1 10 7 204.26 185.08 21.23 o -6 0 8 2333.52 2539.54 99.75 o -5 0 8 4441.54 4437.93 87.09 o -4 0 8 3686.22 3609.84 53.24 o -3 0 8 4866.58 4927.57 71.09 o -2 0 8 2347.13 2442.06 75.10 o -1 0 8 5469.30 5526.39 78.74 o 0 0 8 12769.08 12968.65 140.87 o 1 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3 8 4948.85 5213.56 42.89 o 2 3 8 250.23 211.67 6.75 o 3 3 8 1069.36 1063.12 22.87 o 4 3 8 1825.67 1757.27 42.12 o 5 3 8 2098.34 2005.53 66.63 o -5 4 8 1448.93 1459.58 42.09 o -4 4 8 1960.02 1951.49 36.05 o -3 4 8 897.28 863.32 15.03 o -2 4 8 2585.54 2665.40 27.53 o -1 4 8 758.05 749.60 15.36 o 0 4 8 969.17 878.07 12.26 o 1 4 8 7306.33 7272.60 73.15 o 2 4 8 4710.07 4605.08 44.40 o 3 4 8 7363.29 7110.17 104.72 o 4 4 8 2135.95 2032.00 42.52 o 5 4 8 329.59 335.86 28.67 o -5 5 8 74.76 78.79 16.68 o -4 5 8 1032.58 1072.41 32.78 o -3 5 8 504.39 482.71 15.77 o -2 5 8 3600.86 3598.64 38.73 o -1 5 8 4105.72 4041.54 55.84 o 0 5 8 4092.39 3839.57 45.22 o 1 5 8 572.31 597.27 14.09 o 2 5 8 31.13 35.52 5.44 o 3 5 8 76.71 72.26 10.47 o 4 5 8 368.44 339.03 22.84 o 5 5 8 1060.61 1086.07 48.74 o -4 6 8 1060.88 1075.82 48.76 o -3 6 8 246.04 242.33 17.27 o -2 6 8 22.48 25.43 8.54 o -1 6 8 86.48 91.85 8.17 o 0 6 8 1685.72 1663.06 27.49 o 1 6 8 3926.25 3870.91 45.94 o 2 6 8 3072.79 2993.79 38.23 o 3 6 8 1241.38 1234.74 30.46 o 4 6 8 999.15 994.26 42.49 o -4 7 8 726.72 734.46 31.36 o -3 7 8 2015.14 1985.38 57.98 o -2 7 8 2090.93 2084.94 50.49 o -1 7 8 3361.14 3376.87 49.24 o 0 7 8 5126.23 5154.12 61.31 o 1 7 8 2895.57 2741.07 35.52 o 2 7 8 177.59 188.36 14.10 o 3 7 8 25.07 28.37 11.55 o 4 7 8 145.87 147.37 21.45 o -3 8 8 169.58 165.82 18.64 o -2 8 8 83.20 80.76 13.85 o -1 8 8 5.56 -3.39 9.23 o 0 8 8 832.99 825.14 24.03 o 1 8 8 942.37 1014.11 23.50 o 2 8 8 2583.43 2546.51 45.96 o 3 8 8 870.23 835.44 37.88 o -3 9 8 523.59 561.15 36.50 o -2 9 8 1080.83 1035.37 41.57 o -1 9 8 1290.96 1338.12 48.96 o 0 9 8 796.03 851.65 28.60 o 1 9 8 1042.52 1051.56 40.16 o 2 9 8 109.34 113.31 31.18 o -1 10 8 220.38 219.16 27.12 o 0 10 8 271.72 290.25 35.21 o 1 10 8 713.40 687.39 41.60 o -5 1 9 43.99 48.57 8.63 o -4 1 9 49.26 61.78 4.75 o -3 1 9 16.39 22.74 2.94 o -2 1 9 309.71 323.38 12.53 o -1 1 9 16.46 19.42 1.88 o 0 1 9 541.07 535.87 6.98 o 1 1 9 568.46 622.87 8.52 o 2 1 9 121.89 152.92 5.69 o 3 1 9 51.01 65.42 6.25 o 4 1 9 67.42 115.25 15.34 o 5 1 9 143.58 124.55 19.55 o -5 2 9 36.99 84.71 22.33 o -4 2 9 97.86 112.32 8.43 o -3 2 9 5.59 10.51 3.79 o -2 2 9 331.32 328.23 6.89 o -1 2 9 2162.83 2174.90 21.11 o 0 2 9 1.47 3.48 1.82 o 1 2 9 33.08 32.67 2.91 o 2 2 9 30.34 26.80 3.19 o 3 2 9 121.19 134.68 7.59 o 4 2 9 128.36 117.38 12.70 o 5 2 9 238.82 216.74 22.01 o -5 3 9 6.81 -11.75 11.75 o -4 3 9 35.80 30.63 6.51 o -3 3 9 27.78 29.49 4.49 o -2 3 9 1.29 5.26 2.76 o -1 3 9 456.90 451.73 8.17 o 0 3 9 3572.38 3723.82 31.13 o 1 3 9 1699.56 1745.83 19.97 o 2 3 9 2240.98 2254.91 24.70 o 3 3 9 43.57 45.68 4.64 o 4 3 9 223.75 248.52 21.04 o 5 3 9 62.26 43.67 17.85 o -5 4 9 5.32 13.14 11.69 o -4 4 9 285.16 286.16 15.82 o -3 4 9 36.96 26.53 5.40 o -2 4 9 88.67 89.87 5.64 o -1 4 9 1196.12 1244.96 17.85 o 0 4 9 798.08 854.40 13.51 o 1 4 9 381.97 389.26 11.73 o 2 4 9 510.23 490.10 11.45 o 3 4 9 156.64 157.49 9.34 o 4 4 9 42.90 32.36 11.71 o 5 4 9 140.52 152.13 23.04 o -5 5 9 4.13 -5.64 14.80 o -4 5 9 32.72 45.85 11.57 o -3 5 9 30.12 32.43 7.71 o -2 5 9 37.15 41.62 5.55 o -1 5 9 5.16 11.24 4.20 o 0 5 9 3084.58 3060.17 37.67 o 1 5 9 754.17 746.68 13.99 o 2 5 9 597.35 626.26 15.35 o 3 5 9 7.82 11.11 8.35 o 4 5 9 1044.14 1039.02 39.46 o 5 5 9 45.22 35.29 20.05 o -4 6 9 629.82 641.32 32.09 o -3 6 9 47.67 63.30 12.47 o -2 6 9 2721.61 2700.04 46.99 o -1 6 9 3653.62 3578.45 50.94 o 0 6 9 27.39 39.43 5.72 o 1 6 9 40.58 48.63 6.79 o 2 6 9 32.17 36.85 6.87 o 3 6 9 59.71 46.64 10.91 o 4 6 9 483.59 501.20 32.28 o -4 7 9 26.99 21.62 13.53 o -3 7 9 250.20 245.11 18.88 o -2 7 9 38.98 58.25 11.84 o -1 7 9 871.35 818.65 22.10 o 0 7 9 3467.02 3499.92 45.33 o 1 7 9 14.47 18.10 7.07 o 2 7 9 1232.97 1236.89 28.73 o 3 7 9 628.26 670.37 27.96 o 4 7 9 443.74 427.46 30.42 o -3 8 9 70.06 70.33 16.18 o -2 8 9 993.85 955.91 32.91 o -1 8 9 1351.10 1371.87 31.96 o 0 8 9 130.89 162.01 14.13 o 1 8 9 162.51 178.03 12.31 o 2 8 9 38.33 24.99 12.11 o 3 8 9 59.90 72.58 14.54 o -2 9 9 22.16 30.14 16.24 o -1 9 9 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