#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:25:23 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020907.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_2020907 _cell_angle_alpha 90.000 _cell_angle_beta 98.702 _cell_angle_gamma 90.000 _cell_length_a 7.0765 _cell_length_b 12.6757 _cell_length_c 20.5915 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file fp3038IIIsup6.hkl _cod_data_source_block III _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.51 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 50999.11 57574.68 3373.43 o 4 0 0 14.26 36.72 4.70 o 6 0 0 8470.98 8284.09 249.02 o 8 0 0 118.52 152.62 37.66 o 1 1 0 3311.54 3271.35 38.21 o 2 1 0 6119.94 6866.14 108.83 o 3 1 0 26.26 11.67 5.54 o 4 1 0 4114.48 4252.53 68.17 o 5 1 0 14.16 23.39 5.31 o 6 1 0 34.16 54.38 8.59 o 7 1 0 785.99 823.97 43.15 o 8 1 0 507.45 518.87 33.36 o 1 2 0 2127.27 2337.54 59.67 o 2 2 0 1886.49 2091.89 28.57 o 3 2 0 2423.60 2404.00 42.71 o 4 2 0 235.97 263.63 9.32 o 5 2 0 106.85 99.95 6.09 o 6 2 0 675.20 667.47 29.80 o 7 2 0 109.00 111.79 8.73 o 8 2 0 345.09 292.57 24.28 o 1 3 0 3704.63 4021.80 228.63 o 2 3 0 2766.26 3152.12 107.62 o 3 3 0 17.71 7.60 2.70 o 4 3 0 249.81 274.31 8.21 o 5 3 0 2889.24 2774.29 63.53 o 6 3 0 76.69 73.37 6.00 o 7 3 0 2.06 8.66 5.93 o 8 3 0 36.03 16.83 5.91 o 0 4 0 3078.72 3290.80 99.46 o 1 4 0 1880.53 1975.40 27.34 o 2 4 0 503.57 528.54 44.64 o 3 4 0 243.99 278.11 7.22 o 4 4 0 913.78 941.38 34.38 o 5 4 0 2628.27 2625.38 51.87 o 6 4 0 151.38 152.12 12.43 o 7 4 0 1555.08 1496.90 76.66 o 8 4 0 6.21 9.51 5.66 o 1 5 0 931.89 1007.76 15.27 o 2 5 0 163.20 273.30 41.44 o 3 5 0 34234.25 36781.64 1405.88 o 4 5 0 6.58 4.18 2.94 o 5 5 0 1628.01 1595.76 37.21 o 6 5 0 22.18 16.56 3.97 o 7 5 0 247.48 235.02 10.88 o 0 6 0 11506.74 10707.12 567.90 o 1 6 0 1761.85 1424.21 26.32 o 2 6 0 14.90 28.57 3.04 o 3 6 0 22.67 45.93 4.50 o 4 6 0 1757.72 1960.18 149.00 o 5 6 0 3426.10 3408.23 70.90 o 6 6 0 169.42 143.15 7.33 o 7 6 0 1984.64 1913.54 58.94 o 1 7 0 2514.77 2317.45 39.20 o 2 7 0 1601.34 1580.93 80.65 o 3 7 0 7701.94 7607.19 156.30 o 4 7 0 301.39 339.33 10.78 o 5 7 0 73.52 95.64 5.80 o 6 7 0 14.24 16.56 3.68 o 7 7 0 281.13 276.97 11.17 o 0 8 0 2736.51 2600.62 70.03 o 1 8 0 0.07 5.51 2.57 o 2 8 0 244.88 244.61 21.43 o 3 8 0 86.84 75.70 7.76 o 4 8 0 92.57 93.78 3.69 o 5 8 0 211.20 232.81 9.22 o 6 8 0 4.39 7.40 2.89 o 7 8 0 34.62 42.89 10.33 o 1 9 0 951.79 883.16 19.03 o 2 9 0 3967.99 3778.62 67.03 o 3 9 0 2.35 81.81 51.37 o 4 9 0 2533.18 2553.77 87.28 o 5 9 0 291.35 295.92 24.78 o 6 9 0 9.14 1.55 12.55 o 0 10 0 7052.56 6920.14 237.83 o 1 10 0 247.33 206.23 9.98 o 2 10 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1 4419.86 3880.52 76.26 o 1 5 1 5605.24 5855.43 99.77 o 2 5 1 1315.56 1105.70 23.44 o 3 5 1 2406.91 2779.46 231.38 o 4 5 1 6195.81 6072.55 117.97 o 5 5 1 57.89 54.87 7.15 o 6 5 1 2272.69 2254.22 48.48 o 7 5 1 223.30 297.96 52.50 o -7 6 1 143.56 126.17 8.10 o -6 6 1 1116.83 1084.04 24.63 o -5 6 1 299.67 328.81 12.77 o -4 6 1 8045.76 7990.38 176.29 o -3 6 1 940.15 1072.28 125.02 o -2 6 1 6848.27 6797.60 146.41 o -1 6 1 867.00 930.33 20.34 o 0 6 1 2315.30 2407.78 47.39 o 1 6 1 4436.36 4050.86 63.88 o 2 6 1 20914.99 20519.50 669.38 o 3 6 1 1490.14 1507.15 63.69 o 4 6 1 2490.02 2346.19 39.44 o 5 6 1 322.59 347.20 53.92 o 6 6 1 200.87 207.69 9.72 o 7 6 1 565.92 586.52 33.52 o -7 7 1 480.79 425.73 17.35 o -6 7 1 165.14 163.86 7.82 o -5 7 1 464.21 439.64 11.99 o -4 7 1 301.43 286.28 8.83 o -2 7 1 6759.42 6942.55 151.98 o -1 7 1 468.26 438.73 11.10 o 0 7 1 539.84 592.48 13.98 o 1 7 1 76.62 106.36 7.49 o 2 7 1 223.12 244.76 9.32 o 3 7 1 3600.78 3818.53 209.07 o 4 7 1 390.82 340.49 12.47 o 5 7 1 652.64 656.54 19.84 o 6 7 1 27.30 27.92 4.97 o 7 7 1 3.02 5.51 3.70 o -7 8 1 2.26 4.94 11.46 o -6 8 1 209.69 189.48 9.84 o -5 8 1 39.92 38.29 3.80 o -4 8 1 147.41 148.15 5.37 o -3 8 1 437.29 464.08 14.41 o -2 8 1 777.18 810.41 16.02 o -1 8 1 1329.94 1406.43 31.69 o 0 8 1 0.64 3.29 4.97 o 1 8 1 6.55 21.27 2.90 o 2 8 1 528.32 500.05 10.92 o 3 8 1 400.61 391.36 19.65 o 4 8 1 27.04 22.18 8.61 o 5 8 1 461.92 441.45 14.10 o 6 8 1 268.47 233.49 20.96 o -6 9 1 44.62 23.88 5.62 o -5 9 1 6.04 6.11 2.71 o -4 9 1 176.43 149.94 7.35 o -3 9 1 1603.12 1504.61 44.68 o -2 9 1 329.72 357.24 23.46 o -1 9 1 4337.01 4371.43 104.91 o 0 9 1 0.01 22.39 5.40 o 1 9 1 5.53 14.87 4.24 o 2 9 1 33.03 50.71 2.74 o 3 9 1 441.13 471.21 29.00 o 4 9 1 7.92 64.46 44.99 o 5 9 1 819.87 800.29 43.17 o 6 9 1 1.92 9.01 9.74 o -6 10 1 102.72 177.60 58.39 o -5 10 1 1735.28 1667.86 70.57 o -4 10 1 223.55 284.37 32.57 o -3 10 1 2975.86 2715.74 57.62 o -2 10 1 127.53 180.84 30.14 o -1 10 1 29.80 28.07 4.61 o 0 10 1 386.49 414.07 19.94 o 1 10 1 3182.54 3191.81 55.54 o 2 10 1 636.42 621.97 10.25 o 3 10 1 2591.06 2584.30 86.78 o 4 10 1 1156.96 1311.42 70.22 o 5 10 1 123.75 111.01 15.99 o 6 10 1 792.81 808.25 68.81 o -5 11 1 517.47 576.36 42.45 o -4 11 1 137.09 282.36 111.38 o -3 11 1 712.76 727.29 15.32 o -2 11 1 6.69 14.48 3.37 o -1 11 1 6293.87 6380.66 231.72 o 0 11 1 263.77 255.85 13.28 o 1 11 1 1064.59 1088.86 24.45 o 2 11 1 41.76 62.75 3.79 o 3 11 1 1421.01 1433.15 65.11 o 4 11 1 168.62 137.16 19.47 o 5 11 1 3599.48 3710.11 153.62 o -5 12 1 833.10 851.28 60.13 o -4 12 1 1000.52 1044.14 58.91 o -3 12 1 598.65 595.98 31.22 o -2 12 1 6.39 8.71 3.44 o -1 12 1 0.34 2.56 3.70 o 0 12 1 615.38 566.92 28.07 o 1 12 1 944.16 969.39 21.63 o 2 12 1 928.50 907.28 37.53 o 3 12 1 575.49 586.03 27.89 o 4 12 1 183.20 160.52 25.60 o -4 13 1 98.10 110.35 14.49 o -3 13 1 17.94 32.64 13.20 o -2 13 1 6.07 5.71 3.29 o -1 13 1 90.00 73.19 9.33 o 0 13 1 31.44 20.97 6.84 o 1 13 1 195.42 209.74 8.98 o 2 13 1 672.93 730.40 37.27 o 3 13 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22.26 o -6 4 2 284.66 266.82 14.08 o -5 4 2 79.46 104.22 18.65 o -4 4 2 2610.35 2672.44 47.10 o -3 4 2 12655.14 13189.42 369.91 o -2 4 2 5219.91 5604.97 130.46 o -1 4 2 5098.60 5294.68 108.69 o 0 4 2 4.26 16.72 3.06 o 1 4 2 4234.58 4210.58 88.14 o 2 4 2 4246.23 4831.00 68.63 o 3 4 2 6501.79 6565.77 130.43 o 4 4 2 79.73 73.46 6.04 o 5 4 2 2875.10 2801.16 51.46 o 6 4 2 138.93 118.93 10.31 o 7 4 2 79.89 66.36 10.59 o -7 5 2 2060.49 1929.49 70.91 o -6 5 2 136.04 148.32 33.31 o -5 5 2 2547.76 2398.83 41.56 o -4 5 2 994.53 1077.73 129.44 o -3 5 2 550.67 499.47 27.25 o -2 5 2 0.77 9.12 5.49 o -1 5 2 2603.18 2965.99 56.49 o 0 5 2 149.47 158.97 8.00 o 1 5 2 17475.56 19057.89 500.48 o 2 5 2 871.07 890.53 43.55 o 3 5 2 2219.75 2246.52 32.66 o 4 5 2 214.01 228.96 52.11 o 5 5 2 306.64 300.54 12.52 o 6 5 2 2.56 0.00 5.14 o 7 5 2 2362.07 2462.68 63.09 o -7 6 2 2431.60 2245.11 99.22 o -6 6 2 14.32 23.30 4.09 o -5 6 2 1.81 4.12 5.42 o -4 6 2 571.20 551.51 44.24 o -3 6 2 7236.60 6905.34 162.22 o -1 6 2 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