#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:20:34 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213102 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242802.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_2242802 _cell_angle_alpha 90.000 _cell_angle_beta 98.303 _cell_angle_gamma 90.000 _cell_length_a 5.8613 _cell_length_b 5.0180 _cell_length_c 18.2775 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.6900 _cod_data_source_file nk2248Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.91 _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 0 327.45 336.81 20.00 o 2 0 0 9117.59 8644.04 98.62 o 3 0 0 6272.24 6263.12 64.40 o 4 0 0 19.65 32.43 11.12 o 5 0 0 4145.53 4017.89 74.64 o 6 0 0 731.77 707.74 22.17 o 7 0 0 614.07 606.96 29.24 o 8 0 0 471.97 470.10 27.08 o 1 1 0 3371.98 3704.78 98.83 o 2 1 0 36.62 29.31 9.80 o 3 1 0 725.32 764.58 13.70 o 4 1 0 0.10 4.41 7.74 o 5 1 0 196.52 196.42 8.99 o 6 1 0 216.98 225.67 10.97 o 7 1 0 44.62 47.04 14.54 o 8 1 0 137.49 137.89 18.92 o 0 2 0 53.18 46.54 17.51 o 1 2 0 11413.91 11530.65 122.48 o 2 2 0 1284.42 1258.36 28.71 o 3 2 0 1503.76 1562.82 21.87 o 4 2 0 3633.56 3565.34 58.21 o 5 2 0 170.59 191.21 10.14 o 6 2 0 1311.25 1317.11 20.69 o 7 2 0 522.38 504.46 18.63 o 8 2 0 85.87 90.16 17.83 o 1 3 0 99.73 114.49 10.82 o 2 3 0 130.09 150.24 10.71 o 3 3 0 14.31 12.20 9.74 o 4 3 0 65.73 56.77 11.61 o 5 3 0 0.01 -2.64 10.08 o 6 3 0 26.21 29.11 10.54 o 7 3 0 17.78 26.53 13.90 o 0 4 0 621.72 601.86 22.37 o 1 4 0 491.62 456.94 15.18 o 2 4 0 831.46 811.90 24.44 o 3 4 0 1900.50 1766.93 61.55 o 4 4 0 1010.62 1021.44 72.94 o 5 4 0 168.50 177.67 11.99 o 6 4 0 472.95 461.22 17.77 o 7 4 0 61.14 78.02 16.20 o 1 5 0 77.16 102.91 14.44 o 2 5 0 9.13 22.50 9.23 o 3 5 0 267.23 274.07 13.89 o 4 5 0 137.24 159.01 13.44 o 5 5 0 8.27 2.44 13.94 o 6 5 0 11.71 23.05 15.65 o 0 6 0 1404.35 1363.29 41.57 o 1 6 0 50.21 56.12 14.65 o 2 6 0 588.78 573.58 17.79 o 3 6 0 352.16 333.21 21.13 o 4 6 0 30.77 34.73 14.14 o 1 7 0 1.98 6.11 18.31 o 2 7 0 56.44 58.72 19.42 o -8 1 1 276.86 267.60 19.83 o -7 1 1 1151.00 1132.93 24.19 o -6 1 1 1142.07 1099.42 16.52 o -5 1 1 1356.57 1335.45 16.94 o -4 1 1 1979.12 1859.87 31.09 o -3 1 1 1809.29 1815.87 21.63 o -2 1 1 9165.11 9256.07 84.58 o -1 1 1 2731.25 2805.07 39.79 o 0 1 1 10260.04 10281.46 276.78 o 1 1 1 7266.83 7540.96 87.39 o 2 1 1 922.07 884.97 20.34 o 3 1 1 4769.19 4804.13 45.57 o 4 1 1 1504.58 1494.39 43.55 o 5 1 1 759.66 778.25 40.79 o 6 1 1 994.98 1007.99 22.02 o 7 1 1 367.90 357.59 17.66 o 8 1 1 363.54 378.87 20.51 o -8 2 1 196.73 211.73 17.65 o -7 2 1 12.70 14.42 12.25 o -6 2 1 105.00 114.02 11.28 o -5 2 1 15.43 16.33 11.28 o -4 2 1 834.50 792.25 31.12 o -3 2 1 617.58 630.80 13.67 o -2 2 1 105.10 102.29 11.60 o -1 2 1 230.95 229.73 12.45 o 0 2 1 528.72 562.11 18.38 o 1 2 1 2993.04 3131.17 60.02 o 2 2 1 205.38 206.83 13.63 o 3 2 1 0.40 2.00 13.17 o 4 2 1 325.92 323.92 10.09 o 5 2 1 588.57 616.39 13.97 o 6 2 1 159.81 168.04 13.56 o 7 2 1 207.48 198.66 13.45 o 8 2 1 3.69 1.25 17.92 o -7 3 1 8.72 -0.31 14.93 o -6 3 1 742.20 743.60 17.44 o -5 3 1 710.96 699.64 13.57 o -4 3 1 186.01 178.53 11.91 o -3 3 1 6118.87 6199.73 68.93 o -2 3 1 210.78 212.09 12.72 o -1 3 1 3997.93 4129.17 58.58 o 0 3 1 2667.02 2685.38 43.80 o 1 3 1 1619.93 1642.93 55.16 o 2 3 1 4102.76 4090.26 125.99 o 3 3 1 1013.25 1009.13 19.38 o 4 3 1 2568.85 2471.84 42.09 o 5 3 1 773.85 745.01 19.73 o 6 3 1 392.68 411.21 23.17 o 7 3 1 694.45 701.98 16.55 o -7 4 1 46.28 45.43 15.36 o -6 4 1 19.21 17.08 14.61 o -5 4 1 128.27 129.61 13.21 o -4 4 1 609.80 596.58 35.46 o -3 4 1 85.32 83.13 12.17 o -2 4 1 65.47 63.10 10.29 o -1 4 1 133.90 143.79 16.88 o 0 4 1 261.15 250.50 13.94 o 1 4 1 474.45 469.71 16.29 o 2 4 1 134.22 140.42 10.79 o 3 4 1 7.99 16.66 14.36 o 4 4 1 66.25 79.61 12.78 o 5 4 1 536.03 544.15 19.68 o 6 4 1 210.24 198.78 12.75 o -6 5 1 217.30 219.24 18.15 o -5 5 1 169.54 164.87 15.52 o -4 5 1 1073.50 1064.32 18.96 o -3 5 1 112.44 125.35 12.06 o -2 5 1 1227.80 1188.22 25.18 o -1 5 1 99.13 99.76 11.20 o 0 5 1 642.47 623.67 17.13 o 1 5 1 862.40 873.52 21.95 o 2 5 1 164.58 176.55 15.10 o 3 5 1 551.77 519.72 19.24 o 4 5 1 262.44 284.39 16.44 o 5 5 1 97.55 104.60 12.47 o 6 5 1 290.00 255.46 17.60 o -4 6 1 0.74 0.30 14.30 o -3 6 1 5.47 -1.96 16.27 o -2 6 1 86.61 89.70 15.35 o -1 6 1 3.56 17.65 14.25 o 0 6 1 19.47 21.85 14.36 o 1 6 1 11.67 12.16 12.62 o 2 6 1 4.36 7.00 14.90 o 3 6 1 5.81 6.91 15.68 o 4 6 1 35.79 41.78 16.01 o -2 7 1 150.67 138.96 19.96 o -1 7 1 38.66 39.47 16.55 o 0 7 1 243.07 227.34 16.94 o 1 7 1 128.29 125.78 19.14 o 2 7 1 9.92 12.01 16.62 o -8 0 2 119.98 108.68 22.52 o -7 0 2 382.11 415.02 26.91 o -6 0 2 1755.16 1681.25 34.44 o -5 0 2 419.54 411.83 13.56 o -4 0 2 5368.62 5249.12 97.39 o -3 0 2 815.96 791.36 17.64 o -2 0 2 5711.08 5352.44 60.24 o -1 0 2 192.58 210.02 17.49 o 1 0 2 17010.12 16327.85 287.80 o 2 0 2 5881.12 6038.92 129.81 o 3 0 2 8556.28 8071.78 158.66 o 4 0 2 1589.43 1587.70 35.38 o 5 0 2 614.88 605.67 20.69 o 6 0 2 1195.32 1208.33 31.38 o 7 0 2 431.67 399.73 26.09 o 8 0 2 833.45 866.14 39.08 o -8 1 2 124.84 121.87 18.38 o -7 1 2 326.02 333.19 13.04 o -6 1 2 401.10 369.34 23.39 o -5 1 2 50.23 45.10 9.02 o -4 1 2 118.75 113.41 9.53 o -3 1 2 1930.69 2026.58 32.22 o -2 1 2 1966.39 2095.60 34.50 o -1 1 2 5.45 17.42 11.23 o 0 1 2 555.94 586.48 22.89 o 1 1 2 5442.15 5788.44 65.14 o 2 1 2 1357.01 1409.27 26.52 o 3 1 2 628.14 630.21 12.89 o 4 1 2 817.80 836.97 23.85 o 5 1 2 118.25 106.83 9.12 o 6 1 2 3.34 6.69 12.25 o 7 1 2 0.29 17.49 15.18 o 8 1 2 31.82 10.80 22.18 o -8 2 2 520.09 514.94 18.54 o -7 2 2 368.71 366.37 13.83 o -6 2 2 514.56 480.58 26.57 o -5 2 2 2779.44 2743.31 30.86 o -4 2 2 633.19 647.56 12.39 o -3 2 2 4554.02 4518.95 60.06 o -2 2 2 4605.81 4870.40 48.53 o -1 2 2 3479.36 3517.78 45.80 o 0 2 2 3178.50 3207.59 127.06 o 1 2 2 5998.44 6347.84 101.72 o 2 2 2 2197.84 2177.47 32.94 o 3 2 2 1184.47 1180.46 20.93 o 4 2 2 2839.91 2716.46 115.59 o 5 2 2 387.43 356.93 11.07 o 6 2 2 402.30 413.92 15.52 o 7 2 2 689.23 683.47 37.58 o -7 3 2 22.85 23.12 12.51 o -6 3 2 39.38 33.98 11.78 o -5 3 2 6.05 11.02 10.86 o -4 3 2 163.44 162.49 9.55 o -3 3 2 101.84 99.87 23.85 o -2 3 2 115.80 112.83 10.05 o -1 3 2 56.55 88.05 16.89 o 0 3 2 1215.52 1253.38 23.92 o 1 3 2 73.41 79.67 11.74 o 2 3 2 7.02 2.71 13.75 o 3 3 2 23.41 17.45 11.20 o 4 3 2 105.41 87.78 11.72 o 5 3 2 26.29 35.61 10.06 o 6 3 2 68.32 64.38 14.54 o 7 3 2 0.00 15.76 13.61 o -7 4 2 101.67 87.30 17.10 o -6 4 2 497.02 543.14 14.89 o -5 4 2 579.29 575.49 13.69 o -4 4 2 191.88 184.42 15.54 o -3 4 2 2098.60 2040.12 63.38 o -2 4 2 1321.65 1310.53 24.04 o -1 4 2 1617.66 1579.55 29.07 o 0 4 2 2798.68 2894.04 99.19 o 1 4 2 87.05 78.70 10.98 o 2 4 2 943.58 945.40 37.23 o 3 4 2 331.36 324.95 12.04 o 4 4 2 455.28 420.93 34.83 o 5 4 2 1256.57 1296.03 23.61 o 6 4 2 83.73 85.59 13.70 o -6 5 2 113.43 110.58 16.83 o -5 5 2 98.39 102.00 13.32 o -4 5 2 64.08 59.95 17.18 o -3 5 2 92.54 101.37 10.77 o -2 5 2 311.26 319.63 16.46 o -1 5 2 135.86 134.18 13.52 o 0 5 2 486.80 466.21 15.63 o 1 5 2 80.98 76.08 13.20 o 2 5 2 41.26 38.12 9.89 o 3 5 2 157.17 162.93 14.28 o 4 5 2 227.79 216.47 20.04 o 5 5 2 63.38 70.60 13.20 o -4 6 2 333.39 324.19 16.80 o -3 6 2 12.99 0.73 14.57 o -2 6 2 575.97 559.11 19.10 o -1 6 2 124.39 132.15 14.86 o 0 6 2 54.46 48.54 14.53 o 1 6 2 1276.35 1211.01 27.04 o 2 6 2 0.43 -9.58 17.09 o 3 6 2 480.43 485.26 18.48 o 4 6 2 384.83 380.41 19.03 o -2 7 2 120.45 108.42 20.05 o -1 7 2 93.49 107.42 21.12 o 0 7 2 64.80 66.02 18.64 o 1 7 2 0.18 -14.25 21.66 o 2 7 2 106.99 86.23 19.38 o -8 1 3 365.67 384.07 20.25 o -7 1 3 167.91 153.28 12.25 o -6 1 3 2145.46 2133.70 49.80 o -5 1 3 1631.78 1579.68 21.95 o -4 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102.36 o 1 1 4 7366.92 7585.91 79.59 o 2 1 4 1061.57 1164.75 21.99 o 3 1 4 11.30 18.63 10.59 o 4 1 4 832.12 863.84 14.95 o 5 1 4 976.41 962.03 21.56 o 6 1 4 276.87 234.45 40.29 o 7 1 4 0.00 7.93 15.87 o 8 1 4 0.04 -14.11 17.87 o -8 2 4 214.71 212.62 15.99 o -7 2 4 618.82 646.92 16.16 o -6 2 4 490.61 492.71 13.68 o -5 2 4 1332.70 1295.02 17.28 o -4 2 4 1844.32 1815.79 27.75 o -3 2 4 1320.53 1330.63 17.58 o -2 2 4 6036.30 6008.62 61.90 o -1 2 4 3528.19 3553.81 62.07 o 0 2 4 4104.71 4090.16 62.71 o 1 2 4 5922.05 5908.03 64.90 o 2 2 4 1908.86 1967.15 50.99 o 3 2 4 2339.12 2142.50 44.26 o 4 2 4 1728.27 1725.03 24.44 o 5 2 4 559.20 580.07 13.11 o 6 2 4 1054.45 1080.77 20.92 o 7 2 4 75.94 74.49 16.94 o -7 3 4 9.56 -2.97 12.69 o -6 3 4 57.59 44.93 10.88 o -5 3 4 23.97 29.74 9.26 o -4 3 4 28.32 21.26 9.02 o -3 3 4 93.46 111.02 9.72 o -2 3 4 80.86 105.66 22.40 o -1 3 4 41.40 40.95 11.57 o 0 3 4 141.79 153.18 12.10 o 1 3 4 379.97 374.25 21.88 o 2 3 4 298.71 311.16 17.68 o 3 3 4 4.59 6.10 11.48 o 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