#------------------------------------------------------------------------------ #$Date: 2016-11-16 04:09:19 +0200 (Wed, 16 Nov 2016) $ #$Revision: 188495 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241950.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_2241950 _cell_angle_alpha 90.000 _cell_angle_beta 98.739 _cell_angle_gamma 90.000 _cell_length_a 7.8819 _cell_length_b 24.5497 _cell_length_c 7.3137 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file zs2366Isup2.hkl _cod_data_source_block I _shelx_title ' FPD8_14_002 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.47 _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 2 0 0 1712.00 1611.26 14.30 o 3 0 0 8567.11 8727.77 127.64 o 4 0 0 5613.42 5297.33 53.82 o 5 0 0 15568.84 15931.72 129.88 o 6 0 0 297.45 296.07 9.32 o 7 0 0 2512.45 2466.83 26.38 o 8 0 0 11.20 9.14 9.28 o 9 0 0 7486.51 7471.18 92.17 o 2 1 0 18.22 4.52 1.26 o 3 1 0 9553.46 9798.44 63.26 o 4 1 0 2370.27 2225.34 15.00 o 5 1 0 148.01 166.82 4.56 o 6 1 0 1446.82 1404.01 11.90 o 7 1 0 870.00 833.40 11.20 o 8 1 0 452.05 443.19 11.67 o 9 1 0 207.52 252.69 10.95 o 2 2 0 4967.89 4627.97 28.72 o 3 2 0 18.35 29.33 4.79 o 4 2 0 8313.34 8507.28 48.34 o 5 2 0 3989.49 3759.07 23.22 o 6 2 0 136.04 162.67 4.96 o 7 2 0 1575.41 1544.01 15.18 o 8 2 0 44.32 62.46 7.10 o 9 2 0 2889.31 2925.55 29.77 o 1 3 0 27357.59 29890.74 287.01 o 2 3 0 10798.90 10920.30 64.58 o 3 3 0 28360.76 28933.25 153.09 o 4 3 0 19091.39 20216.74 111.82 o 5 3 0 359.03 363.14 5.61 o 6 3 0 8949.37 8719.17 52.23 o 7 3 0 4287.56 4176.01 30.48 o 8 3 0 4845.23 4869.02 41.73 o 9 3 0 482.62 532.91 14.05 o 1 4 0 3939.52 4044.21 25.15 o 2 4 0 100.31 67.63 2.27 o 3 4 0 4.31 12.09 2.17 o 4 4 0 53.42 123.15 3.80 o 5 4 0 1276.04 1237.22 10.60 o 6 4 0 1.42 27.43 3.73 o 7 4 0 378.27 355.02 9.21 o 8 4 0 95.40 120.49 8.07 o 9 4 0 78.24 70.31 8.67 o 1 5 0 6304.75 6530.90 40.31 o 2 5 0 11008.16 10879.03 87.55 o 3 5 0 23294.83 23644.42 174.19 o 4 5 0 6920.12 6790.79 56.30 o 5 5 0 1610.85 1475.29 12.48 o 6 5 0 9369.09 9114.87 67.49 o 7 5 0 502.45 527.31 10.11 o 8 5 0 4052.14 4111.17 36.35 o 9 5 0 241.91 250.71 11.40 o 0 6 0 74936.65 86030.37 1471.81 o 1 6 0 871.47 844.58 8.29 o 2 6 0 4398.98 4449.53 30.88 o 3 6 0 792.77 760.18 7.01 o 4 6 0 11635.91 11611.67 66.85 o 5 6 0 15550.31 15788.69 93.59 o 6 6 0 1136.61 1149.21 11.38 o 7 6 0 1327.51 1314.54 14.16 o 8 6 0 3.62 19.17 6.91 o 9 6 0 3711.38 3814.21 38.07 o 1 7 0 741.45 860.50 8.98 o 2 7 0 40.66 61.07 2.45 o 3 7 0 3285.56 3282.84 22.15 o 4 7 0 937.31 874.12 8.13 o 5 7 0 2569.88 2498.51 17.21 o 6 7 0 4669.13 4516.56 29.09 o 7 7 0 51.04 42.86 5.80 o 8 7 0 1.60 0.54 7.37 o 9 7 0 21.69 89.31 9.59 o 0 8 0 100963.01 121941.20 1892.75 o 1 8 0 4.41 -1.52 1.52 o 2 8 0 2817.48 2344.39 16.75 o 3 8 0 4309.32 4027.08 28.04 o 4 8 0 9817.55 9834.62 59.33 o 5 8 0 6882.36 6821.34 48.55 o 6 8 0 2464.45 2315.62 17.28 o 7 8 0 2408.50 2446.48 20.69 o 8 8 0 114.60 119.56 8.47 o 9 8 0 6780.56 6887.58 60.15 o 1 9 0 18131.57 19771.87 111.31 o 2 9 0 450.72 547.37 6.08 o 3 9 0 9614.93 9837.46 61.64 o 4 9 0 1772.19 1766.39 13.20 o 5 9 0 172.06 169.70 4.92 o 6 9 0 5332.63 5203.23 33.03 o 7 9 0 1379.14 1383.53 14.96 o 8 9 0 2930.01 2967.01 29.40 o 0 10 0 17894.61 18835.19 236.34 o 1 10 0 55.51 83.79 2.86 o 2 10 0 11727.55 12367.14 73.05 o 3 10 0 715.03 613.83 6.85 o 4 10 0 1584.09 1590.08 12.38 o 5 10 0 432.27 391.64 6.57 o 6 10 0 60.27 81.69 5.55 o 7 10 0 4960.80 4851.32 36.59 o 8 10 0 52.87 74.26 8.14 o 1 11 0 9176.14 8786.68 59.08 o 2 11 0 3127.98 2959.46 24.94 o 3 11 0 20650.03 20705.71 132.23 o 4 11 0 3559.45 3399.97 23.66 o 5 11 0 1691.41 1608.66 12.86 o 6 11 0 7729.39 7655.54 48.45 o 7 11 0 475.55 514.59 11.20 o 8 11 0 3919.87 4057.17 37.19 o 0 12 0 1373.39 1156.61 15.97 o 1 12 0 103.84 91.49 3.74 o 2 12 0 44.76 42.58 3.02 o 3 12 0 18.57 30.69 4.22 o 4 12 0 2170.89 2190.09 17.60 o 5 12 0 7183.95 7192.49 47.00 o 6 12 0 2622.90 2488.58 20.40 o 7 12 0 1.45 10.18 5.97 o 8 12 0 409.79 432.47 14.87 o 1 13 0 3219.04 3288.66 21.84 o 2 13 0 4417.76 4075.34 26.15 o 3 13 0 10308.61 10200.00 63.78 o 4 13 0 2198.23 2185.24 17.79 o 5 13 0 5270.72 5128.82 35.01 o 6 13 0 7726.94 7554.66 53.86 o 7 13 0 38.69 48.19 7.34 o 8 13 0 1252.17 1268.32 20.78 o 0 14 0 14409.20 13763.23 136.27 o 1 14 0 590.43 627.84 7.75 o 2 14 0 7278.94 6991.30 42.97 o 3 14 0 4415.23 4371.92 29.44 o 4 14 0 4603.69 4500.45 32.29 o 5 14 0 6464.52 6398.18 46.69 o 6 14 0 1315.97 1297.60 15.18 o 7 14 0 2279.91 2249.58 23.09 o 8 14 0 203.18 208.12 10.85 o 1 15 0 12.98 24.82 3.29 o 2 15 0 921.66 909.21 8.65 o 3 15 0 279.47 267.55 6.14 o 4 15 0 439.87 405.89 7.95 o 5 15 0 236.85 233.51 7.70 o 6 15 0 64.66 77.72 6.72 o 7 15 0 574.48 568.10 14.57 o 8 15 0 416.07 427.91 14.43 o 0 16 0 14196.82 13853.22 137.88 o 1 16 0 39.84 58.28 4.02 o 2 16 0 13550.09 13195.61 83.09 o 3 16 0 5185.66 5200.43 34.76 o 4 16 0 1660.43 1663.26 22.52 o 5 16 0 4562.04 4415.65 33.06 o 6 16 0 1996.94 1934.74 20.59 o 7 16 0 2519.15 2508.10 25.15 o 1 17 0 5936.34 5921.44 39.88 o 2 17 0 1508.17 1374.41 14.43 o 3 17 0 5782.33 5586.31 39.10 o 4 17 0 9.32 17.55 4.92 o 5 17 0 254.26 229.14 8.56 o 6 17 0 4089.43 3959.22 39.72 o 7 17 0 202.38 227.92 9.08 o 0 18 0 448.24 440.19 11.95 o 1 18 0 424.53 438.06 7.95 o 2 18 0 1750.41 1689.40 14.67 o 3 18 0 598.04 616.09 9.39 o 4 18 0 251.27 229.53 7.58 o 5 18 0 30.84 20.72 6.44 o 6 18 0 7.05 20.80 7.63 o 7 18 0 830.80 817.97 14.90 o 1 19 0 17330.11 17560.13 123.34 o 2 19 0 4891.38 4713.57 34.80 o 3 19 0 6819.77 6888.90 47.54 o 4 19 0 1381.03 1285.86 14.83 o 5 19 0 675.91 712.22 13.31 o 6 19 0 5607.87 5642.32 42.55 o 7 19 0 127.04 136.47 8.88 o 0 20 0 204.54 228.90 11.05 o 1 20 0 1358.19 1511.36 16.18 o 2 20 0 387.06 377.17 10.69 o 3 20 0 1562.23 1557.49 16.53 o 4 20 0 1311.09 1175.08 14.57 o 5 20 0 1273.90 1251.49 16.47 o 6 20 0 1438.74 1297.04 18.97 o 1 21 0 2105.09 2085.31 20.51 o 2 21 0 37.09 51.71 5.98 o 3 21 0 2147.04 2209.53 22.50 o 4 21 0 896.07 846.93 13.92 o 5 21 0 1367.58 1309.64 18.74 o 6 21 0 1601.47 1668.42 25.89 o 0 22 0 3350.00 3432.08 57.76 o 1 22 0 685.45 684.63 16.20 o 2 22 0 8299.92 8275.92 60.77 o 3 22 0 7048.55 6881.11 54.78 o 4 22 0 1345.13 1234.43 18.17 o 5 22 0 2054.25 2114.78 24.30 o 6 22 0 1798.04 1874.51 22.58 o 1 23 0 280.16 257.60 9.11 o 2 23 0 273.40 356.52 11.49 o 3 23 0 359.62 415.67 13.20 o 4 23 0 385.90 351.59 12.39 o 5 23 0 150.51 161.95 10.70 o 0 24 0 2636.75 2578.54 38.38 o 1 24 0 204.60 189.80 8.68 o 2 24 0 4244.35 4273.28 37.96 o 3 24 0 1411.75 1454.69 18.89 o 4 24 0 847.76 856.20 16.51 o 5 24 0 2653.50 2762.56 31.54 o 1 25 0 4585.08 4552.59 42.27 o 2 25 0 1829.35 1860.30 23.30 o 3 25 0 3224.17 3270.35 31.32 o 4 25 0 9.72 12.81 8.21 o 5 25 0 285.53 323.12 13.09 o 0 26 0 48.01 64.70 11.61 o 1 26 0 901.92 953.21 16.70 o 2 26 0 89.73 121.61 9.13 o 3 26 0 328.17 331.52 12.24 o 4 26 0 325.44 394.39 13.31 o 1 27 0 4577.82 4730.46 44.42 o 2 27 0 676.61 715.11 17.10 o 3 27 0 1644.38 1716.80 23.53 o 0 28 0 1008.72 1032.79 25.99 o 1 28 0 1242.43 1380.02 22.08 o 2 28 0 1597.53 1639.15 24.22 o 3 28 0 2083.35 2183.88 31.43 o 1 29 0 935.18 1032.24 20.32 o -9 1 1 206.74 211.35 10.18 o -8 1 1 5636.89 5636.62 50.19 o -7 1 1 5613.38 5426.63 45.87 o -6 1 1 7793.08 7889.87 49.77 o -5 1 1 12212.10 12367.36 78.61 o -4 1 1 15389.66 15055.88 95.93 o -3 1 1 67.70 36.97 2.54 o -2 1 1 11910.12 11432.49 73.21 o -1 1 1 16475.36 17253.24 91.19 o 1 1 1 48193.66 56512.55 506.56 o 2 1 1 59.26 57.00 2.27 o 3 1 1 20662.04 22055.27 130.84 o 4 1 1 6168.95 5841.47 35.57 o 5 1 1 14611.37 14231.33 86.34 o 6 1 1 5096.88 5105.13 35.27 o 7 1 1 1167.70 1198.78 14.24 o 8 1 1 1210.40 1275.08 16.56 o 9 1 1 51.50 93.76 9.00 o -9 2 1 406.84 441.51 13.97 o -8 2 1 238.27 258.87 9.15 o -7 2 1 7456.84 7569.55 57.28 o -6 2 1 1722.68 1556.16 13.24 o -5 2 1 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4242.22 4262.78 30.03 o 5 7 1 13727.38 13815.86 87.31 o 6 7 1 3307.21 3282.45 23.53 o 7 7 1 3420.31 3314.19 27.18 o 8 7 1 1680.56 1648.95 20.31 o -9 8 1 0.47 -8.85 8.85 o -8 8 1 196.66 200.86 9.30 o -7 8 1 1642.80 1606.88 16.81 o -6 8 1 63.44 67.18 4.65 o -5 8 1 297.56 301.65 5.88 o -4 8 1 75.82 71.97 3.63 o -3 8 1 5635.30 5652.34 38.43 o -2 8 1 1281.32 1151.60 9.11 o -1 8 1 1763.30 1750.04 12.09 o 0 8 1 1416.06 1267.00 8.54 o 1 8 1 1232.98 1170.11 9.09 o 2 8 1 6650.32 6675.46 45.71 o 3 8 1 3534.98 3440.01 24.48 o 4 8 1 2150.91 2153.87 16.27 o 5 8 1 509.43 550.32 8.77 o 6 8 1 201.94 218.12 6.21 o 7 8 1 1134.63 1131.13 13.83 o 8 8 1 336.83 377.03 11.77 o -9 9 1 568.34 579.82 16.12 o -8 9 1 3547.97 3541.58 33.34 o -7 9 1 1319.25 1306.29 15.36 o -6 9 1 3020.48 2867.26 21.13 o -5 9 1 1161.58 1183.82 11.63 o -4 9 1 13320.17 13220.04 86.63 o -3 9 1 806.26 778.14 8.27 o -2 9 1 9884.31 10182.89 63.61 o -1 9 1 18582.20 18775.38 102.63 o 0 9 1 872.04 848.66 6.69 o 1 9 1 16543.98 16241.64 99.69 o 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34.47 3.38 o 2 11 1 765.50 785.36 8.21 o 3 11 1 6080.44 5984.62 40.32 o 4 11 1 1244.19 1217.23 11.60 o 5 11 1 496.34 466.65 8.19 o 6 11 1 152.78 149.40 6.79 o 7 11 1 919.86 971.65 15.13 o 8 11 1 313.12 350.46 13.36 o -8 12 1 2.81 3.26 7.90 o -7 12 1 4335.66 4410.90 34.51 o -6 12 1 50.32 46.71 5.80 o -5 12 1 7118.38 7045.18 49.11 o -4 12 1 2554.96 2337.48 18.26 o -3 12 1 8402.98 8636.61 55.06 o -2 12 1 11425.40 11180.95 64.99 o -1 12 1 10635.72 10338.66 60.01 o 0 12 1 13615.26 13034.86 78.20 o 1 12 1 24.58 32.30 2.67 o 2 12 1 8156.03 7728.40 46.90 o 3 12 1 822.61 815.84 9.48 o 4 12 1 12879.84 12715.01 79.19 o 5 12 1 582.29 538.91 9.49 o 6 12 1 2212.55 2195.94 20.14 o 7 12 1 4742.62 4824.23 36.91 o 8 12 1 822.59 849.72 18.89 o -8 13 1 471.21 449.79 14.06 o -7 13 1 1134.17 1192.29 15.43 o -6 13 1 2722.63 2714.93 23.32 o -5 13 1 559.41 526.50 10.95 o -4 13 1 9511.71 9209.22 62.30 o -3 13 1 2882.62 2886.52 20.80 o -2 13 1 5572.39 5363.34 32.67 o -1 13 1 7521.62 7632.90 68.55 o 0 13 1 2.40 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