#------------------------------------------------------------------------------ #$Date: 2017-01-13 03:47:46 +0200 (Fri, 13 Jan 2017) $ #$Revision: 190454 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020705.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_2020705 _cell_angle_alpha 90.000 _cell_angle_beta 104.162 _cell_angle_gamma 90.000 _cell_length_a 9.4371 _cell_length_b 18.9091 _cell_length_c 14.4981 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file eg3213Isup2.hkl _cod_data_source_block I _shelx_title ' ZS65 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.52 _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 2 0 0 114681.01 115969.21 907.07 o 4 0 0 12847.65 12050.20 176.54 o 6 0 0 24639.83 24942.98 323.32 o 8 0 0 5318.95 5118.84 241.26 o 10 0 0 4055.36 4251.05 259.96 o 1 1 0 2483.47 1873.98 50.50 o 3 1 0 449.98 649.78 32.89 o 5 1 0 795.91 644.05 49.93 o 7 1 0 1273.96 1322.66 85.18 o 9 1 0 11.24 -19.49 56.19 o 11 1 0 117.42 194.57 79.22 o 0 2 0 63928.84 62897.94 521.80 o 2 2 0 65225.03 69875.38 466.37 o 4 2 0 36797.92 37751.90 288.09 o 6 2 0 17213.69 17528.59 247.03 o 8 2 0 2887.42 2866.46 151.34 o 10 2 0 4121.40 4295.63 183.76 o 1 3 0 23640.20 24913.25 192.16 o 3 3 0 7917.18 9191.03 146.81 o 5 3 0 247.38 366.11 42.53 o 7 3 0 2997.63 2754.20 203.37 o 9 3 0 880.68 871.29 95.71 o 0 4 0 10704.59 11103.60 168.32 o 2 4 0 11672.02 13087.44 127.75 o 4 4 0 18623.58 18913.94 273.80 o 6 4 0 13810.62 14351.40 203.85 o 8 4 0 3287.87 3317.23 119.83 o 10 4 0 1330.66 1370.63 111.59 o 1 5 0 10173.73 11171.44 168.51 o 3 5 0 20750.65 22229.07 199.36 o 5 5 0 3088.55 3332.01 184.88 o 7 5 0 976.55 1100.94 81.31 o 9 5 0 330.53 328.26 105.57 o 0 6 0 784.41 749.97 63.59 o 2 6 0 446.56 394.79 24.18 o 4 6 0 92.08 59.80 44.09 o 6 6 0 6158.59 5946.30 257.24 o 8 6 0 1181.65 1252.02 89.27 o 10 6 0 504.37 512.28 126.48 o 1 7 0 751.12 759.94 41.27 o 3 7 0 25208.11 25810.67 175.70 o 5 7 0 912.02 815.03 61.24 o 7 7 0 77.55 173.95 49.93 o 9 7 0 4066.27 3966.23 329.16 o 0 8 0 104.65 125.31 39.27 o 2 8 0 4058.52 4270.98 68.19 o 4 8 0 3716.32 3478.51 93.43 o 6 8 0 266.75 359.03 53.54 o 8 8 0 93.68 29.97 77.13 o 10 8 0 138.24 94.02 63.80 o 1 9 0 12775.16 12128.14 129.84 o 3 9 0 8188.22 7734.34 97.07 o 5 9 0 7875.20 7521.13 146.97 o 7 9 0 8016.98 8120.32 212.69 o 9 9 0 3573.32 3502.56 133.48 o 0 10 0 83.77 110.34 48.63 o 2 10 0 8.51 -3.25 18.45 o 4 10 0 1750.57 1639.62 80.56 o 6 10 0 175.69 185.61 48.72 o 8 10 0 95.05 95.25 50.90 o 1 11 0 6691.81 6297.02 102.13 o 3 11 0 20668.73 20037.96 178.73 o 5 11 0 18066.34 17614.30 281.15 o 7 11 0 5237.68 5539.78 151.03 o 9 11 0 2274.94 2309.20 134.32 o 0 12 0 19.86 74.81 50.50 o 2 12 0 138.29 171.25 30.65 o 4 12 0 145.74 267.94 48.29 o 6 12 0 114.87 133.86 44.98 o 8 12 0 213.01 133.66 53.90 o 1 13 0 6972.76 6838.12 134.13 o 3 13 0 9154.65 9196.51 131.19 o 5 13 0 1432.39 1509.00 92.01 o 7 13 0 1846.02 1832.32 110.26 o 9 13 0 1691.12 1943.11 125.09 o 0 14 0 3066.31 2960.59 164.58 o 2 14 0 355.90 409.25 42.90 o 4 14 0 2232.58 2382.47 111.14 o 6 14 0 3028.26 3011.87 148.74 o 8 14 0 14.14 44.86 47.78 o 1 15 0 7157.92 7060.62 123.37 o 3 15 0 383.29 407.95 55.08 o 5 15 0 381.42 300.18 54.90 o 7 15 0 1448.96 1651.55 110.06 o 0 16 0 3964.23 4252.92 205.73 o 2 16 0 1147.82 1100.14 64.56 o 4 16 0 1325.08 1417.76 100.92 o 6 16 0 1115.89 1066.08 88.60 o 1 17 0 1484.08 1479.71 102.04 o 3 17 0 3395.75 3340.80 118.60 o 5 17 0 796.93 757.69 75.90 o 7 17 0 706.53 713.85 169.26 o 0 18 0 2690.45 2661.45 124.84 o 2 18 0 451.49 495.82 61.08 o 4 18 0 540.03 597.07 69.49 o 6 18 0 518.71 402.10 87.88 o 1 19 0 588.09 630.70 89.62 o 3 19 0 431.83 450.58 62.80 o 5 19 0 122.92 26.41 63.88 o 0 20 0 2980.15 2784.28 181.94 o 2 20 0 1683.94 1703.56 125.14 o 4 20 0 1236.36 1209.19 122.80 o 1 21 0 309.97 245.17 47.79 o 3 21 0 7.70 21.91 53.86 o 0 22 0 1812.49 1951.91 111.85 o 2 22 0 2064.06 2135.01 169.90 o -11 1 1 452.22 381.07 95.38 o -9 1 1 1136.63 1183.56 115.95 o -7 1 1 125.84 166.09 45.68 o -5 1 1 1812.98 1832.14 57.45 o -3 1 1 1371.13 1612.38 50.15 o -1 1 1 1755.72 2096.44 68.75 o 1 1 1 6941.27 7406.56 68.28 o 3 1 1 246.07 200.49 39.76 o 5 1 1 1745.85 1973.13 76.65 o 7 1 1 795.52 816.12 89.08 o 9 1 1 16.89 -27.79 56.68 o -10 2 1 3.70 -81.33 54.22 o -8 2 1 16.10 -44.22 55.83 o -6 2 1 2548.79 2567.24 86.83 o -4 2 1 10909.61 11276.37 140.64 o -2 2 1 58.88 68.72 15.56 o 0 2 1 3197.68 3741.91 43.73 o 2 2 1 40859.29 45268.41 540.60 o 4 2 1 886.68 942.82 53.62 o 6 2 1 35.79 61.45 37.36 o 8 2 1 934.87 922.05 96.51 o 10 2 1 42.05 97.16 143.07 o -11 3 1 17.75 -85.13 57.95 o -9 3 1 722.13 746.94 76.48 o -7 3 1 1577.28 1494.54 86.96 o -5 3 1 2755.87 2782.30 96.24 o -3 3 1 11032.84 10787.18 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7.83 1.55 36.43 o 7 9 1 1377.64 1389.18 94.14 o 9 9 1 528.54 647.47 92.04 o -10 10 1 20.92 49.86 49.42 o -8 10 1 20.52 77.40 45.03 o -6 10 1 1235.39 1216.72 82.12 o -4 10 1 1529.34 1667.00 81.97 o -2 10 1 328.87 494.08 35.72 o 0 10 1 991.81 985.13 113.15 o 2 10 1 8.14 -3.65 24.65 o 4 10 1 332.15 332.16 47.26 o 6 10 1 212.90 256.80 52.71 o 8 10 1 94.12 60.14 48.01 o -9 11 1 27.84 5.68 70.51 o -7 11 1 286.94 406.91 59.64 o -5 11 1 793.45 744.47 65.35 o -3 11 1 4152.53 4135.03 93.13 o -1 11 1 17.98 -0.11 24.79 o 1 11 1 2525.61 2857.88 81.34 o 3 11 1 565.50 491.69 35.76 o 5 11 1 899.86 859.03 71.50 o 7 11 1 17.29 51.87 43.49 o 9 11 1 203.26 152.81 57.34 o -8 12 1 36.52 -27.42 54.07 o -6 12 1 741.40 687.76 68.21 o -4 12 1 726.63 814.52 96.33 o -2 12 1 159.24 185.92 36.71 o 0 12 1 1413.71 1576.32 88.38 o 2 12 1 883.84 990.95 51.79 o 4 12 1 902.91 938.30 77.72 o 6 12 1 73.94 9.74 55.63 o 8 12 1 95.53 169.18 56.36 o -9 13 1 28.00 2.44 80.42 o -7 13 1 184.76 257.56 56.39 o -5 13 1 1603.69 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2 356.52 358.58 50.97 o -5 3 2 562.30 673.31 38.98 o -3 3 2 4792.22 5070.09 102.88 o -1 3 2 6610.68 8007.96 53.36 o 1 3 2 1648.59 2505.67 39.23 o 3 3 2 1064.32 1199.38 50.88 o 5 3 2 53.27 79.82 19.64 o 7 3 2 4060.80 3957.08 123.09 o 9 3 2 139.16 158.48 67.29 o -10 4 2 447.65 407.98 68.31 o -8 4 2 104.98 114.10 45.91 o -6 4 2 4859.77 4472.30 85.85 o -4 4 2 18070.85 18705.38 150.54 o -2 4 2 103258.55 108646.39 660.99 o 0 4 2 52463.05 54134.89 499.63 o 2 4 2 2287.75 2152.58 55.76 o 4 4 2 9165.94 8570.83 134.60 o 6 4 2 4036.86 3742.03 112.63 o 8 4 2 2115.79 2083.69 113.92 o 10 4 2 1975.75 2133.37 156.61 o -11 5 2 361.10 437.36 96.92 o -9 5 2 5377.15 5284.98 150.38 o -7 5 2 2941.91 3009.85 104.76 o -5 5 2 1230.37 1221.51 49.37 o -3 5 2 25331.63 27689.22 183.27 o -1 5 2 38.91 84.79 18.29 o 1 5 2 11315.08 11824.15 103.59 o 3 5 2 22699.80 25000.72 223.76 o 5 5 2 744.28 712.19 70.00 o 7 5 2 317.52 354.38 57.50 o 9 5 2 1226.24 1240.37 121.58 o -10 6 2 1079.18 1080.34 95.55 o -8 6 2 16.05 2.02 46.76 o -6 6 2 665.55 734.34 44.70 o -4 6 2 10599.13 10704.94 114.43 o -2 6 2 5757.69 5363.84 76.00 o 0 6 2 6416.21 6653.24 76.90 o 2 6 2 5275.82 5883.47 108.81 o 4 6 2 3624.99 3604.13 101.43 o 6 6 2 4349.47 4053.03 117.93 o 8 6 2 2064.37 1880.46 109.56 o 10 6 2 688.00 744.13 103.50 o -9 7 2 3822.49 3819.80 147.86 o -7 7 2 4680.16 4635.07 127.19 o -5 7 2 11188.43 10869.70 147.09 o -3 7 2 12566.92 12276.37 118.44 o -1 7 2 6914.82 6917.30 128.88 o 1 7 2 11975.95 12630.30 136.36 o 3 7 2 19949.45 20797.22 261.69 o 5 7 2 2114.62 2219.87 150.30 o 7 7 2 1370.17 1433.11 105.23 o 9 7 2 1201.12 1276.04 101.42 o -10 8 2 886.31 887.26 88.74 o -8 8 2 610.57 548.86 147.88 o -6 8 2 2465.49 2607.03 115.03 o -4 8 2 3736.72 3881.06 134.16 o -2 8 2 7919.77 8108.44 88.41 o 0 8 2 217.98 280.33 38.06 o 2 8 2 7223.38 7296.39 115.85 o 4 8 2 1809.47 1987.65 80.02 o 6 8 2 269.89 194.92 58.73 o 8 8 2 217.98 220.25 57.64 o -9 9 2 4029.00 4191.19 275.52 o -7 9 2 1529.86 1397.29 88.91 o -5 9 2 7878.04 8039.42 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