#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:40:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/00/2020021.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2020021 _cell_angle_alpha 90.000 _cell_angle_beta 91.749 _cell_angle_gamma 90.000 _cell_length_a 7.8881 _cell_length_b 14.0296 _cell_length_c 20.8100 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file uk3114Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2011ncs0307a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.55 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 0 948.98 611.79 123.04 o 4 0 0 1139.04 1104.47 63.50 o 6 0 0 68.25 42.07 36.95 o 8 0 0 1.26 -153.32 200.32 o 10 0 0 183.83 178.50 127.26 o 2 1 0 1093.07 1014.09 41.62 o 3 1 0 594.00 501.97 29.56 o 4 1 0 59.24 49.50 14.24 o 5 1 0 102.64 110.85 10.90 o 6 1 0 18.30 33.84 11.40 o 7 1 0 454.85 503.62 49.44 o 8 1 0 0.01 -2.52 29.36 o 9 1 0 0.22 64.13 72.68 o 10 1 0 12.42 81.02 54.06 o 1 2 0 300.48 356.97 15.26 o 2 2 0 394.62 331.11 26.35 o 3 2 0 0.03 -4.24 19.72 o 4 2 0 148.68 149.56 20.31 o 5 2 0 4513.45 4859.47 182.11 o 6 2 0 227.70 207.10 21.45 o 7 2 0 151.53 184.56 33.70 o 8 2 0 25.43 25.69 22.09 o 9 2 0 2.85 42.01 43.16 o 10 2 0 0.04 -56.97 56.97 o 1 3 0 704.21 717.41 27.02 o 2 3 0 1023.99 947.67 38.56 o 3 3 0 813.82 787.23 32.62 o 4 3 0 596.31 508.40 34.36 o 5 3 0 30.59 35.92 19.25 o 6 3 0 1.78 -0.62 16.00 o 7 3 0 128.66 188.65 55.11 o 8 3 0 781.41 832.74 57.79 o 9 3 0 56.66 59.59 43.13 o 10 3 0 5.92 35.75 38.55 o 0 4 0 20746.45 21912.38 839.86 o 1 4 0 5105.84 5232.80 104.98 o 2 4 0 2.21 6.59 9.56 o 3 4 0 3.47 2.28 11.66 o 4 4 0 0.03 -5.37 18.66 o 5 4 0 10.31 2.73 18.47 o 6 4 0 60.76 47.43 18.80 o 7 4 0 0.56 -9.54 25.07 o 8 4 0 42.24 36.46 25.72 o 9 4 0 12.37 -30.43 41.50 o 1 5 0 2566.64 2170.60 45.04 o 2 5 0 55.37 51.83 9.88 o 3 5 0 11.02 2.62 12.15 o 4 5 0 216.00 236.04 24.71 o 5 5 0 2.73 4.44 16.65 o 6 5 0 355.83 308.21 71.97 o 7 5 0 96.57 102.99 31.95 o 8 5 0 581.77 736.37 53.86 o 9 5 0 7.09 2.21 21.66 o 0 6 0 128.75 173.68 23.77 o 1 6 0 3240.34 3410.88 69.56 o 2 6 0 287.65 286.88 17.63 o 3 6 0 206.23 166.93 19.41 o 4 6 0 1.00 -19.99 19.99 o 5 6 0 106.33 112.06 25.48 o 6 6 0 494.84 484.34 59.30 o 7 6 0 117.18 138.20 33.70 o 8 6 0 0.37 -7.75 22.25 o 9 6 0 21.21 35.65 24.59 o 1 7 0 36.10 74.54 18.63 o 2 7 0 4920.95 5571.04 150.84 o 3 7 0 1830.45 1941.23 59.65 o 4 7 0 117.58 82.24 16.30 o 5 7 0 70.16 72.98 27.59 o 6 7 0 38.05 45.59 29.27 o 7 7 0 60.50 154.60 45.22 o 8 7 0 71.94 50.20 28.99 o 9 7 0 50.10 51.35 27.95 o 0 8 0 717.93 818.54 49.86 o 1 8 0 10.56 33.52 14.29 o 2 8 0 1371.39 1328.34 42.88 o 3 8 0 3.50 0.67 10.57 o 4 8 0 627.77 583.95 33.50 o 5 8 0 1.15 5.06 25.12 o 6 8 0 429.96 429.48 41.81 o 7 8 0 133.66 168.32 34.09 o 8 8 0 2.92 -4.96 29.68 o 9 8 0 139.70 84.65 66.47 o 1 9 0 43.38 48.37 18.40 o 2 9 0 512.20 620.13 26.37 o 3 9 0 114.19 104.78 16.72 o 4 9 0 274.81 248.10 27.58 o 5 9 0 92.31 88.58 31.09 o 6 9 0 1132.25 1200.96 77.94 o 7 9 0 1019.27 908.15 136.59 o 8 9 0 0.05 5.52 53.55 o 0 10 0 679.91 768.51 52.56 o 1 10 0 58.65 80.45 20.69 o 2 10 0 6.31 10.32 16.90 o 3 10 0 50.75 29.93 16.39 o 4 10 0 7.96 27.10 24.55 o 5 10 0 10.97 -3.72 26.66 o 6 10 0 876.77 916.94 134.33 o 7 10 0 0.00 11.98 35.31 o 8 10 0 75.46 85.58 40.87 o 1 11 0 29.18 14.98 17.78 o 2 11 0 352.18 416.23 30.66 o 3 11 0 156.29 225.93 25.34 o 4 11 0 128.47 122.57 33.29 o 5 11 0 402.50 374.20 88.86 o 6 11 0 1037.76 1073.00 70.87 o 7 11 0 253.27 78.56 72.66 o 8 11 0 171.00 96.62 57.15 o 0 12 0 227.47 257.89 40.83 o 1 12 0 177.99 140.52 23.19 o 2 12 0 7.36 13.23 19.96 o 3 12 0 369.53 395.47 42.32 o 4 12 0 234.72 280.26 51.66 o 5 12 0 59.65 30.17 38.56 o 6 12 0 44.99 27.81 29.36 o 7 12 0 15.34 70.53 60.59 o 1 13 0 190.51 136.57 25.78 o 2 13 0 106.20 86.29 22.83 o 3 13 0 34.52 25.23 20.00 o 4 13 0 21.22 -0.52 21.43 o 5 13 0 59.26 19.16 35.12 o 6 13 0 1.75 -14.14 54.79 o 7 13 0 14.25 142.38 67.75 o 0 14 0 226.14 151.16 32.13 o 1 14 0 20.73 26.58 21.74 o 2 14 0 1.96 19.22 19.87 o 3 14 0 112.91 93.13 21.97 o 4 14 0 106.89 88.62 23.42 o 5 14 0 101.01 106.86 38.49 o 6 14 0 29.89 41.63 41.05 o 1 15 0 179.35 171.54 25.01 o 2 15 0 28.78 60.50 34.55 o 3 15 0 3.54 7.60 18.28 o 4 15 0 31.48 23.42 29.36 o 5 15 0 93.18 123.33 46.15 o 0 16 0 243.10 320.70 59.60 o 1 16 0 1.95 5.42 29.18 o 2 16 0 9.49 97.21 39.49 o 3 16 0 1.31 21.75 29.67 o 4 16 0 192.65 318.06 45.53 o 1 17 0 3.33 63.79 27.80 o 2 17 0 5.54 -26.44 31.57 o 3 17 0 423.80 395.20 56.27 o 0 18 0 160.90 151.26 57.15 o 1 18 0 8.65 -16.64 22.24 o -9 0 1 0.46 20.24 51.21 o -7 0 1 128.99 66.11 24.63 o -5 0 1 200.67 187.25 24.83 o -3 0 1 2475.22 2627.20 137.88 o 3 0 1 6560.43 5590.75 201.80 o 5 0 1 145.51 137.73 20.38 o 7 0 1 1552.74 1546.70 135.75 o 9 0 1 14.62 11.09 57.68 o -10 1 1 9.03 -12.90 35.36 o -9 1 1 6.43 45.19 42.06 o -8 1 1 1.66 25.19 39.16 o -7 1 1 315.79 272.73 34.72 o -6 1 1 13.69 3.20 11.36 o -5 1 1 48.58 71.23 17.89 o -4 1 1 170.59 126.93 16.71 o -3 1 1 247.48 230.22 20.11 o -2 1 1 1283.00 1014.56 40.52 o -1 1 1 3098.45 2912.06 59.28 o 1 1 1 162.78 129.21 14.67 o 2 1 1 645.72 563.37 32.29 o 3 1 1 4376.33 4270.96 94.55 o 4 1 1 1529.18 1620.10 51.89 o 5 1 1 983.20 1010.45 35.56 o 6 1 1 124.44 94.44 17.65 o 7 1 1 3.70 -4.96 24.86 o 8 1 1 5.93 50.43 43.53 o 9 1 1 16.78 37.76 68.33 o 10 1 1 8.05 130.32 49.97 o -10 2 1 18.51 1.39 41.95 o -9 2 1 89.99 91.96 78.26 o -8 2 1 248.71 217.45 29.63 o -7 2 1 37.07 33.30 27.43 o -6 2 1 0.57 1.09 7.80 o -5 2 1 50.81 51.39 10.83 o -4 2 1 1440.08 1431.97 59.46 o -3 2 1 1000.40 962.15 37.08 o -2 2 1 609.15 575.74 28.93 o -1 2 1 37.61 40.56 14.73 o 0 2 1 10.24 8.34 8.46 o 1 2 1 3286.30 3307.61 59.92 o 2 2 1 15451.57 15341.85 427.47 o 3 2 1 893.98 794.16 33.90 o 4 2 1 2.75 6.73 16.24 o 5 2 1 261.45 230.17 15.47 o 6 2 1 572.07 553.79 27.81 o 7 2 1 89.16 65.07 28.85 o 8 2 1 6.37 12.28 20.09 o 9 2 1 0.30 49.16 40.03 o 10 2 1 0.20 53.27 41.43 o -10 3 1 0.24 0.79 47.00 o -9 3 1 1.76 -52.27 52.27 o -8 3 1 40.69 22.29 25.20 o -7 3 1 88.43 73.81 30.00 o -6 3 1 9.44 31.56 18.28 o -5 3 1 11.01 26.67 17.94 o -4 3 1 34.45 16.69 15.06 o -3 3 1 33.06 27.25 8.00 o -2 3 1 549.77 497.32 22.42 o -1 3 1 383.96 420.70 19.96 o 0 3 1 77.39 134.56 15.44 o 1 3 1 905.92 797.56 27.83 o 2 3 1 11.18 6.75 9.14 o 3 3 1 50.11 71.50 17.58 o 4 3 1 912.57 1054.44 43.61 o 5 3 1 406.56 392.60 44.61 o 6 3 1 158.94 185.12 35.39 o 7 3 1 87.74 67.02 25.72 o 8 3 1 151.15 157.97 37.85 o 9 3 1 38.17 73.07 53.29 o 10 3 1 2.36 18.88 38.82 o -9 4 1 19.75 22.17 51.29 o -8 4 1 61.80 84.83 27.82 o -7 4 1 2.48 4.91 23.45 o -6 4 1 44.91 86.61 21.17 o -5 4 1 94.77 102.77 22.45 o -4 4 1 4037.55 3857.50 200.98 o -3 4 1 2342.93 2363.86 67.96 o -2 4 1 465.75 465.86 17.65 o -1 4 1 189.24 223.54 17.48 o 0 4 1 331.24 325.18 20.19 o 1 4 1 792.21 785.23 24.35 o 2 4 1 4345.64 4545.33 77.93 o 3 4 1 732.72 642.41 24.93 o 4 4 1 1.87 11.57 20.51 o 5 4 1 165.29 192.48 29.45 o 6 4 1 323.48 378.24 39.07 o 7 4 1 2005.42 2471.61 108.32 o 8 4 1 97.01 72.98 27.92 o 9 4 1 28.49 70.40 58.76 o -9 5 1 0.23 43.85 24.92 o -8 5 1 2.24 -0.35 26.89 o -7 5 1 62.10 68.94 29.06 o -6 5 1 626.96 653.32 68.72 o -5 5 1 361.13 363.01 49.52 o -4 5 1 879.35 873.29 50.59 o -3 5 1 14.49 5.85 13.12 o -2 5 1 9.44 15.23 9.34 o -1 5 1 891.77 931.43 28.86 o 0 5 1 4971.15 5178.89 107.76 o 1 5 1 2655.24 2736.54 58.19 o 2 5 1 155.05 131.22 13.03 o 3 5 1 2476.18 2346.30 55.19 o 4 5 1 448.88 497.84 31.11 o 5 5 1 1383.19 1512.11 72.55 o 6 5 1 35.70 68.58 29.63 o 7 5 1 179.32 186.88 36.91 o 8 5 1 151.82 208.05 41.38 o 9 5 1 28.20 79.65 31.44 o -9 6 1 15.07 29.76 24.94 o -8 6 1 106.49 120.66 31.20 o -7 6 1 53.77 62.81 28.64 o -6 6 1 40.49 24.65 27.36 o -5 6 1 2.33 -23.03 23.50 o -4 6 1 1004.60 977.42 38.18 o -3 6 1 1726.34 1756.03 52.60 o -2 6 1 642.58 710.47 25.97 o -1 6 1 185.57 195.08 16.99 o 0 6 1 4981.85 5269.11 111.31 o 1 6 1 3996.09 4012.99 78.78 o 2 6 1 3141.25 3451.55 76.96 o 3 6 1 221.47 161.20 14.83 o 4 6 1 103.12 102.53 23.63 o 5 6 1 517.78 491.94 40.78 o 6 6 1 63.80 62.04 31.99 o 7 6 1 203.60 204.81 35.35 o 8 6 1 0.01 -4.38 24.13 o 9 6 1 0.28 17.91 27.80 o -9 7 1 28.27 12.41 24.69 o -8 7 1 83.49 77.87 29.64 o -7 7 1 627.24 748.70 56.87 o -6 7 1 55.36 75.28 29.47 o -5 7 1 269.61 251.98 36.20 o -4 7 1 88.90 66.52 15.27 o -3 7 1 1.35 7.91 13.67 o -2 7 1 0.02 8.51 10.92 o -1 7 1 930.93 1172.53 44.51 o 0 7 1 2309.51 2340.11 54.00 o 1 7 1 2320.24 2397.02 59.81 o 2 7 1 512.74 500.90 23.64 o 3 7 1 9.19 36.72 14.05 o 4 7 1 271.29 352.16 24.30 o 5 7 1 108.94 79.41 23.51 o 6 7 1 11.95 24.48 27.04 o 7 7 1 94.66 131.14 38.44 o 8 7 1 15.84 17.25 26.46 o 9 7 1 5.03 -8.14 23.03 o -9 8 1 6.44 78.59 55.65 o -8 8 1 138.64 100.98 39.11 o -7 8 1 21.40 -5.08 35.60 o -6 8 1 41.10 62.86 27.29 o -5 8 1 51.29 67.34 24.68 o -4 8 1 85.95 73.37 16.14 o -3 8 1 492.68 474.18 27.95 o -2 8 1 336.11 374.48 21.80 o -1 8 1 66.54 86.79 18.05 o 0 8 1 384.63 459.92 31.64 o 1 8 1 601.46 680.69 30.03 o 2 8 1 0.12 1.92 12.19 o 3 8 1 473.80 448.29 23.87 o 4 8 1 0.22 -3.32 16.42 o 5 8 1 1.02 -3.08 17.84 o 6 8 1 688.46 800.51 55.20 o 7 8 1 3.85 59.12 30.15 o 8 8 1 119.51 84.76 29.00 o 9 8 1 65.85 50.15 52.51 o -8 9 1 46.22 68.80 25.12 o -7 9 1 46.98 28.48 72.27 o -6 9 1 26.18 -4.77 64.42 o -5 9 1 698.63 626.37 52.98 o -4 9 1 49.49 41.88 17.53 o -3 9 1 0.07 -5.39 17.79 o -2 9 1 1018.51 1021.88 51.59 o -1 9 1 374.13 426.18 27.95 o 0 9 1 445.00 474.46 28.43 o 1 9 1 338.46 308.66 24.93 o 2 9 1 9.19 17.43 15.07 o 3 9 1 6.66 -8.43 14.26 o 4 9 1 16.66 17.03 17.96 o 5 9 1 191.13 178.50 36.01 o 6 9 1 198.10 209.40 69.72 o 7 9 1 141.85 243.98 106.16 o 8 9 1 75.22 161.53 87.83 o -8 10 1 61.05 -3.93 70.90 o -7 10 1 3.44 -60.10 82.88 o -6 10 1 0.10 30.05 67.36 o -5 10 1 26.46 55.93 35.36 o -4 10 1 7.50 23.73 24.13 o -3 10 1 562.66 545.37 30.71 o -2 10 1 67.93 65.97 20.55 o -1 10 1 15.42 7.47 16.98 o 0 10 1 108.49 117.14 22.63 o 1 10 1 454.09 487.11 29.84 o 2 10 1 131.93 126.04 20.47 o 3 10 1 45.53 56.98 15.94 o 4 10 1 4.66 11.25 30.38 o 5 10 1 50.26 34.70 30.02 o 6 10 1 777.05 984.63 79.32 o 7 10 1 43.06 45.50 38.75 o 8 10 1 0.58 84.27 85.33 o -8 11 1 67.38 104.48 75.22 o -7 11 1 99.39 107.23 74.04 o -6 11 1 550.79 650.96 167.13 o -5 11 1 1072.64 1028.75 76.39 o -4 11 1 510.47 517.26 66.60 o -3 11 1 152.27 134.83 27.92 o -2 11 1 832.88 834.20 40.73 o -1 11 1 1.43 -3.71 17.02 o 0 11 1 74.19 111.69 21.02 o 1 11 1 57.83 40.97 19.90 o 2 11 1 222.49 166.25 23.61 o 3 11 1 0.69 -20.34 20.34 o 4 11 1 176.72 198.09 37.19 o 5 11 1 46.72 58.32 32.34 o 6 11 1 67.70 150.57 80.72 o 7 11 1 118.83 137.01 34.91 o 8 11 1 0.12 -61.65 91.62 o -7 12 1 11.91 46.59 51.06 o -6 12 1 4.16 15.71 58.52 o -5 12 1 12.08 -14.69 61.57 o -4 12 1 76.41 67.45 32.59 o -3 12 1 134.59 161.74 23.83 o -2 12 1 852.83 813.58 38.71 o -1 12 1 224.20 188.77 26.23 o 0 12 1 5.87 1.28 18.94 o 1 12 1 30.67 23.21 19.18 o 2 12 1 6.94 4.48 22.74 o 3 12 1 198.13 195.05 24.98 o 4 12 1 22.87 14.70 29.71 o 5 12 1 348.89 263.55 85.63 o 6 12 1 119.72 196.48 45.14 o 7 12 1 56.36 105.26 67.75 o -7 13 1 105.36 112.14 70.11 o -6 13 1 2.76 -43.01 43.01 o -5 13 1 9.00 3.53 26.96 o -4 13 1 178.06 137.59 32.94 o -3 13 1 187.97 182.61 33.99 o -2 13 1 404.91 385.13 29.74 o -1 13 1 186.01 228.03 28.33 o 0 13 1 14.97 -2.03 20.30 o 1 13 1 14.73 6.93 19.62 o 2 13 1 0.60 14.27 20.45 o 3 13 1 160.07 239.10 26.40 o 4 13 1 312.87 293.24 38.36 o 5 13 1 0.06 -8.04 26.50 o 6 13 1 44.52 52.83 38.73 o 7 13 1 2.55 80.13 63.83 o -6 14 1 0.02 31.23 56.17 o -5 14 1 36.99 42.42 58.33 o -4 14 1 184.97 206.66 64.19 o -3 14 1 169.27 171.28 36.79 o -2 14 1 19.20 9.81 21.35 o -1 14 1 131.61 125.30 24.46 o 0 14 1 46.72 57.31 23.04 o 1 14 1 137.72 175.67 26.52 o 2 14 1 357.44 372.03 35.56 o 3 14 1 275.44 251.81 31.27 o 4 14 1 3.34 50.04 23.86 o 5 14 1 241.08 217.21 69.72 o 6 14 1 46.94 136.10 63.04 o -5 15 1 124.35 194.03 68.54 o -4 15 1 9.16 18.63 26.91 o -3 15 1 34.93 28.56 30.34 o -2 15 1 46.73 65.07 26.32 o -1 15 1 4.05 29.84 21.75 o 0 15 1 1.68 -6.05 21.54 o 1 15 1 2.35 11.41 18.90 o 2 15 1 26.41 58.56 18.26 o 3 15 1 23.55 15.48 19.09 o 4 15 1 2.10 22.51 23.04 o 5 15 1 0.04 76.20 58.52 o -4 16 1 158.54 83.34 46.18 o -3 16 1 35.97 140.81 34.03 o -2 16 1 73.30 72.42 32.66 o -1 16 1 24.39 66.84 28.13 o 0 16 1 25.98 55.57 34.41 o 1 16 1 27.25 14.77 32.19 o 2 16 1 27.68 39.99 34.17 o 3 16 1 15.98 61.09 34.30 o 4 16 1 20.85 17.55 45.52 o -3 17 1 10.18 -20.28 32.21 o -2 17 1 17.59 26.68 28.45 o -1 17 1 83.50 126.88 29.86 o 0 17 1 32.49 39.25 30.48 o 1 17 1 56.91 63.00 31.55 o 2 17 1 11.77 15.44 30.94 o 3 17 1 19.97 51.23 68.39 o -1 18 1 11.68 8.92 27.04 o 0 18 1 5.54 28.42 27.35 o 1 18 1 0.13 39.68 38.84 o -10 0 2 64.78 66.31 120.29 o -8 0 2 75.25 43.72 59.67 o -6 0 2 291.45 380.98 30.49 o -4 0 2 145.87 126.93 41.73 o -2 0 2 126.11 120.78 83.27 o 2 0 2 93975.06 85670.96 5690.64 o 4 0 2 297.07 282.44 24.44 o 6 0 2 10.85 -14.88 47.32 o 8 0 2 564.86 657.90 104.11 o 10 0 2 24.56 -36.42 129.13 o -10 1 2 213.90 271.50 52.01 o -9 1 2 19.45 -22.84 39.31 o -8 1 2 79.58 69.58 40.92 o -7 1 2 3.41 7.20 25.74 o -6 1 2 227.66 248.53 28.97 o -5 1 2 3684.44 3893.04 147.69 o -4 1 2 305.26 296.64 28.98 o -3 1 2 223.16 206.27 23.52 o -2 1 2 7.43 5.04 16.75 o -1 1 2 7599.25 5699.92 176.10 o 1 1 2 2271.24 2158.91 49.25 o 2 1 2 63623.17 57527.94 2299.64 o 3 1 2 518.28 436.41 22.26 o 4 1 2 1.88 12.44 11.37 o 5 1 2 787.61 795.93 36.10 o 6 1 2 25.49 45.61 15.71 o 7 1 2 21.49 40.44 42.42 o 8 1 2 35.86 60.48 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