#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:40:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/00/2020023.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_2020023 _cell_angle_alpha 90.000 _cell_angle_beta 97.813 _cell_angle_gamma 90.000 _cell_length_a 9.2740 _cell_length_b 4.1096 _cell_length_c 16.1040 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.8257 _cod_data_source_file uk3114IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2012ncs0147' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.25 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 4 -4 0 121.44 139.68 21.55 o 5 -4 0 4.92 4.88 3.65 o 5 -3 0 266.90 232.66 23.30 o 6 -3 0 28.65 31.21 8.84 o 7 -3 0 45.38 47.86 13.17 o 8 -3 0 12.50 12.24 5.36 o 0 -2 0 112.27 109.53 11.76 o 1 -2 0 71.64 79.11 6.22 o 2 -2 0 24.95 24.13 6.37 o 3 -2 0 132.85 128.26 10.59 o 4 -2 0 44.97 39.33 7.95 o 5 -2 0 373.18 308.51 16.66 o 6 -2 0 80.03 73.25 6.83 o 7 -2 0 112.60 110.94 13.19 o 8 -2 0 18.23 21.17 4.02 o 9 -2 0 53.00 54.15 7.97 o 10 -2 0 126.24 124.36 10.80 o 1 -1 0 687.52 608.77 20.18 o 2 -1 0 1140.14 1122.17 39.62 o 3 -1 0 1267.05 1217.01 44.08 o 4 -1 0 113.19 112.77 7.21 o 5 -1 0 257.37 227.26 11.67 o 6 -1 0 578.76 560.05 16.08 o 7 -1 0 1045.66 1081.60 24.44 o 8 -1 0 487.87 503.98 26.71 o 9 -1 0 238.06 255.75 11.62 o 10 -1 0 0.52 0.39 1.14 o 1 0 0 601.50 522.79 12.58 o 2 0 0 6373.11 6019.62 114.92 o 3 0 0 146.39 144.67 8.46 o 4 0 0 9.60 14.30 4.31 o 5 0 0 110.80 120.80 4.31 o 6 0 0 364.58 359.37 10.83 o 7 0 0 0.03 0.30 1.51 o 8 0 0 277.03 302.39 15.83 o 9 0 0 70.54 80.56 8.67 o 10 0 0 43.90 50.53 6.73 o 11 0 0 0.26 1.57 3.04 o 1 1 0 577.98 583.80 17.07 o 2 1 0 1139.42 1155.16 70.58 o 3 1 0 1118.49 1083.86 54.84 o 4 1 0 120.11 117.48 7.92 o 5 1 0 249.59 239.58 5.81 o 6 1 0 596.88 562.34 14.36 o 7 1 0 1052.69 1041.14 24.57 o 8 1 0 505.32 500.52 28.30 o 9 1 0 237.23 250.77 11.38 o 10 1 0 0.10 0.23 2.52 o 0 2 0 116.77 118.52 13.67 o 1 2 0 69.97 70.98 4.42 o 2 2 0 30.76 26.20 2.34 o 3 2 0 129.56 129.33 5.64 o 4 2 0 53.68 54.50 4.58 o 5 2 0 374.93 363.96 11.79 o 6 2 0 112.07 112.38 5.98 o 7 2 0 116.25 109.36 7.35 o 8 2 0 11.80 10.58 12.98 o 1 3 0 27.90 32.71 3.86 o 2 3 0 52.43 59.30 4.99 o 3 3 0 400.22 433.20 15.21 o 4 3 0 14.76 17.14 3.65 o 5 3 0 290.56 325.31 32.15 o 6 3 0 26.53 29.53 9.00 o 7 3 0 35.25 33.29 9.95 o 8 3 0 14.94 10.41 4.13 o 0 4 0 74.14 98.71 14.52 o 1 4 0 34.18 36.83 5.90 o 2 4 0 86.80 92.65 7.91 o 3 4 0 107.77 124.88 10.38 o 4 4 0 97.32 107.33 17.37 o 5 4 0 5.31 5.32 9.05 o 6 4 0 60.34 58.32 6.39 o -6 -4 1 20.50 23.43 4.64 o -5 -4 1 23.53 27.66 5.53 o -4 -4 1 82.24 102.24 17.06 o 3 -4 1 58.87 58.06 7.96 o 4 -4 1 70.68 88.89 14.49 o 5 -4 1 98.24 96.93 9.90 o 6 -4 1 14.05 13.41 4.94 o -8 -3 1 28.56 33.13 6.31 o -7 -3 1 12.40 15.69 6.45 o 1 -3 1 381.31 453.61 35.01 o 5 -3 1 152.12 181.21 20.01 o 6 -3 1 58.30 63.44 10.45 o 7 -3 1 75.96 94.70 15.25 o 8 -3 1 35.62 31.56 3.54 o -10 -2 1 35.14 31.17 4.38 o -9 -2 1 10.42 12.66 3.69 o -8 -2 1 39.54 40.98 4.68 o -7 -2 1 48.86 49.87 6.25 o -6 -2 1 152.62 138.13 6.41 o -5 -2 1 112.31 110.18 15.28 o -4 -2 1 433.91 421.76 24.05 o -3 -2 1 798.07 835.60 36.80 o -2 -2 1 798.86 893.63 54.20 o -1 -2 1 334.79 360.64 33.75 o 0 -2 1 296.50 285.91 17.49 o 1 -2 1 207.78 212.48 11.85 o 2 -2 1 360.95 335.93 16.47 o 3 -2 1 119.42 126.44 9.88 o 4 -2 1 216.93 191.30 15.68 o 5 -2 1 196.62 184.57 14.95 o 6 -2 1 160.47 136.94 11.06 o 7 -2 1 188.14 181.56 14.82 o 8 -2 1 173.24 172.69 19.97 o 9 -2 1 9.68 7.61 4.25 o 10 -2 1 43.74 45.44 5.39 o -10 -1 1 29.47 33.99 6.99 o -9 -1 1 41.87 42.70 5.71 o -8 -1 1 76.34 77.36 6.25 o -7 -1 1 42.86 45.71 4.33 o -6 -1 1 193.23 188.35 8.33 o -5 -1 1 408.49 423.55 14.62 o -4 -1 1 112.76 110.11 12.07 o -3 -1 1 261.62 256.22 30.24 o -2 -1 1 1719.36 1683.91 76.09 o -1 -1 1 2430.41 2367.55 29.32 o 0 -1 1 803.38 778.82 36.62 o 1 -1 1 1958.78 1894.31 66.70 o 2 -1 1 1274.15 1257.25 43.08 o 3 -1 1 1370.05 1463.49 51.81 o 4 -1 1 410.15 429.70 15.61 o 5 -1 1 761.70 824.05 31.47 o 6 -1 1 56.07 60.57 3.93 o 7 -1 1 194.16 204.26 7.04 o 8 -1 1 162.41 181.42 12.10 o 9 -1 1 74.01 78.86 7.20 o 10 -1 1 34.89 37.27 3.97 o -11 0 1 156.97 172.10 16.13 o -10 0 1 3.06 1.73 1.81 o -9 0 1 759.34 838.70 48.04 o -8 0 1 28.84 31.34 4.49 o -7 0 1 336.31 337.85 11.58 o -6 0 1 760.85 744.30 16.59 o -5 0 1 315.98 318.11 12.04 o -4 0 1 474.07 466.23 22.37 o -3 0 1 163.10 143.77 7.78 o -2 0 1 1884.98 1877.86 49.51 o -1 0 1 174.92 174.60 6.09 o 0 0 1 26.95 22.21 2.32 o 1 0 1 1088.60 1060.45 34.25 o 2 0 1 17.43 25.41 3.61 o 3 0 1 22.08 19.01 4.47 o 4 0 1 1821.92 1959.77 69.41 o 5 0 1 151.42 153.18 5.23 o 6 0 1 6.08 3.71 2.07 o 7 0 1 124.56 131.98 6.32 o 8 0 1 14.74 14.26 4.78 o 9 0 1 0.06 0.00 1.42 o 10 0 1 76.48 92.69 9.13 o 11 0 1 62.82 70.24 8.80 o -10 1 1 39.51 43.18 12.74 o -9 1 1 54.13 55.95 6.45 o -8 1 1 75.40 77.06 6.57 o -7 1 1 64.66 62.13 4.00 o -6 1 1 159.75 156.89 5.68 o -5 1 1 401.38 379.79 7.00 o -4 1 1 106.12 110.51 7.21 o -3 1 1 286.61 262.78 11.33 o -2 1 1 1759.72 1732.58 57.88 o -1 1 1 2645.71 2549.89 101.85 o 0 1 1 735.45 725.85 21.32 o 1 1 1 2096.56 2009.45 87.64 o 2 1 1 1220.62 1214.25 42.76 o 3 1 1 1413.43 1358.52 76.15 o 4 1 1 439.05 456.08 12.90 o 5 1 1 771.08 784.07 20.62 o 6 1 1 64.36 67.86 3.79 o 7 1 1 200.21 209.08 6.52 o 8 1 1 154.69 166.25 12.07 o 9 1 1 69.84 76.77 6.21 o 10 1 1 31.62 30.05 6.34 o -8 2 1 49.74 46.18 5.23 o -7 2 1 35.86 37.69 4.89 o -6 2 1 161.80 161.44 7.09 o -5 2 1 100.07 102.40 6.11 o -4 2 1 463.58 422.99 38.49 o -3 2 1 866.68 863.17 46.39 o -2 2 1 836.46 898.35 27.00 o -1 2 1 376.89 341.50 24.33 o 0 2 1 320.42 310.61 16.26 o 1 2 1 179.03 176.27 6.07 o 2 2 1 323.87 298.21 8.55 o 3 2 1 103.44 107.41 4.74 o 4 2 1 218.00 187.56 15.86 o 5 2 1 212.67 209.11 9.73 o 6 2 1 198.17 192.77 8.13 o 7 2 1 199.92 196.52 16.65 o 8 2 1 186.43 178.12 10.03 o -8 3 1 33.09 28.63 8.16 o -7 3 1 20.01 24.76 19.44 o -6 3 1 84.50 98.71 24.23 o -5 3 1 3.30 6.26 7.46 o -4 3 1 163.42 192.67 14.17 o -3 3 1 37.41 40.51 4.48 o -2 3 1 54.11 59.71 4.74 o -1 3 1 211.06 217.69 8.24 o 0 3 1 80.37 86.80 4.99 o 1 3 1 416.06 461.72 10.14 o 2 3 1 191.00 207.93 8.98 o 3 3 1 56.26 59.42 4.93 o 4 3 1 232.88 254.40 13.69 o 5 3 1 115.65 114.98 10.66 o 6 3 1 58.98 57.69 7.60 o 7 3 1 73.80 88.29 14.28 o -6 4 1 20.10 20.27 9.28 o -5 4 1 16.53 17.87 19.44 o -4 4 1 80.78 93.58 16.77 o -3 4 1 237.95 268.86 15.72 o -2 4 1 34.83 39.01 7.19 o -1 4 1 130.68 151.37 12.84 o 0 4 1 41.80 44.34 7.66 o 1 4 1 82.17 81.47 5.89 o 2 4 1 83.57 86.68 5.57 o 3 4 1 58.48 55.17 15.07 o 4 4 1 60.93 66.40 11.79 o 5 4 1 96.65 93.40 10.13 o 6 4 1 16.29 14.75 6.46 o -6 -4 2 19.15 16.65 6.21 o -5 -4 2 114.90 148.33 14.67 o 3 -4 2 98.11 110.69 9.87 o 4 -4 2 172.22 171.09 24.56 o 5 -4 2 182.28 170.48 14.24 o -8 -3 2 29.92 28.83 5.85 o -7 -3 2 3.68 2.79 3.78 o -6 -3 2 37.36 43.33 7.22 o -3 -3 2 5.58 3.90 5.37 o -1 -3 2 66.46 64.54 12.44 o 0 -3 2 437.37 461.44 33.56 o 4 -3 2 143.69 153.77 16.67 o 5 -3 2 15.84 19.43 7.12 o 6 -3 2 21.34 23.38 7.24 o 7 -3 2 11.99 14.63 5.51 o 8 -3 2 22.51 24.19 3.09 o -10 -2 2 2.08 1.67 1.86 o -9 -2 2 26.06 24.73 7.59 o -8 -2 2 49.92 54.18 6.35 o -7 -2 2 184.67 182.71 14.59 o -6 -2 2 21.99 25.35 3.73 o -5 -2 2 10.58 9.34 7.36 o -4 -2 2 155.10 154.59 13.81 o -3 -2 2 12.60 11.73 6.91 o -2 -2 2 0.70 1.97 3.54 o -1 -2 2 354.66 358.94 15.09 o 0 -2 2 182.00 144.91 7.35 o 1 -2 2 65.32 53.10 4.55 o 2 -2 2 1086.12 978.70 23.69 o 3 -2 2 405.16 363.13 25.07 o 4 -2 2 406.94 434.14 19.00 o 5 -2 2 1115.45 1115.56 35.20 o 6 -2 2 98.48 98.60 7.56 o 7 -2 2 869.45 830.41 56.41 o 8 -2 2 64.00 60.64 3.90 o 9 -2 2 79.76 75.61 15.96 o -10 -1 2 175.47 179.96 15.50 o -9 -1 2 26.90 27.17 4.89 o -8 -1 2 106.62 114.37 7.09 o -7 -1 2 9.35 9.79 3.52 o -6 -1 2 175.16 174.75 6.65 o -5 -1 2 309.90 302.27 12.67 o -4 -1 2 1004.05 1044.76 42.61 o -3 -1 2 771.85 746.63 55.12 o -2 -1 2 1939.91 1897.97 133.32 o -1 -1 2 8327.45 8125.07 156.10 o 0 -1 2 5038.77 4881.34 289.44 o 1 -1 2 1440.79 1376.30 62.75 o 2 -1 2 1120.51 1036.36 35.98 o 3 -1 2 199.44 216.15 13.25 o 4 -1 2 20.91 24.76 2.77 o 5 -1 2 539.25 552.72 14.58 o 6 -1 2 27.64 22.57 2.44 o 7 -1 2 297.24 284.11 10.42 o 8 -1 2 152.12 158.48 9.13 o 9 -1 2 45.77 51.01 7.21 o 10 -1 2 93.82 114.95 7.34 o -11 0 2 1.50 1.39 2.54 o -10 0 2 331.03 347.51 44.52 o -9 0 2 82.79 99.98 8.50 o -8 0 2 1654.07 1676.21 149.67 o -7 0 2 1274.70 1221.70 58.31 o -6 0 2 3.52 1.82 1.17 o -5 0 2 996.46 975.72 19.71 o -4 0 2 261.13 276.38 12.61 o -3 0 2 506.53 547.50 18.61 o -2 0 2 111.26 128.75 12.65 o -1 0 2 6.04 7.97 1.94 o 0 0 2 8.98 6.34 2.60 o 1 0 2 73.98 66.66 5.84 o 2 0 2 60.00 70.28 5.72 o 3 0 2 1567.10 1679.16 46.95 o 4 0 2 91.08 107.48 8.57 o 5 0 2 87.92 91.94 3.16 o 6 0 2 161.56 159.75 5.35 o 7 0 2 4.17 6.98 3.24 o 8 0 2 16.53 17.31 4.32 o 9 0 2 6.62 4.98 3.13 o 10 0 2 40.15 45.33 5.74 o -10 1 2 187.58 199.78 23.98 o -9 1 2 29.15 27.29 5.61 o -8 1 2 113.50 122.02 11.13 o -7 1 2 14.00 13.24 3.56 o -6 1 2 156.22 151.78 5.20 o -5 1 2 283.91 266.68 6.81 o -4 1 2 945.29 938.28 26.58 o -3 1 2 799.57 745.72 23.41 o -2 1 2 1848.39 1834.96 89.42 o 0 1 2 4928.01 4882.88 91.21 o 1 1 2 1544.31 1518.66 70.00 o 2 1 2 1216.65 1138.26 32.12 o 3 1 2 235.41 213.63 14.42 o 4 1 2 36.53 39.70 2.79 o 5 1 2 574.02 577.89 9.39 o 6 1 2 23.86 20.76 2.96 o 7 1 2 295.07 296.23 9.81 o 8 1 2 172.11 179.74 11.86 o 9 1 2 33.78 40.31 6.02 o 10 1 2 104.83 105.99 10.63 o -8 2 2 52.11 51.60 5.65 o -6 2 2 24.33 24.54 3.88 o -5 2 2 2.73 3.55 3.46 o -4 2 2 141.55 154.68 8.42 o -3 2 2 3.44 1.93 2.40 o -2 2 2 3.93 5.65 2.42 o -1 2 2 366.53 350.74 10.59 o 0 2 2 177.58 163.62 8.11 o 1 2 2 56.58 53.32 3.46 o 2 2 2 1071.02 1059.50 15.69 o 3 2 2 376.01 343.54 12.80 o 4 2 2 424.99 407.95 13.19 o 5 2 2 1086.68 1042.10 56.59 o 6 2 2 117.62 126.60 9.19 o 7 2 2 829.00 874.81 83.36 o 8 2 2 80.45 89.72 10.60 o -7 3 2 3.95 3.26 4.17 o -6 3 2 43.30 51.73 12.46 o -5 3 2 4.84 7.96 5.84 o -4 3 2 26.38 36.44 6.69 o -3 3 2 2.37 2.73 2.86 o -2 3 2 115.57 127.47 8.64 o -1 3 2 51.84 58.79 4.66 o 0 3 2 402.65 430.29 12.86 o 1 3 2 10.81 10.41 2.37 o 2 3 2 171.94 181.38 8.37 o 3 3 2 126.00 129.53 7.44 o 4 3 2 115.47 120.33 9.99 o 5 3 2 15.76 19.18 5.91 o 6 3 2 13.07 13.94 3.97 o 7 3 2 14.14 16.24 7.62 o -6 4 2 15.17 9.75 3.72 o -4 4 2 10.10 9.81 4.33 o -3 4 2 24.10 28.09 5.76 o -2 4 2 6.06 8.07 7.30 o -1 4 2 21.96 21.53 5.46 o 0 4 2 2.35 1.84 3.39 o 1 4 2 51.58 40.03 7.70 o 2 4 2 25.49 25.89 3.90 o 3 4 2 121.30 115.82 7.37 o 4 4 2 182.64 165.13 26.84 o 5 4 2 208.78 193.03 26.76 o 6 4 2 21.61 15.07 4.83 o -6 -4 3 94.80 98.41 9.82 o -5 -4 3 128.33 146.45 14.79 o 4 -4 3 76.53 62.93 10.02 o 5 -4 3 85.79 73.28 7.06 o 6 -4 3 2.14 0.34 1.72 o -8 -3 3 90.00 98.54 10.03 o -7 -3 3 43.85 41.42 7.78 o -6 -3 3 351.79 405.01 36.95 o -4 -3 3 108.80 110.23 21.07 o -3 -3 3 86.09 74.54 10.39 o -2 -3 3 54.33 59.06 9.61 o -1 -3 3 10.63 9.73 17.22 o 0 -3 3 292.48 288.61 28.07 o 1 -3 3 20.45 19.29 9.36 o 4 -3 3 325.27 368.69 32.89 o 5 -3 3 78.15 86.64 11.96 o 7 -3 3 7.95 9.39 4.31 o 8 -3 3 32.77 33.81 3.58 o -10 -2 3 13.89 11.87 4.70 o -9 -2 3 77.41 81.32 9.69 o -8 -2 3 42.86 43.01 5.94 o -7 -2 3 127.72 124.62 12.37 o -6 -2 3 9.73 6.86 3.65 o -5 -2 3 201.12 199.16 17.10 o -4 -2 3 241.14 257.35 21.11 o -3 -2 3 739.32 853.57 49.46 o -2 -2 3 549.50 566.13 23.06 o -1 -2 3 901.88 846.31 63.93 o 1 -2 3 779.24 804.95 42.37 o 2 -2 3 383.18 379.21 21.99 o 3 -2 3 613.53 664.68 35.75 o 4 -2 3 164.69 181.06 10.67 o 5 -2 3 162.66 131.97 10.07 o 6 -2 3 50.76 51.98 5.16 o 7 -2 3 164.76 160.96 9.99 o 8 -2 3 66.58 60.87 4.24 o 9 -2 3 106.03 102.45 17.67 o -11 -1 3 41.15 29.46 5.09 o -10 -1 3 248.89 271.91 22.24 o -9 -1 3 51.38 54.49 10.16 o -8 -1 3 23.09 28.22 4.01 o -7 -1 3 77.73 75.79 4.95 o -6 -1 3 376.36 377.24 12.64 o -5 -1 3 117.81 123.44 5.05 o -4 -1 3 1477.10 1638.73 47.47 o -3 -1 3 172.51 193.51 10.95 o -2 -1 3 696.17 681.03 25.35 o -1 -1 3 1708.74 1769.53 59.37 o 0 -1 3 228.83 226.77 10.11 o 1 -1 3 1159.00 1172.04 56.86 o 2 -1 3 16.37 13.60 3.37 o 3 -1 3 108.11 118.37 11.03 o 4 -1 3 532.09 529.05 11.46 o 5 -1 3 27.46 25.28 3.31 o 6 -1 3 133.59 125.08 6.17 o 7 -1 3 334.05 328.05 13.23 o 8 -1 3 135.45 142.84 8.57 o 9 -1 3 17.42 18.73 4.70 o 10 -1 3 79.52 107.19 11.25 o -11 0 3 106.86 98.26 9.29 o -10 0 3 73.19 69.12 9.56 o -9 0 3 82.47 81.81 9.31 o -8 0 3 3.84 2.92 2.50 o -7 0 3 279.79 289.90 8.96 o -6 0 3 27.13 29.49 2.60 o -5 0 3 7.68 6.72 2.48 o -4 0 3 13.31 14.72 4.06 o -3 0 3 2855.10 2695.11 44.45 o -2 0 3 14.28 9.55 3.14 o -1 0 3 456.17 410.25 13.03 o 0 0 3 2661.19 2677.05 133.99 o 1 0 3 80.69 65.55 6.08 o 2 0 3 2230.06 2303.56 49.51 o 3 0 3 1690.31 1611.26 52.17 o 4 0 3 960.91 981.29 22.20 o 5 0 3 619.13 611.06 11.09 o 6 0 3 102.60 115.91 4.84 o 7 0 3 87.20 89.74 6.17 o 8 0 3 150.68 143.96 10.75 o 9 0 3 110.55 113.85 8.09 o 10 0 3 91.08 106.43 8.45 o -10 1 3 255.30 278.26 33.24 o -9 1 3 48.23 47.88 6.72 o -8 1 3 34.91 42.53 6.40 o -7 1 3 76.39 72.12 6.49 o -6 1 3 411.08 375.11 11.06 o -5 1 3 115.42 119.27 4.55 o -4 1 3 1609.39 1604.39 41.12 o -3 1 3 172.20 179.48 11.56 o -2 1 3 657.91 697.80 27.49 o -1 1 3 1706.89 1769.34 139.79 o 0 1 3 166.23 170.51 11.31 o 1 1 3 1135.10 1222.79 35.11 o 2 1 3 40.10 31.28 3.98 o 3 1 3 109.34 111.10 6.57 o 4 1 3 553.46 537.91 9.12 o 5 1 3 22.96 21.29 3.19 o 6 1 3 123.11 117.91 5.23 o 7 1 3 315.06 320.20 16.10 o 8 1 3 107.42 113.27 10.70 o 9 1 3 16.05 17.59 5.10 o 10 1 3 69.90 85.91 7.81 o -8 2 3 42.57 36.48 4.36 o -7 2 3 131.17 132.96 10.37 o -6 2 3 8.74 4.93 5.36 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