#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:08:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181907 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/07/2240794.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_2240794 _cell_angle_alpha 90.000 _cell_angle_beta 92.758 _cell_angle_gamma 90.000 _cell_length_a 4.2020 _cell_length_b 14.6540 _cell_length_c 12.2450 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.7717 _cod_data_source_file hb7428Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GGTetraBrCz' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.47 _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 5 -7 0 6.98 1.38 16.24 o 5 -6 0 17.84 32.28 14.26 o 5 -5 0 27.14 29.01 19.00 o 5 -4 0 6.94 8.92 9.94 o 4 -3 0 10.18 15.98 14.12 o 5 -3 0 62.05 49.61 16.48 o 2 -2 0 85.13 50.96 20.68 o 4 -2 0 123.89 131.49 35.64 o 5 -2 0 0.76 27.78 18.07 o 1 -1 0 510.83 576.80 31.39 o 2 -1 0 5287.33 5973.50 83.23 o 3 -1 0 800.64 825.28 35.55 o 4 -1 0 215.78 172.50 53.15 o 5 -1 0 58.13 42.35 13.54 o 1 0 0 137.03 138.28 11.08 o 2 0 0 4970.89 5888.06 82.96 o 3 0 0 2.14 -3.46 9.52 o 4 0 0 557.66 565.83 44.91 o 2 1 0 5279.29 5917.25 49.54 o 3 1 0 778.10 820.35 31.88 o 4 1 0 216.20 212.09 36.30 o 1 2 0 8696.78 9913.91 53.50 o 2 2 0 89.62 87.97 15.53 o 3 2 0 91.26 89.77 14.97 o 4 2 0 156.94 141.72 20.01 o 5 2 0 1.96 -4.04 14.62 o 1 3 0 267.51 249.56 9.23 o 2 3 0 3127.63 3354.92 46.96 o 3 3 0 671.01 733.32 24.93 o 4 3 0 8.21 12.99 9.42 o 5 3 0 58.09 35.30 10.51 o 0 4 0 26889.64 28226.32 152.82 o 1 4 0 6888.41 7369.92 56.15 o 2 4 0 1961.50 2041.54 54.10 o 3 4 0 107.56 97.37 20.75 o 4 4 0 349.19 336.33 71.19 o 5 4 0 6.74 33.51 14.74 o 1 5 0 63.73 47.49 36.19 o 3 5 0 178.86 197.25 48.00 o 4 5 0 782.04 840.15 158.44 o 5 5 0 34.18 21.87 14.61 o 0 6 0 6703.22 7113.64 69.45 o 1 6 0 5956.40 6278.06 63.21 o 2 6 0 391.99 433.62 79.28 o 3 6 0 271.65 324.32 65.76 o 4 6 0 116.13 123.40 32.07 o 5 6 0 15.15 5.51 8.10 o 1 7 0 102.50 89.69 22.31 o 2 7 0 2061.80 2049.91 116.71 o 3 7 0 68.04 73.97 21.16 o 4 7 0 86.32 114.68 28.73 o 5 7 0 6.80 7.78 21.42 o 0 8 0 8982.26 10373.90 101.32 o 1 8 0 2489.13 2700.30 69.50 o 2 8 0 367.01 426.19 91.24 o 3 8 0 6.28 16.84 13.29 o 4 8 0 117.49 123.72 37.00 o 1 9 0 624.19 633.05 26.49 o 2 9 0 2040.44 2180.98 109.27 o 3 9 0 82.16 104.69 28.65 o 4 9 0 112.16 159.28 30.98 o 0 10 0 3953.64 4277.16 191.48 o 1 10 0 811.32 785.39 27.44 o 2 10 0 703.46 739.76 62.35 o 3 10 0 69.65 102.29 26.39 o 4 10 0 116.37 144.75 30.57 o 1 11 0 254.70 276.76 30.30 o 2 11 0 1766.43 1922.60 134.23 o 3 11 0 323.95 302.14 93.22 o 4 11 0 51.50 48.49 18.24 o 0 12 0 4620.90 5065.28 107.42 o 1 12 0 91.92 96.36 19.11 o 2 12 0 191.38 220.22 53.70 o 3 12 0 1.18 7.81 10.04 o 1 13 0 80.58 58.68 11.51 o 2 13 0 568.27 581.39 115.85 o 3 13 0 41.98 81.43 26.37 o 0 14 0 451.90 339.90 86.92 o 1 14 0 26.09 28.02 17.51 o 2 14 0 64.98 79.05 26.95 o 3 14 0 14.68 -0.13 24.13 o 1 15 0 99.02 136.72 23.76 o 2 15 0 290.80 247.81 45.38 o 3 15 0 162.69 158.76 39.18 o 0 16 0 754.93 680.29 117.11 o 1 16 0 207.18 187.81 48.39 o 2 16 0 74.55 56.68 16.79 o 1 17 0 9.90 16.85 15.27 o 2 17 0 234.02 175.53 37.01 o 1 18 0 1.86 30.50 23.26 o 4 -12 1 0.43 -0.07 35.20 o 4 -11 1 19.44 74.56 47.66 o 4 -10 1 2.24 -23.72 32.99 o 4 -9 1 146.73 195.12 46.82 o 4 -8 1 44.84 64.55 36.27 o -5 -7 1 18.36 10.43 25.80 o 4 -7 1 174.82 189.73 42.57 o 5 -7 1 5.14 -0.57 21.81 o -5 -6 1 20.34 37.85 23.50 o 4 -6 1 35.90 28.52 16.51 o 5 -6 1 29.73 -2.99 18.60 o -5 -5 1 1.06 -18.64 18.64 o -1 -5 1 1246.40 1167.69 38.17 o 4 -5 1 26.41 13.77 16.87 o 5 -5 1 18.85 40.11 14.68 o -5 -4 1 51.36 53.69 13.53 o 4 -4 1 24.89 44.32 18.22 o 5 -4 1 66.68 39.74 13.21 o -5 -3 1 35.11 35.57 14.37 o -3 -3 1 3096.71 3409.03 143.85 o 3 -3 1 2465.31 2641.05 118.72 o 4 -3 1 560.51 510.45 56.89 o 5 -3 1 23.79 11.66 8.32 o -5 -2 1 137.39 116.14 30.07 o -4 -2 1 88.30 38.77 22.00 o -3 -2 1 322.08 331.26 45.08 o -2 -2 1 1594.19 1785.73 70.25 o -1 -2 1 38551.02 43030.12 180.16 o 3 -2 1 1454.86 1420.85 72.16 o 4 -2 1 58.10 57.46 13.11 o 5 -2 1 77.66 52.64 13.70 o -5 -1 1 0.21 18.61 14.60 o -4 -1 1 69.68 93.41 22.23 o -3 -1 1 1835.67 1967.04 92.17 o -2 -1 1 110.11 101.44 24.91 o 1 -1 1 8715.18 9065.05 66.87 o 2 -1 1 2344.39 2502.41 88.61 o 3 -1 1 853.38 886.79 54.90 o 4 -1 1 202.94 221.81 48.25 o 5 -1 1 41.65 24.77 16.30 o -4 0 1 3.94 3.40 4.05 o -3 0 1 701.71 747.97 36.66 o -2 0 1 37.18 42.73 10.17 o -1 0 1 23.49 19.38 7.82 o 1 0 1 1322.16 1364.97 36.61 o 2 0 1 138.58 157.42 29.52 o 3 0 1 17.68 -2.87 11.99 o 4 0 1 27.27 32.73 11.82 o -4 1 1 70.83 70.17 11.63 o -3 1 1 1762.78 1886.16 93.74 o -2 1 1 88.26 87.03 20.09 o 1 1 1 8377.01 8909.72 70.90 o 2 1 1 2258.91 2404.09 71.12 o 3 1 1 788.45 852.38 32.87 o 4 1 1 188.82 192.50 26.81 o -5 2 1 143.57 108.60 35.99 o -4 2 1 115.98 126.32 20.19 o -3 2 1 273.86 268.03 16.78 o -2 2 1 1770.02 1855.27 78.69 o -1 2 1 40591.07 43054.52 79.20 o 0 2 1 1114.10 1065.76 18.39 o 1 2 1 5631.85 6207.36 47.37 o 2 2 1 3860.45 4050.23 51.17 o 3 2 1 1438.28 1522.82 60.39 o 4 2 1 70.57 66.88 12.34 o -5 3 1 30.16 39.08 13.37 o -4 3 1 53.05 40.14 13.10 o -3 3 1 3190.23 3730.95 130.32 o -2 3 1 4196.80 4827.32 45.18 o -1 3 1 10732.96 11694.79 105.25 o 0 3 1 4277.09 4485.58 30.02 o 2 3 1 1067.84 1086.13 35.18 o 3 3 1 2436.33 2575.32 85.72 o 4 3 1 576.72 638.74 58.05 o -5 4 1 64.37 43.90 15.45 o -4 4 1 21.88 36.86 12.02 o -3 4 1 1.67 0.50 4.69 o -2 4 1 1393.72 1380.09 37.57 o -1 4 1 2054.89 1942.34 78.48 o 0 4 1 1649.68 1779.38 44.64 o 1 4 1 3938.93 4062.24 51.86 o 2 4 1 365.54 340.33 22.67 o 3 4 1 46.73 41.43 7.87 o 4 4 1 21.36 27.39 16.19 o 5 4 1 64.74 69.34 22.63 o -5 5 1 0.48 22.10 13.20 o -4 5 1 50.67 56.78 21.51 o -3 5 1 987.69 1092.58 59.80 o -1 5 1 1200.03 1313.68 56.19 o 0 5 1 3009.77 3229.30 55.78 o 1 5 1 4799.65 4848.86 40.69 o 2 5 1 101.47 82.65 25.77 o 3 5 1 150.95 120.48 34.59 o 4 5 1 18.55 13.19 20.48 o 5 5 1 23.32 -0.99 15.15 o -5 6 1 20.27 40.08 17.95 o -4 6 1 39.65 26.21 16.22 o -3 6 1 12.81 66.24 31.63 o -2 6 1 2197.79 2243.20 90.64 o -1 6 1 5336.27 5915.27 104.71 o 0 6 1 3853.11 3855.01 40.13 o 1 6 1 1249.72 1247.71 68.47 o 2 6 1 1067.56 1064.78 23.68 o 3 6 1 1373.02 1446.78 143.24 o 4 6 1 25.91 17.17 8.97 o 5 6 1 21.15 23.36 15.75 o -5 7 1 18.31 23.79 21.98 o -4 7 1 71.90 71.15 22.90 o -3 7 1 907.73 1037.29 82.61 o -2 7 1 1817.81 1891.92 98.15 o -1 7 1 93.91 72.06 18.36 o 0 7 1 1981.18 1851.00 52.88 o 1 7 1 5565.60 5745.59 131.21 o 2 7 1 246.13 258.30 51.92 o 3 7 1 1708.92 1760.81 117.64 o 4 7 1 191.73 174.40 90.56 o 5 7 1 3.79 -4.14 17.45 o -4 8 1 22.54 4.80 22.52 o -3 8 1 124.35 164.35 39.41 o -2 8 1 222.56 188.56 54.63 o -1 8 1 4848.62 5357.66 47.74 o 0 8 1 2268.47 2311.34 61.27 o 1 8 1 5016.89 5155.64 69.98 o 2 8 1 647.88 703.79 125.32 o 4 8 1 37.48 44.11 17.55 o -4 9 1 4.33 -6.02 23.96 o -2 9 1 294.44 353.87 65.23 o -1 9 1 1313.50 1232.54 65.86 o 0 9 1 791.91 783.04 43.78 o 1 9 1 2834.30 2726.70 85.17 o 2 9 1 226.99 246.83 49.52 o 3 9 1 477.04 475.67 118.41 o 4 9 1 152.51 151.39 32.34 o -4 10 1 52.88 23.98 18.84 o -3 10 1 49.29 29.79 19.03 o -2 10 1 398.52 438.75 94.01 o -1 10 1 2709.65 2818.18 92.27 o 0 10 1 113.23 122.40 18.49 o 1 10 1 68.86 65.68 17.46 o 2 10 1 461.40 486.20 108.87 o 3 10 1 551.49 551.65 128.49 o 4 10 1 0.33 -7.86 21.73 o -4 11 1 42.43 38.48 18.28 o -3 11 1 105.01 134.62 33.95 o -2 11 1 217.57 237.77 55.06 o -1 11 1 221.38 213.59 14.97 o 0 11 1 368.57 401.47 39.15 o 1 11 1 1730.35 1707.68 63.10 o 2 11 1 167.70 208.53 46.65 o 3 11 1 74.98 73.55 33.26 o 4 11 1 21.49 30.39 24.57 o -4 12 1 2.23 -25.15 25.81 o -3 12 1 39.17 46.23 20.53 o -2 12 1 23.23 44.66 13.67 o -1 12 1 1236.18 1224.50 56.83 o 0 12 1 688.32 719.09 64.48 o 1 12 1 776.81 727.62 48.24 o 2 12 1 255.40 271.50 56.46 o 3 12 1 54.16 58.18 13.33 o -3 13 1 623.06 701.61 125.71 o -2 13 1 49.66 51.59 18.03 o -1 13 1 435.52 428.41 111.59 o 0 13 1 96.66 110.26 16.61 o 1 13 1 712.11 643.23 76.08 o 2 13 1 542.23 542.79 109.12 o 3 13 1 261.68 209.17 43.76 o -3 14 1 0.28 -10.36 23.99 o -2 14 1 109.46 155.24 25.34 o -1 14 1 1202.67 1352.29 182.67 o 0 14 1 245.13 257.57 41.73 o 1 14 1 208.82 219.11 46.52 o 2 14 1 241.58 331.36 65.42 o 3 14 1 86.54 62.28 28.70 o -3 15 1 87.94 68.50 25.08 o -2 15 1 38.46 19.62 15.09 o -1 15 1 24.23 16.84 8.41 o 0 15 1 290.13 206.37 39.96 o 1 15 1 693.56 621.20 98.07 o 2 15 1 3.17 25.66 15.95 o 3 15 1 130.03 100.35 35.33 o -2 16 1 20.00 24.30 20.11 o -1 16 1 136.36 105.28 37.68 o 0 16 1 123.96 106.18 17.46 o 1 16 1 52.97 38.40 22.04 o 2 16 1 26.94 32.96 17.84 o -2 17 1 20.18 40.25 16.80 o -1 17 1 25.38 7.28 14.89 o 0 17 1 27.19 11.06 12.02 o 1 17 1 51.60 76.15 15.27 o 2 17 1 19.76 49.55 17.74 o -1 18 1 178.44 147.63 48.33 o 1 18 1 149.97 88.30 31.10 o 1 -18 2 12.54 3.71 15.70 o 1 -17 2 69.92 84.54 26.80 o 2 -17 2 32.70 76.08 17.80 o 0 -16 2 406.49 510.87 107.63 o 1 -16 2 635.91 871.41 408.07 o 2 -16 2 157.22 276.49 50.51 o 0 -15 2 50.80 54.61 15.70 o 1 -15 2 93.74 141.28 38.97 o 2 -15 2 281.18 377.35 50.52 o 3 -15 2 48.05 56.63 23.10 o 0 -14 2 353.49 384.92 89.98 o 3 -14 2 1.31 13.79 13.39 o 0 -13 2 329.18 406.33 34.45 o 3 -13 2 136.82 228.50 52.24 o 4 -12 2 41.96 40.59 39.81 o -1 -11 2 1067.56 1144.42 53.70 o 3 -11 2 206.73 326.99 56.57 o 4 -11 2 84.99 187.04 47.23 o -1 -10 2 768.79 868.15 23.83 o 3 -10 2 32.78 30.10 28.78 o 4 -10 2 60.81 66.21 29.74 o -1 -9 2 989.77 1002.57 24.91 o 3 -9 2 445.13 524.66 65.39 o 4 -9 2 104.62 123.48 41.93 o -1 -8 2 38.54 42.70 9.90 o 3 -8 2 51.65 56.95 20.82 o 4 -8 2 61.99 71.53 28.85 o -1 -7 2 2337.08 2411.43 82.86 o 0 -7 2 1990.65 2058.26 72.77 o 3 -7 2 512.79 614.61 57.16 o 4 -7 2 7.66 16.32 10.12 o -1 -6 2 94.17 82.92 9.16 o 0 -6 2 14951.93 16018.00 107.15 o 3 -6 2 185.36 164.36 41.30 o 4 -6 2 255.10 244.73 70.95 o 5 -6 2 34.17 -2.58 15.87 o 0 -5 2 1628.87 1607.38 56.08 o 2 -5 2 2958.36 3016.79 62.12 o 3 -5 2 2408.34 2455.24 156.65 o 4 -5 2 24.05 20.46 8.16 o 5 -5 2 126.27 82.57 21.47 o -2 -4 2 2135.33 2558.46 82.45 o -1 -4 2 1166.22 882.63 48.27 o 0 -4 2 4332.87 4226.42 44.76 o 1 -4 2 7640.15 7491.15 73.79 o 2 -4 2 2700.94 2781.00 101.73 o 3 -4 2 123.45 141.60 35.05 o 4 -4 2 33.53 -2.95 7.26 o 5 -4 2 18.77 29.18 20.66 o -5 -3 2 36.82 51.42 20.40 o -3 -3 2 319.93 368.20 41.13 o -2 -3 2 3024.74 3567.84 45.63 o -1 -3 2 2066.86 1932.13 64.39 o 0 -3 2 2535.90 2447.02 80.86 o 1 -3 2 1822.43 1743.70 63.36 o 2 -3 2 2036.41 1961.78 76.30 o 3 -3 2 81.85 82.74 25.97 o 4 -3 2 298.30 270.88 65.51 o 5 -3 2 24.33 30.34 20.38 o -5 -2 2 19.87 26.68 17.32 o -4 -2 2 28.58 26.66 11.95 o -3 -2 2 660.79 695.18 87.64 o -2 -2 2 2696.65 2873.31 42.21 o -1 -2 2 3873.96 3899.24 35.84 o 1 -2 2 483.90 486.22 31.61 o 2 -2 2 810.11 843.57 52.71 o 3 -2 2 51.58 48.79 15.62 o 4 -2 2 292.34 252.50 75.88 o 5 -2 2 20.53 33.89 11.85 o -4 -1 2 897.22 966.65 113.63 o -3 -1 2 318.54 336.47 27.63 o -2 -1 2 4051.80 4354.53 60.03 o -1 -1 2 4389.69 4595.19 46.97 o 1 -1 2 495.54 507.32 30.63 o 2 -1 2 5255.89 5802.81 98.15 o 3 -1 2 1194.32 1221.85 90.44 o 4 -1 2 386.09 370.87 107.20 o 5 -1 2 56.78 54.63 15.51 o -4 0 2 224.29 193.32 40.12 o -3 0 2 103.39 117.12 22.50 o -2 0 2 1686.47 1779.27 74.97 o -1 0 2 9182.61 10044.98 75.17 o 0 0 2 2092.98 1860.50 73.49 o 1 0 2 21871.57 22269.24 130.04 o 2 0 2 397.55 436.37 37.60 o 3 0 2 768.98 823.07 54.76 o 4 0 2 88.29 76.66 23.92 o -4 1 2 891.35 937.03 124.31 o -3 1 2 291.34 324.89 37.81 o -2 1 2 4116.74 4342.14 73.65 o -1 1 2 4089.97 4550.69 61.45 o 0 1 2 4256.84 3708.87 51.46 o 1 1 2 473.88 535.19 33.48 o 2 1 2 5333.37 5746.77 111.58 o 3 1 2 1309.34 1402.68 81.67 o 4 1 2 375.20 363.87 87.01 o -5 2 2 18.22 8.91 9.59 o -4 2 2 35.55 34.18 8.75 o -3 2 2 722.62 772.36 38.99 o -2 2 2 2769.26 2904.22 65.92 o 0 2 2 7827.38 7166.51 69.07 o 1 2 2 439.86 448.54 29.18 o 2 2 2 776.95 800.57 40.33 o 3 2 2 48.86 61.87 10.81 o 4 2 2 301.38 272.16 69.78 o -5 3 2 32.06 27.97 19.98 o -4 3 2 178.46 178.96 40.35 o -3 3 2 285.61 341.98 75.98 o -2 3 2 2961.68 3384.50 86.64 o -1 3 2 1796.92 2007.52 74.27 o 0 3 2 2540.86 2251.79 81.84 o 1 3 2 1924.20 1847.75 53.21 o 2 3 2 1866.50 1903.91 56.06 o 3 3 2 71.30 89.14 13.88 o 4 3 2 299.01 252.31 36.97 o -5 4 2 18.84 10.15 10.03 o -4 4 2 31.09 65.87 16.86 o -3 4 2 44.03 48.55 19.42 o -2 4 2 2498.67 2754.91 139.32 o -1 4 2 892.43 845.17 52.69 o 0 4 2 4381.52 4369.56 36.74 o 1 4 2 7425.77 7327.66 87.62 o 2 4 2 2690.92 2731.14 98.96 o 3 4 2 116.29 110.02 20.48 o 4 4 2 27.02 -2.57 16.85 o -5 5 2 35.60 33.40 13.88 o -4 5 2 282.95 305.51 57.50 o -3 5 2 2304.23 2681.91 173.95 o -2 5 2 3550.85 3890.91 89.53 o 0 5 2 1573.89 1586.71 44.98 o 1 5 2 1641.21 1585.10 43.56 o 2 5 2 2830.93 2736.19 76.34 o 3 5 2 2440.36 2477.36 119.88 o 4 5 2 38.25 44.78 10.31 o -5 6 2 4.43 17.00 17.41 o -4 6 2 32.26 39.45 12.37 o -3 6 2 1063.29 1171.74 98.61 o -1 6 2 85.35 105.67 22.75 o 0 6 2 14350.16 15696.18 88.41 o 1 6 2 1948.59 2046.89 54.15 o 2 6 2 292.57 314.89 37.14 o 3 6 2 204.94 182.99 38.43 o 4 6 2 256.88 254.54 65.80 o -5 7 2 6.77 -10.99 18.95 o -4 7 2 499.43 541.52 112.84 o -3 7 2 755.92 776.25 144.22 o -2 7 2 747.17 774.03 62.39 o -1 7 2 2293.93 2427.39 95.81 o 0 7 2 2135.10 2144.65 57.51 o 1 7 2 690.20 706.99 42.33 o 2 7 2 1178.06 1176.89 47.36 o 3 7 2 500.91 473.15 103.20 o 4 7 2 7.18 8.89 21.51 o -4 8 2 81.18 50.83 23.87 o -3 8 2 262.51 316.69 72.21 o -2 8 2 284.69 308.58 56.09 o -1 8 2 31.87 55.27 15.08 o 0 8 2 711.51 694.62 37.26 o 1 8 2 1414.03 1458.64 43.35 o 2 8 2 2346.89 2260.37 119.57 o 4 8 2 57.69 27.38 17.93 o -4 9 2 44.22 15.13 29.50 o -2 9 2 46.92 72.99 24.58 o -1 9 2 1038.05 1037.35 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