#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:41:49 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181913 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/12/2241298.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_2241298 _cell_angle_alpha 90.000 _cell_angle_beta 91.902 _cell_angle_gamma 90.000 _cell_length_a 6.8278 _cell_length_b 11.8371 _cell_length_c 24.0791 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8031 _cod_data_source_file bg2571Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 353.66 377.96 17.75 o 4 0 0 15.77 110.74 108.04 o 6 0 0 431.97 473.44 31.79 o 8 0 0 1027.77 1185.38 110.95 o 1 1 0 29632.68 30162.47 951.37 o 3 1 0 1868.95 1879.43 55.03 o 5 1 0 67.68 61.27 7.58 o 7 1 0 17.26 1.71 21.15 o 0 2 0 127.75 136.96 8.65 o 2 2 0 1522.34 1436.10 49.97 o 4 2 0 158.68 168.59 12.86 o 6 2 0 172.21 196.24 22.97 o 8 2 0 32.45 13.39 17.04 o 1 3 0 244.46 206.33 8.23 o 3 3 0 67.77 57.30 18.56 o 5 3 0 2615.78 2612.45 97.27 o 7 3 0 190.78 175.75 26.32 o 0 4 0 1340.41 1273.52 65.23 o 2 4 0 79.09 113.82 6.31 o 4 4 0 387.42 418.30 18.93 o 6 4 0 1989.91 1961.15 125.63 o 8 4 0 0.42 21.46 15.38 o 1 5 0 286.46 283.66 11.98 o 3 5 0 3116.66 3148.69 117.30 o 5 5 0 105.85 118.49 11.73 o 7 5 0 192.64 134.76 22.54 o 0 6 0 1324.86 1399.53 100.86 o 2 6 0 31.04 14.91 3.15 o 4 6 0 1.90 0.61 3.47 o 6 6 0 10.38 5.78 5.84 o 1 7 0 119.76 116.09 7.99 o 3 7 0 135.08 134.19 14.51 o 5 7 0 47.23 29.21 15.08 o 7 7 0 24.51 19.35 17.50 o 0 8 0 29.06 38.70 8.48 o 2 8 0 108.95 124.77 8.85 o 4 8 0 31.90 36.85 7.15 o 6 8 0 0.05 -2.79 6.72 o 1 9 0 120.70 142.03 10.14 o 3 9 0 617.02 636.93 31.49 o 5 9 0 96.92 69.20 24.73 o 0 10 0 22.80 46.24 10.11 o 2 10 0 10.24 15.53 5.29 o 4 10 0 1013.96 1041.91 58.45 o 6 10 0 319.17 405.56 45.19 o 1 11 0 32.73 30.75 7.07 o 3 11 0 17.64 13.16 7.74 o 5 11 0 3.35 13.02 23.76 o 0 12 0 1256.50 1246.72 95.37 o 2 12 0 254.91 282.41 26.96 o 4 12 0 12.50 21.32 35.98 o 1 13 0 163.40 161.08 32.34 o 3 13 0 20.53 3.43 16.61 o 0 14 0 184.21 148.51 23.40 o 2 14 0 1.08 -1.72 13.39 o -7 1 1 188.65 194.67 65.09 o -5 1 1 286.45 295.26 29.72 o -3 1 1 549.72 598.73 20.14 o -1 1 1 108.38 86.54 5.60 o 1 1 1 2037.09 1874.61 68.69 o 3 1 1 1042.00 973.70 37.41 o 5 1 1 247.64 267.44 17.01 o 7 1 1 87.63 107.64 19.34 o -8 2 1 11.30 20.58 15.24 o -6 2 1 607.12 623.19 46.00 o -4 2 1 586.63 569.45 26.12 o -2 2 1 270.40 251.56 10.85 o 0 2 1 32.17 24.24 3.58 o 2 2 1 9216.69 8775.56 316.64 o 4 2 1 3.14 -0.30 3.16 o 6 2 1 2427.84 2486.72 142.40 o 8 2 1 0.02 -1.07 13.69 o -7 3 1 24.18 18.82 14.55 o -5 3 1 375.23 430.50 19.78 o -3 3 1 290.43 319.07 14.49 o -1 3 1 1878.98 1747.00 52.43 o 1 3 1 24.82 17.40 3.14 o 3 3 1 2102.50 2135.76 79.77 o 5 3 1 3034.76 2986.95 111.17 o 7 3 1 69.03 44.16 30.05 o -8 4 1 39.74 76.49 20.31 o -6 4 1 22.69 -4.28 10.92 o -4 4 1 86.78 107.78 18.63 o -2 4 1 58.10 57.78 4.69 o 0 4 1 14.24 14.99 2.71 o 2 4 1 1042.15 1060.30 36.41 o 4 4 1 364.11 312.41 15.35 o 6 4 1 27.15 16.70 11.25 o 8 4 1 19.95 0.96 14.51 o -7 5 1 376.50 338.31 36.31 o -5 5 1 32.29 31.57 10.74 o -3 5 1 2916.88 2884.41 89.05 o -1 5 1 189.40 203.69 9.34 o 1 5 1 213.70 227.99 11.74 o 3 5 1 70.43 74.29 5.70 o 5 5 1 10.29 11.03 4.62 o 7 5 1 1.17 -11.63 11.63 o -6 6 1 35.63 27.28 8.94 o -4 6 1 11.44 2.67 7.16 o -2 6 1 948.92 1013.84 36.04 o 0 6 1 5318.61 5769.55 234.30 o 2 6 1 47.38 57.37 5.85 o 4 6 1 92.57 93.84 8.19 o 6 6 1 38.57 50.85 9.21 o -7 7 1 7.59 17.28 22.65 o -5 7 1 25.89 22.27 13.48 o -3 7 1 2135.43 1920.41 75.56 o -1 7 1 807.55 898.88 35.36 o 1 7 1 1622.75 1677.42 70.66 o 3 7 1 402.41 431.01 21.64 o 5 7 1 3.06 -0.11 5.27 o 7 7 1 1.16 -7.82 15.26 o -6 8 1 0.33 0.11 6.77 o -4 8 1 1146.40 1087.86 56.54 o -2 8 1 0.02 -1.15 3.48 o 0 8 1 6.81 5.85 3.60 o 2 8 1 4.95 0.48 3.51 o 4 8 1 83.97 73.08 8.70 o 6 8 1 2.10 13.76 9.31 o -5 9 1 819.61 837.69 48.00 o -3 9 1 141.35 137.69 12.51 o -1 9 1 13.39 14.66 4.45 o 1 9 1 4.95 -1.21 3.76 o 3 9 1 3373.49 3439.45 132.41 o 5 9 1 9.65 -4.01 11.52 o -6 10 1 239.20 262.59 23.83 o -4 10 1 390.66 351.84 25.89 o -2 10 1 7.92 0.30 4.06 o 0 10 1 42.91 39.80 6.89 o 2 10 1 0.06 -0.74 9.44 o 4 10 1 1071.86 1027.01 77.95 o 6 10 1 192.36 260.25 23.97 o -5 11 1 72.07 42.75 11.79 o -3 11 1 168.79 161.55 18.77 o -1 11 1 0.11 -4.27 4.27 o 1 11 1 356.95 364.45 21.26 o 3 11 1 389.44 423.26 27.76 o 5 11 1 13.20 17.02 10.60 o -4 12 1 1.75 3.60 18.87 o -2 12 1 18.23 9.36 8.14 o 0 12 1 383.99 406.04 26.18 o 2 12 1 580.47 540.38 63.96 o 4 12 1 1.84 14.18 9.35 o -3 13 1 133.32 163.61 43.88 o -1 13 1 535.78 514.82 34.98 o 1 13 1 22.66 15.02 8.66 o 3 13 1 160.75 172.27 21.72 o -2 14 1 2.99 5.44 26.79 o 0 14 1 42.86 68.28 11.32 o 2 14 1 29.28 22.79 13.08 o -8 0 2 50.10 52.87 24.19 o -6 0 2 0.87 173.24 172.48 o -4 0 2 1.95 0.67 6.64 o -2 0 2 101.22 86.04 17.37 o 2 0 2 206.27 220.11 10.59 o 4 0 2 134.42 105.89 7.09 o 6 0 2 265.35 275.52 22.70 o 8 0 2 1208.31 1350.57 122.63 o -7 1 2 225.88 260.87 28.97 o -5 1 2 80.05 76.00 46.05 o -3 1 2 2446.22 2541.69 79.25 o -1 1 2 988.35 866.39 30.55 o 1 1 2 1083.35 1029.28 38.24 o 3 1 2 0.01 -0.69 1.94 o 5 1 2 427.81 413.61 19.61 o 7 1 2 302.02 350.64 48.31 o -8 2 2 395.65 429.45 42.56 o -6 2 2 230.70 277.66 28.01 o -4 2 2 307.02 403.49 16.12 o -2 2 2 224.57 190.88 8.42 o 0 2 2 17123.69 16000.28 521.34 o 2 2 2 5050.24 4669.76 169.98 o 4 2 2 4.69 3.60 2.38 o 6 2 2 2755.86 3034.52 133.44 o 8 2 2 24.44 24.71 15.30 o -7 3 2 293.58 221.41 26.85 o -5 3 2 845.39 907.43 42.25 o -3 3 2 141.63 158.31 10.50 o -1 3 2 1549.05 1438.14 41.16 o 1 3 2 356.77 333.73 12.29 o 3 3 2 12115.40 13010.05 468.94 o 5 3 2 827.13 816.46 33.38 o 7 3 2 0.56 -1.31 10.17 o -8 4 2 100.18 134.25 42.86 o -6 4 2 84.70 58.64 14.76 o -4 4 2 311.80 324.60 17.42 o -2 4 2 576.99 511.56 20.90 o 0 4 2 3893.66 3501.83 112.04 o 2 4 2 1097.26 1025.60 35.24 o 4 4 2 149.96 165.62 10.60 o 6 4 2 388.88 327.52 46.40 o 8 4 2 4.18 -19.20 19.20 o -7 5 2 1.90 2.61 12.22 o -5 5 2 58.13 67.96 14.87 o -3 5 2 1111.71 1176.12 43.74 o -1 5 2 1748.55 1649.58 50.61 o 1 5 2 24.20 32.08 3.59 o 3 5 2 0.00 -0.73 2.60 o 5 5 2 10.05 4.55 4.10 o 7 5 2 0.01 -9.41 11.49 o -6 6 2 37.95 38.51 19.38 o -4 6 2 93.89 117.62 11.44 o -2 6 2 0.36 -3.28 6.01 o 0 6 2 519.72 591.62 26.83 o 2 6 2 0.48 2.91 3.08 o 4 6 2 34.45 38.95 14.65 o 6 6 2 54.16 41.76 15.61 o -7 7 2 0.84 6.39 16.56 o -5 7 2 319.56 371.94 26.62 o -3 7 2 4468.87 4390.48 145.24 o -1 7 2 3687.26 4065.82 205.40 o 1 7 2 1100.39 1112.62 47.64 o 3 7 2 487.27 518.59 25.07 o 5 7 2 119.02 106.53 12.46 o 7 7 2 37.38 22.33 17.83 o -6 8 2 49.02 76.67 12.15 o -4 8 2 3903.30 3769.84 168.32 o -2 8 2 154.08 168.61 13.54 o 0 8 2 121.58 143.00 14.64 o 2 8 2 214.10 194.45 11.33 o 4 8 2 24.41 31.32 6.37 o 6 8 2 13.40 23.31 17.75 o -5 9 2 175.40 175.19 17.73 o -3 9 2 405.11 411.32 23.24 o -1 9 2 50.84 58.37 7.15 o 1 9 2 200.97 240.42 14.79 o 3 9 2 10.28 10.57 10.56 o 5 9 2 53.90 29.88 8.96 o -6 10 2 127.75 123.80 16.00 o -4 10 2 4.76 1.81 17.42 o -2 10 2 0.00 -3.42 8.34 o 0 10 2 12.24 11.45 6.71 o 2 10 2 1650.74 1729.67 67.02 o 4 10 2 13.61 13.05 6.88 o 6 10 2 112.71 127.70 34.98 o -5 11 2 126.79 149.38 38.67 o -3 11 2 555.26 574.49 55.74 o -1 11 2 0.86 3.59 4.72 o 1 11 2 392.17 398.22 22.65 o 3 11 2 403.92 433.35 28.18 o 5 11 2 16.22 0.03 9.16 o -4 12 2 44.34 51.82 27.43 o -2 12 2 559.42 596.78 42.92 o 0 12 2 8.06 13.08 10.73 o 2 12 2 272.85 285.15 23.31 o 4 12 2 13.84 10.56 11.24 o -3 13 2 1.55 -7.35 7.94 o -1 13 2 55.80 38.86 8.84 o 1 13 2 24.81 29.90 8.02 o 3 13 2 0.02 -9.09 9.09 o -2 14 2 21.42 19.40 10.18 o 0 14 2 0.07 -6.90 6.90 o 2 14 2 0.28 -9.36 9.36 o -7 1 3 333.39 371.05 35.60 o -5 1 3 60.14 65.80 11.65 o -3 1 3 4094.68 4254.78 143.66 o -1 1 3 10769.81 9699.50 346.09 o 1 1 3 76.81 78.41 4.85 o 3 1 3 535.81 505.68 20.30 o 5 1 3 1841.68 1877.63 71.57 o 7 1 3 135.27 162.95 15.70 o -8 2 3 486.58 504.90 45.91 o -6 2 3 1166.39 1011.50 146.33 o -4 2 3 399.20 529.90 32.81 o -2 2 3 27.07 29.46 2.86 o 0 2 3 3398.71 3143.91 106.18 o 2 2 3 7256.74 6961.32 251.95 o 4 2 3 122.34 130.95 8.31 o 6 2 3 154.85 149.25 17.77 o 8 2 3 21.65 11.63 17.72 o -7 3 3 550.41 580.68 48.42 o -5 3 3 950.76 942.50 43.44 o -3 3 3 405.99 341.25 14.37 o -1 3 3 7.15 5.44 2.16 o 1 3 3 709.03 673.00 21.96 o 3 3 3 4359.80 4589.51 168.31 o 5 3 3 54.26 49.12 5.59 o 7 3 3 10.58 10.45 8.22 o -8 4 3 16.22 -2.08 25.66 o -6 4 3 1303.05 1331.83 191.79 o -4 4 3 13.56 25.26 14.93 o -2 4 3 34.36 38.27 3.95 o 0 4 3 16.85 18.21 2.61 o 2 4 3 2559.33 2514.21 82.76 o 4 4 3 24.72 7.58 8.19 o 6 4 3 347.20 343.18 33.02 o -7 5 3 122.04 115.83 22.05 o -5 5 3 121.91 119.00 14.71 o -3 5 3 14.11 15.77 7.50 o -1 5 3 388.42 431.67 17.86 o 1 5 3 428.74 383.42 16.51 o 3 5 3 40.67 37.74 9.44 o 5 5 3 12.35 3.13 3.96 o 7 5 3 27.33 45.71 16.41 o -6 6 3 2.02 4.19 11.19 o -4 6 3 2.62 6.54 7.89 o -2 6 3 214.94 212.42 10.76 o 0 6 3 123.70 142.38 9.07 o 2 6 3 245.00 230.37 10.84 o 4 6 3 68.68 74.80 11.88 o 6 6 3 28.22 8.94 13.90 o -7 7 3 7.73 -2.74 14.81 o -5 7 3 11.40 16.04 6.62 o -3 7 3 474.05 426.77 18.89 o -1 7 3 466.17 466.29 26.00 o 1 7 3 2080.46 2122.79 88.13 o 3 7 3 164.47 169.86 16.88 o 5 7 3 0.44 -0.13 10.51 o 7 7 3 2.24 -14.16 14.16 o -6 8 3 40.57 51.82 28.12 o -4 8 3 363.29 419.69 27.28 o -2 8 3 10.74 2.64 6.47 o 0 8 3 1121.84 1194.13 52.30 o 2 8 3 202.64 220.19 12.78 o 4 8 3 22.29 16.17 13.05 o 6 8 3 38.03 23.96 16.79 o -5 9 3 169.48 173.55 21.31 o -3 9 3 133.20 152.33 15.54 o -1 9 3 20.77 30.79 5.61 o 1 9 3 90.71 121.34 9.98 o 3 9 3 5595.93 5490.91 206.04 o 5 9 3 155.07 137.28 19.22 o -6 10 3 60.18 54.29 12.04 o -4 10 3 0.95 4.01 11.07 o -2 10 3 6.96 -4.65 8.91 o 0 10 3 66.98 55.77 7.95 o 2 10 3 4236.12 4425.93 190.05 o 4 10 3 144.18 149.33 14.06 o 6 10 3 82.73 70.77 17.50 o -5 11 3 104.76 111.04 22.36 o -3 11 3 462.79 482.75 96.00 o -1 11 3 127.53 126.13 23.64 o 1 11 3 410.06 423.89 31.23 o 3 11 3 66.02 66.27 24.29 o 5 11 3 2.48 7.61 10.07 o -4 12 3 12.46 5.28 10.54 o -2 12 3 1148.11 1232.68 77.26 o 0 12 3 79.02 99.11 32.29 o 2 12 3 93.15 105.08 14.30 o 4 12 3 19.70 19.62 10.98 o -3 13 3 323.07 381.18 32.48 o -1 13 3 184.01 164.55 17.80 o 1 13 3 8.70 1.58 6.68 o 3 13 3 157.87 174.71 39.51 o -2 14 3 144.58 130.16 33.68 o 0 14 3 34.58 53.67 10.66 o 2 14 3 29.01 8.17 12.77 o -8 0 4 278.39 385.04 55.37 o -6 0 4 4.20 -10.12 10.12 o -4 0 4 435.45 582.65 39.18 o -2 0 4 34582.25 36833.20 2150.72 o 0 0 4 8346.36 7693.54 463.50 o 2 0 4 482.54 476.87 21.46 o 4 0 4 52.21 57.09 6.79 o 6 0 4 5019.96 5085.20 265.01 o 8 0 4 868.55 1310.92 118.94 o -7 1 4 177.34 137.04 77.94 o -5 1 4 4.55 3.74 4.71 o -3 1 4 8747.57 8722.64 288.55 o -1 1 4 3764.41 3514.83 127.90 o 1 1 4 4.07 7.57 3.23 o 3 1 4 48.36 92.57 20.61 o 5 1 4 403.63 396.72 24.37 o 7 1 4 3.10 2.00 6.86 o -8 2 4 124.41 120.99 22.47 o -6 2 4 18.57 -4.36 11.51 o -4 2 4 24.19 21.78 8.35 o -2 2 4 123.75 119.99 7.39 o 0 2 4 885.43 860.67 28.22 o 2 2 4 11.11 15.72 2.88 o 4 2 4 3.22 4.13 2.74 o 6 2 4 83.83 86.41 8.81 o 8 2 4 10.90 20.11 15.30 o -7 3 4 91.65 133.87 34.17 o -5 3 4 242.34 219.63 14.04 o -3 3 4 27.00 23.49 5.92 o -1 3 4 131.23 131.55 6.73 o 1 3 4 13.78 15.27 2.62 o 3 3 4 1887.93 2014.47 75.82 o 5 3 4 59.40 59.85 6.23 o 7 3 4 26.24 26.80 9.43 o -8 4 4 162.76 218.13 44.22 o -6 4 4 1804.52 1823.31 171.85 o -4 4 4 1289.29 1293.22 51.02 o -2 4 4 54.63 54.72 4.67 o 0 4 4 114.88 108.24 5.32 o 2 4 4 2077.69 2402.53 78.91 o 4 4 4 160.81 143.14 9.73 o 6 4 4 0.90 1.87 6.33 o -7 5 4 12.06 -2.44 13.29 o -5 5 4 263.18 268.67 18.10 o -3 5 4 909.60 942.89 35.41 o -1 5 4 6395.23 6520.06 188.31 o 1 5 4 11.61 11.82 2.76 o 3 5 4 8.11 8.06 3.43 o 5 5 4 0.10 -4.30 4.30 o 7 5 4 24.52 29.30 15.94 o -6 6 4 0.97 2.45 6.28 o -4 6 4 4.07 -2.46 20.35 o -2 6 4 229.50 226.25 13.77 o 0 6 4 261.84 293.09 13.02 o 2 6 4 109.62 119.42 10.20 o 4 6 4 16.47 14.82 4.74 o 6 6 4 888.20 851.33 62.45 o -7 7 4 33.78 43.75 21.04 o -5 7 4 20.40 22.46 17.83 o -3 7 4 2.59 -0.22 3.76 o -1 7 4 26.42 43.40 5.69 o 1 7 4 0.08 -2.20 2.20 o 3 7 4 411.55 386.86 20.07 o 5 7 4 22.17 8.91 5.67 o 7 7 4 4.84 -0.11 25.09 o -6 8 4 10.72 30.94 9.55 o -4 8 4 1666.94 1691.06 80.77 o -2 8 4 33.94 52.00 13.81 o 0 8 4 1090.39 1226.88 53.73 o 2 8 4 509.85 513.85 22.63 o 4 8 4 1257.33 1217.02 51.92 o 6 8 4 46.80 24.33 9.37 o -5 9 4 163.61 183.86 18.23 o -3 9 4 177.44 221.57 30.75 o -1 9 4 227.09 207.93 13.98 o 1 9 4 665.28 771.24 35.54 o 3 9 4 1412.86 1487.61 61.93 o 5 9 4 225.56 209.29 20.28 o -6 10 4 128.45 155.65 19.56 o -4 10 4 229.60 204.23 19.38 o -2 10 4 0.26 -4.96 4.96 o 0 10 4 5.43 7.28 4.54 o 2 10 4 701.80 722.97 38.65 o 4 10 4 703.69 739.68 37.11 o 6 10 4 0.23 -11.08 11.08 o -5 11 4 20.43 11.47 8.53 o -3 11 4 15.74 32.34 9.08 o -1 11 4 146.69 122.64 12.05 o 1 11 4 1.08 2.40 5.06 o 3 11 4 22.84 36.92 9.54 o 5 11 4 8.36 1.77 10.76 o -4 12 4 64.58 46.29 13.12 o -2 12 4 1062.61 1116.87 55.60 o 0 12 4 13.10 8.69 5.72 o 2 12 4 15.90 2.34 8.40 o 4 12 4 4.02 -4.62 10.89 o -3 13 4 494.16 508.35 84.78 o -1 13 4 11.36 7.82 7.52 o 1 13 4 5.57 9.44 9.16 o 3 13 4 0.00 -8.65 8.65 o -2 14 4 67.18 71.50 14.24 o 0 14 4 198.78 170.88 32.84 o 2 14 4 10.90 -1.06 11.57 o -7 1 5 67.00 52.45 28.71 o -5 1 5 1.02 -2.97 9.05 o -3 1 5 0.64 -0.70 3.46 o -1 1 5 48124.07 54541.44 1716.92 o 1 1 5 2599.37 2286.69 83.73 o 3 1 5 415.95 454.96 21.42 o 5 1 5 2.07 0.45 3.67 o 7 1 5 67.86 62.65 15.02 o -8 2 5 70.54 41.62 38.77 o -6 2 5 89.44 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