#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240662.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_2240662 _cell_angle_alpha 85.309 _cell_angle_beta 89.164 _cell_angle_gamma 70.645 _cell_length_a 6.74350 _cell_length_b 7.30120 _cell_length_c 28.0740 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file lh57623bsup4.hkl _cod_data_source_block 3b #BEGIN Tags that were not found in dictionaries: _shelx_title ' 121 R = 0.06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.52 _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' 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 1 0 0 229.86 236.68 6.69 o 2 0 0 196.77 224.38 7.82 o 3 0 0 2676.60 2492.68 104.35 o 4 0 0 6.04 6.07 3.15 o 5 0 0 996.26 1010.91 26.08 o 6 0 0 326.78 333.01 39.57 o 7 0 0 718.23 778.38 87.28 o 8 0 0 769.91 882.08 114.14 o -7 1 0 74.86 83.41 13.39 o -6 1 0 138.87 169.83 20.53 o -5 1 0 8173.70 8580.66 65.68 o -4 1 0 431.71 453.06 17.30 o -3 1 0 1649.42 1697.60 64.68 o -2 1 0 2584.51 2655.17 33.77 o -1 1 0 119.14 195.23 14.85 o 0 1 0 575.63 531.44 7.40 o 1 1 0 551.00 564.72 9.97 o 2 1 0 2046.41 1887.34 32.17 o 3 1 0 2425.69 2173.71 131.84 o 4 1 0 0.28 17.11 3.84 o 5 1 0 16.09 15.53 4.77 o 6 1 0 254.86 306.59 36.06 o 7 1 0 0.17 24.72 7.88 o 8 1 0 13.77 29.72 7.82 o -7 2 0 59.90 50.88 10.50 o -6 2 0 369.90 354.54 39.61 o -5 2 0 322.73 324.77 13.86 o -4 2 0 803.55 777.30 35.15 o -3 2 0 3331.68 3227.08 254.70 o -2 2 0 1697.16 1490.20 41.42 o -1 2 0 3.46 9.31 1.44 o 0 2 0 6022.42 6086.44 40.74 o 1 2 0 2238.18 2049.77 55.34 o 2 2 0 1824.87 1679.90 37.04 o 3 2 0 452.58 431.81 53.17 o 4 2 0 1623.95 1435.78 116.04 o 5 2 0 3198.51 3314.60 262.58 o 6 2 0 2.57 32.25 9.01 o 7 2 0 591.01 604.59 44.69 o 8 2 0 409.95 516.30 76.80 o -6 3 0 182.47 189.90 22.27 o -5 3 0 814.67 834.16 43.19 o -4 3 0 373.40 349.50 12.94 o -3 3 0 36.14 56.87 3.01 o -2 3 0 24.64 54.71 7.62 o -1 3 0 3195.84 2918.85 166.91 o 0 3 0 979.41 904.47 17.68 o 1 3 0 38.35 38.14 7.61 o 2 3 0 7143.18 6860.18 196.17 o 4 3 0 629.31 565.67 14.97 o 5 3 0 646.34 693.20 47.58 o 6 3 0 68.87 62.85 12.01 o 7 3 0 306.74 331.27 47.99 o 8 3 0 197.67 271.99 32.13 o -6 4 0 159.92 170.31 18.59 o -5 4 0 56.23 59.12 5.65 o -4 4 0 270.42 255.72 22.11 o -3 4 0 4802.02 4800.31 84.39 o -2 4 0 2623.61 2561.17 118.59 o -1 4 0 219.71 242.32 13.78 o 0 4 0 31.44 60.05 8.00 o 1 4 0 479.02 572.83 30.99 o 2 4 0 17.25 31.49 8.54 o 3 4 0 112.83 118.03 8.45 o 4 4 0 717.63 666.13 31.04 o 5 4 0 3935.46 3981.05 53.27 o 6 4 0 693.08 738.42 54.97 o 7 4 0 210.64 193.14 29.75 o 8 4 0 248.47 310.03 48.43 o -5 5 0 63.27 48.29 8.85 o -4 5 0 618.59 599.91 36.34 o -3 5 0 67.58 70.33 15.59 o -2 5 0 62.72 82.77 6.62 o -1 5 0 1162.00 1257.90 47.38 o 0 5 0 2701.75 2898.52 96.93 o 1 5 0 388.12 486.01 18.68 o 2 5 0 759.78 925.55 58.27 o 3 5 0 472.66 546.68 37.31 o 4 5 0 138.94 170.93 8.36 o 5 5 0 50.28 52.63 6.42 o 6 5 0 75.42 93.20 8.17 o 7 5 0 398.85 522.71 44.23 o 8 5 0 683.64 828.91 52.96 o -4 6 0 23.28 10.06 5.32 o -3 6 0 838.40 797.97 45.03 o -2 6 0 61.78 81.09 9.03 o -1 6 0 130.41 147.95 9.80 o 0 6 0 34.81 31.21 4.12 o 1 6 0 175.37 197.97 10.60 o 2 6 0 2552.04 2480.40 125.40 o 3 6 0 2536.24 2548.21 93.24 o 4 6 0 1095.30 1220.99 76.21 o 5 6 0 945.56 921.09 63.95 o 6 6 0 337.81 286.79 49.89 o 7 6 0 43.27 60.02 7.90 o 8 6 0 0.22 0.52 7.52 o -3 7 0 471.82 451.28 52.90 o -2 7 0 624.80 537.51 41.24 o -1 7 0 994.68 1008.26 66.75 o 0 7 0 2108.10 2048.88 153.64 o 1 7 0 132.96 144.49 11.75 o 2 7 0 34.76 25.31 3.84 o 3 7 0 16.40 26.92 5.36 o 4 7 0 576.39 605.74 52.42 o 5 7 0 24.49 24.28 7.56 o 6 7 0 1.43 2.94 3.97 o 7 7 0 227.41 239.48 30.70 o -1 8 0 177.46 126.39 14.67 o 0 8 0 55.30 43.30 7.43 o 1 8 0 246.39 196.99 26.06 o 2 8 0 1019.82 896.16 69.83 o 3 8 0 326.59 276.64 43.78 o 4 8 0 40.07 36.09 8.46 o 5 8 0 74.31 70.83 11.55 o 6 8 0 162.08 123.69 19.17 o 1 9 0 0.72 4.60 4.33 o 2 9 0 0.86 11.64 4.73 o 3 9 0 28.91 29.14 12.15 o 4 9 0 257.21 180.06 31.15 o 5 9 0 368.12 248.48 58.70 o -5 -9 1 12.12 2.38 5.93 o -4 -9 1 51.90 32.08 6.15 o -3 -9 1 5.02 8.18 5.46 o -2 -9 1 48.22 43.98 7.58 o -1 -9 1 365.22 322.22 43.49 o -6 -8 1 388.38 308.24 47.60 o -5 -8 1 344.77 370.66 59.71 o -4 -8 1 205.34 138.08 26.18 o -3 -8 1 45.64 43.68 5.98 o -2 -8 1 53.95 50.25 7.06 o -1 -8 1 143.92 126.73 15.50 o 0 -8 1 71.51 57.58 8.18 o 1 -8 1 83.73 86.19 7.74 o -7 -7 1 14.76 15.24 6.19 o -6 -7 1 57.37 51.74 7.62 o -5 -7 1 20.75 23.82 2.69 o -4 -7 1 1131.79 1059.42 73.07 o -3 -7 1 1106.16 1003.13 60.41 o -2 -7 1 29.44 27.33 3.48 o -1 -7 1 563.53 540.95 36.72 o 0 -7 1 33.80 34.36 5.42 o 1 -7 1 30.24 33.52 7.82 o 2 -7 1 6.33 7.15 4.56 o 3 -7 1 117.39 112.46 14.84 o -8 -6 1 206.79 235.44 23.73 o -7 -6 1 10.60 22.88 4.92 o -6 -6 1 702.57 555.45 60.78 o -5 -6 1 353.01 348.31 30.30 o -4 -6 1 141.82 168.14 12.65 o -3 -6 1 35.74 61.71 7.20 o -2 -6 1 460.96 510.11 71.88 o -1 -6 1 1390.74 1539.60 61.79 o 0 -6 1 2.64 6.86 3.76 o 1 -6 1 450.12 490.89 25.49 o 2 -6 1 668.92 666.77 45.59 o 3 -6 1 247.19 217.12 28.92 o 4 -6 1 3.53 3.86 9.85 o -8 -5 1 4.09 12.44 7.10 o -7 -5 1 14.15 16.41 5.15 o -6 -5 1 876.03 1002.15 31.19 o -5 -5 1 24.06 35.01 5.60 o -4 -5 1 893.08 875.72 34.75 o -3 -5 1 3535.57 3498.61 100.99 o -2 -5 1 320.05 317.09 14.18 o -1 -5 1 312.42 415.72 16.24 o 0 -5 1 9.96 32.73 4.82 o 1 -5 1 650.04 813.81 35.93 o 2 -5 1 208.79 263.54 17.37 o 3 -5 1 416.02 406.86 19.71 o 4 -5 1 1630.51 1705.07 75.61 o 5 -5 1 72.46 76.92 7.91 o -8 -4 1 459.40 535.23 77.74 o -7 -4 1 19.35 24.78 6.78 o -5 -4 1 19.28 27.33 3.67 o -4 -4 1 358.81 366.72 26.14 o -3 -4 1 2603.06 2825.90 49.13 o -2 -4 1 882.66 875.34 38.82 o -1 -4 1 9144.18 9246.55 127.89 o 0 -4 1 2848.15 2852.69 41.80 o 1 -4 1 2.36 5.72 1.64 o 2 -4 1 216.40 237.03 10.79 o 3 -4 1 77.59 82.96 11.53 o 4 -4 1 206.52 178.50 9.84 o 5 -4 1 91.03 87.08 11.34 o 6 -4 1 586.18 541.27 52.34 o -8 -3 1 40.62 67.82 10.78 o -7 -3 1 523.37 585.39 52.10 o -6 -3 1 1948.57 2136.50 108.54 o -5 -3 1 1550.49 1631.65 54.87 o -4 -3 1 246.11 300.38 30.49 o -2 -3 1 705.80 723.00 57.79 o -1 -3 1 784.40 828.69 19.98 o 0 -3 1 1429.90 1388.97 26.57 o 1 -3 1 5819.63 5834.78 93.61 o 2 -3 1 781.39 809.70 36.77 o 3 -3 1 464.69 531.09 19.19 o 4 -3 1 1552.73 1532.16 58.42 o 5 -3 1 13.31 26.53 4.68 o 6 -3 1 0.16 6.48 6.79 o -8 -2 1 62.09 64.01 10.83 o -7 -2 1 2.73 19.86 6.48 o -6 -2 1 922.19 1059.29 51.51 o -5 -2 1 416.36 367.47 27.87 o -4 -2 1 4065.45 3969.19 47.10 o -3 -2 1 1086.95 935.80 67.44 o -2 -2 1 285.25 316.49 29.23 o -1 -2 1 21477.15 22000.92 232.46 o 0 -2 1 7463.83 8533.83 82.54 o 1 -2 1 200.74 258.44 14.87 o 2 -2 1 803.76 856.75 44.13 o 3 -2 1 1874.87 1680.64 39.73 o 4 -2 1 2197.36 2140.84 49.60 o 5 -2 1 584.56 569.69 24.62 o 6 -2 1 152.48 169.15 22.44 o 7 -2 1 680.01 769.22 43.86 o -8 -1 1 4.93 12.89 8.38 o -7 -1 1 469.86 529.20 40.78 o -6 -1 1 4756.29 5013.09 249.07 o -5 -1 1 205.84 144.44 52.20 o -4 -1 1 43.56 79.76 10.67 o -3 -1 1 43.96 61.98 3.09 o -2 -1 1 2451.20 2199.29 31.69 o -1 -1 1 2333.74 2469.69 32.28 o 0 -1 1 100.82 164.87 9.10 o 1 -1 1 5116.47 5056.93 48.92 o 2 -1 1 11103.40 10903.36 79.44 o 3 -1 1 1705.41 1624.76 78.32 o 4 -1 1 22.92 37.32 2.38 o 5 -1 1 1224.32 1370.49 67.00 o 6 -1 1 1723.38 1761.52 32.47 o 7 -1 1 157.04 170.68 28.28 o -8 0 1 35.80 64.04 11.23 o -7 0 1 220.82 277.24 47.41 o -6 0 1 2673.43 1275.20 80.13 o -5 0 1 2.54 11.27 2.19 o -4 0 1 3647.40 3466.06 52.87 o -3 0 1 5051.04 4684.61 67.24 o -2 0 1 5210.03 5009.17 44.01 o -1 0 1 4443.28 4351.50 52.51 o 1 0 1 11727.00 11679.17 79.35 o 2 0 1 2143.83 2218.73 22.53 o 3 0 1 2722.79 2469.36 50.67 o 4 0 1 5110.40 5051.09 90.30 o 5 0 1 2010.84 1815.19 16.59 o 6 0 1 918.81 1057.47 76.92 o 7 0 1 61.64 68.95 11.72 o 8 0 1 0.12 5.80 5.72 o -7 1 1 95.89 86.78 9.18 o -6 1 1 344.95 327.38 28.86 o -5 1 1 898.88 809.12 41.73 o -4 1 1 188.81 208.75 14.57 o -3 1 1 0.80 25.31 4.71 o -2 1 1 5874.88 5561.83 74.40 o -1 1 1 475.72 452.00 22.59 o 0 1 1 974.99 997.15 13.15 o 1 1 1 2592.61 2595.40 33.04 o 2 1 1 2367.42 1951.13 33.18 o 3 1 1 314.09 268.09 27.89 o 4 1 1 51.83 48.44 7.18 o 5 1 1 68.63 58.78 6.48 o 6 1 1 3004.28 3063.64 158.49 o 7 1 1 639.90 729.84 47.48 o 8 1 1 78.60 92.89 15.94 o -7 2 1 66.15 75.19 8.87 o -6 2 1 1554.25 1765.53 46.88 o -5 2 1 405.19 432.15 18.01 o -4 2 1 935.85 903.76 72.16 o -3 2 1 1018.33 1033.37 43.42 o -2 2 1 2.00 18.77 1.63 o -1 2 1 432.56 422.29 21.76 o 0 2 1 1907.95 1768.42 30.54 o 1 2 1 12469.21 12523.72 297.25 o 2 2 1 8496.16 8493.52 70.34 o 3 2 1 1946.37 1560.50 56.88 o 4 2 1 3090.54 3058.52 213.75 o 5 2 1 969.11 959.20 69.59 o 6 2 1 715.86 725.01 34.40 o 7 2 1 8.17 24.65 5.38 o 8 2 1 388.09 472.68 84.93 o -6 3 1 7.02 14.71 3.96 o -5 3 1 19.39 18.80 4.34 o -4 3 1 2533.64 2393.45 90.10 o -3 3 1 328.02 301.53 15.45 o -2 3 1 1871.35 1946.64 130.60 o -1 3 1 4742.58 4764.26 65.34 o 0 3 1 2224.82 2368.18 29.29 o 1 3 1 272.31 337.14 31.60 o 2 3 1 27.20 44.54 8.88 o 3 3 1 2633.27 2644.17 69.73 o 4 3 1 471.33 422.87 24.72 o 5 3 1 26.16 31.38 5.27 o 6 3 1 2265.71 2377.37 139.16 o 7 3 1 861.45 982.36 46.70 o 8 3 1 102.80 144.38 22.30 o -6 4 1 237.08 215.54 18.47 o -5 4 1 459.36 467.32 28.44 o -4 4 1 10.69 18.78 4.71 o -3 4 1 795.98 786.82 46.96 o -2 4 1 102.70 98.02 15.03 o -1 4 1 994.97 881.96 48.38 o 0 4 1 743.28 850.00 116.42 o 1 4 1 7768.00 7798.63 103.02 o 2 4 1 6087.01 5852.17 78.59 o 3 4 1 43.00 51.26 16.05 o 4 4 1 127.57 145.99 9.49 o 5 4 1 44.10 63.40 9.87 o 6 4 1 32.83 30.16 6.99 o 7 4 1 2.59 11.73 6.62 o 8 4 1 483.94 629.09 37.31 o -5 5 1 335.21 349.27 32.59 o -4 5 1 1099.93 1144.55 41.71 o -3 5 1 1088.23 1066.52 50.46 o -2 5 1 1.06 7.08 8.02 o -1 5 1 494.10 559.25 32.68 o 0 5 1 18.65 45.33 9.95 o 1 5 1 38.00 52.91 7.02 o 2 5 1 28.83 26.41 2.48 o 3 5 1 3887.00 4026.92 101.82 o 4 5 1 2691.67 2606.22 67.87 o 5 5 1 458.24 412.47 28.44 o 6 5 1 146.77 179.64 18.30 o 7 5 1 351.15 378.21 33.58 o 8 5 1 13.87 27.24 9.20 o -4 6 1 22.68 18.62 6.57 o -3 6 1 71.69 54.59 7.43 o -2 6 1 1222.89 1271.51 51.58 o -1 6 1 625.21 661.07 26.61 o 0 6 1 311.86 338.04 14.17 o 1 6 1 309.40 316.32 14.06 o 2 6 1 1364.85 1535.67 73.62 o 3 6 1 255.84 259.91 11.09 o 4 6 1 558.73 673.45 46.47 o 5 6 1 353.52 361.91 27.73 o 6 6 1 1782.75 1505.22 112.60 o 7 6 1 94.20 93.98 19.99 o 8 6 1 6.34 9.46 4.82 o -3 7 1 465.06 457.64 41.10 o -2 7 1 237.08 208.71 24.43 o -1 7 1 75.42 63.13 12.79 o 0 7 1 373.51 405.30 42.80 o 1 7 1 421.82 418.42 56.26 o 2 7 1 259.82 237.03 20.45 o 3 7 1 183.69 164.88 16.88 o 4 7 1 553.27 573.01 54.50 o 5 7 1 374.91 391.81 59.92 o 6 7 1 28.58 26.74 5.19 o 7 7 1 57.92 49.14 9.75 o -1 8 1 405.21 436.87 55.31 o 0 8 1 398.64 437.69 54.16 o 1 8 1 121.60 83.08 12.01 o 2 8 1 64.86 51.48 10.62 o 3 8 1 107.66 100.91 15.61 o 4 8 1 47.45 36.47 4.60 o 5 8 1 92.95 83.68 13.74 o 6 8 1 1133.93 986.82 118.52 o 1 9 1 178.98 151.28 19.10 o 2 9 1 446.56 405.48 43.85 o 3 9 1 44.14 29.45 7.93 o 4 9 1 193.23 147.80 26.65 o 5 9 1 5.72 -0.61 9.25 o -5 -9 2 104.19 61.09 20.87 o -4 -9 2 342.24 230.49 51.26 o -3 -9 2 6.24 9.30 4.46 o -2 -9 2 0.67 6.62 10.48 o -1 -9 2 3.75 9.86 9.70 o -6 -8 2 7.70 9.18 4.12 o -5 -8 2 19.64 21.19 6.65 o -4 -8 2 789.37 573.41 83.25 o -3 -8 2 1116.49 920.38 95.13 o -2 -8 2 1707.66 1388.26 132.04 o -1 -8 2 213.88 170.18 19.45 o 0 -8 2 6.28 10.81 4.28 o 1 -8 2 24.67 26.62 7.39 o -7 -7 2 622.69 574.47 54.80 o -6 -7 2 68.25 58.54 8.03 o -5 -7 2 239.79 192.71 19.55 o -4 -7 2 47.84 24.99 9.96 o -3 -7 2 82.42 71.02 10.44 o -2 -7 2 105.95 120.30 15.52 o -1 -7 2 247.75 252.94 27.54 o 0 -7 2 470.28 483.78 46.70 o 1 -7 2 435.66 419.69 53.63 o 2 -7 2 3.75 8.04 4.13 o 3 -7 2 237.88 211.59 33.23 o -8 -6 2 25.16 26.43 5.26 o -7 -6 2 62.87 51.58 8.47 o -6 -6 2 972.19 1008.31 73.01 o -5 -6 2 1291.20 1303.46 90.55 o -4 -6 2 779.92 807.76 37.26 o -3 -6 2 146.93 162.22 9.01 o -2 -6 2 1529.36 1587.04 61.07 o -1 -6 2 903.80 920.88 52.51 o 0 -6 2 809.66 945.27 64.13 o 1 -6 2 7.73 17.32 5.30 o 2 -6 2 605.05 618.10 37.44 o 3 -6 2 534.69 542.08 33.22 o 4 -6 2 1.13 14.35 4.29 o -8 -5 2 205.37 271.72 35.04 o -7 -5 2 1067.22 1289.70 50.25 o -6 -5 2 756.68 842.62 34.00 o -5 -5 2 54.59 66.10 5.25 o -4 -5 2 4.06 19.39 4.54 o -3 -5 2 235.76 224.87 8.76 o -2 -5 2 1210.25 1211.24 54.26 o -1 -5 2 0.12 11.46 1.75 o 0 -5 2 1224.52 1424.94 67.38 o 1 -5 2 2644.87 2729.07 135.04 o 2 -5 2 544.66 594.48 19.59 o 3 -5 2 42.89 55.73 4.56 o 4 -5 2 20.39 30.86 4.81 o 5 -5 2 186.62 185.67 15.09 o -8 -4 2 2.31 -1.17 7.19 o -7 -4 2 82.08 80.92 13.30 o -6 -4 2 18.70 15.30 2.57 o -5 -4 2 2246.97 2397.03 52.63 o -4 -4 2 1963.00 1858.39 61.99 o -3 -4 2 125.70 140.84 13.09 o -2 -4 2 9.90 15.85 2.41 o -1 -4 2 44.56 42.86 6.02 o 0 -4 2 181.29 220.14 11.69 o 1 -4 2 3.72 10.90 1.71 o 2 -4 2 601.44 623.05 30.52 o 3 -4 2 2556.45 2537.35 65.20 o 4 -4 2 548.66 539.14 27.18 o 5 -4 2 10.09 17.74 9.06 o 6 -4 2 25.99 37.19 6.85 o -8 -3 2 101.51 126.80 17.12 o -7 -3 2 39.05 40.34 7.52 o -6 -3 2 15.11 28.18 5.43 o -5 -3 2 40.89 51.33 3.10 o -4 -3 2 279.68 310.29 19.97 o -3 -3 2 9224.53 9454.81 235.10 o -2 -3 2 5991.00 5639.48 93.40 o -1 -3 2 1444.34 1301.10 39.46 o 0 -3 2 378.41 384.31 22.83 o 1 -3 2 158.48 136.36 18.43 o 2 -3 2 1011.77 1081.10 59.72 o 3 -3 2 6.27 15.98 1.73 o 4 -3 2 23.28 22.41 3.77 o 5 -3 2 4739.75 4696.65 163.99 o 6 -3 2 240.35 283.66 35.75 o -8 -2 2 583.78 692.43 51.19 o -7 -2 2 1279.34 1485.66 65.79 o -6 -2 2 5.57 31.06 7.53 o -5 -2 2 414.27 387.34 21.67 o -4 -2 2 1300.29 1135.08 26.12 o -3 -2 2 460.24 493.42 57.52 o -2 -2 2 137.08 198.57 18.75 o -1 -2 2 4444.74 4909.58 75.59 o 0 -2 2 82665.47 82037.00 2686.07 o 1 -2 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