#------------------------------------------------------------------------------ #$Date: 2016-04-28 04:46:35 +0300 (Thu, 28 Apr 2016) $ #$Revision: 182303 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241666.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2241666 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.6745 _cell_length_b 13.9432 _cell_length_c 23.3654 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8101 _cod_data_source_file su5293Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.92 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 2439.06 2333.27 83.87 o 4 0 0 1378.15 1264.25 35.09 o 6 0 0 8699.88 8578.90 119.34 o 8 0 0 15.22 9.98 3.24 o 10 0 0 2156.77 2033.12 189.46 o 2 1 0 3228.03 3302.59 39.81 o 3 1 0 12016.21 12703.62 234.09 o 4 1 0 640.29 1148.42 125.86 o 5 1 0 1355.39 1276.73 27.08 o 6 1 0 64.94 72.87 8.03 o 7 1 0 2084.19 1967.61 59.55 o 8 1 0 760.46 728.73 48.24 o 9 1 0 1299.73 1218.45 97.43 o 10 1 0 112.11 87.32 21.66 o 11 1 0 206.55 209.10 36.37 o 1 2 0 518.01 347.22 23.79 o 2 2 0 9120.46 8476.53 60.16 o 3 2 0 1494.85 1346.79 162.17 o 4 2 0 2331.04 2784.02 155.13 o 5 2 0 26.33 78.85 17.07 o 6 2 0 1433.79 1330.57 36.78 o 7 2 0 1169.17 1243.37 108.09 o 8 2 0 0.55 4.16 4.73 o 9 2 0 47.23 69.17 18.62 o 10 2 0 709.21 824.43 70.98 o 11 2 0 18.88 1.29 19.07 o 1 3 0 62.37 177.78 24.43 o 2 3 0 1110.81 1212.63 73.08 o 3 3 0 1442.79 1769.72 131.16 o 4 3 0 4726.90 5132.34 76.46 o 5 3 0 5.07 104.57 18.36 o 6 3 0 3421.31 3374.12 65.66 o 7 3 0 12.08 11.43 5.39 o 8 3 0 42.58 24.34 8.76 o 9 3 0 326.40 189.92 42.39 o 10 3 0 0.57 -12.08 19.69 o 11 3 0 329.87 383.58 51.49 o 0 4 0 399.89 341.27 23.55 o 1 4 0 4844.59 5098.16 66.51 o 2 4 0 1031.59 1401.04 197.30 o 3 4 0 7235.66 7622.76 82.37 o 4 4 0 1690.70 1715.55 117.03 o 5 4 0 1592.12 1543.10 123.99 o 6 4 0 4257.83 4135.94 84.40 o 7 4 0 571.04 526.68 38.84 o 8 4 0 6.76 16.67 8.34 o 9 4 0 3.81 15.90 9.32 o 10 4 0 7.16 8.44 9.34 o 11 4 0 1.39 14.92 13.54 o 1 5 0 2202.08 2346.70 215.19 o 2 5 0 17785.53 19593.58 482.20 o 3 5 0 5545.25 5772.93 79.56 o 4 5 0 2266.82 2182.03 48.38 o 5 5 0 1342.92 1264.02 54.73 o 6 5 0 833.97 762.93 39.69 o 7 5 0 106.47 84.09 11.25 o 8 5 0 51.54 64.03 14.88 o 9 5 0 248.28 156.59 34.87 o 10 5 0 24.70 50.17 24.07 o 11 5 0 11.13 3.54 13.20 o 0 6 0 10530.12 9145.41 150.00 o 1 6 0 216.40 236.24 37.24 o 2 6 0 1437.94 1766.01 255.55 o 3 6 0 175.89 197.29 20.88 o 4 6 0 3966.58 3754.73 74.74 o 5 6 0 1136.84 914.25 39.31 o 6 6 0 416.24 521.68 41.05 o 7 6 0 144.24 140.36 17.21 o 8 6 0 402.95 488.50 73.33 o 9 6 0 14.37 5.34 9.83 o 10 6 0 243.78 220.33 33.04 o 11 6 0 17.87 59.57 48.06 o 1 7 0 375.55 299.14 70.53 o 2 7 0 35.13 10.22 9.15 o 3 7 0 10.19 0.30 3.84 o 4 7 0 2070.79 2052.36 66.83 o 5 7 0 759.63 745.33 35.60 o 6 7 0 927.11 942.37 56.49 o 7 7 0 52.28 53.73 47.34 o 8 7 0 107.71 112.61 78.20 o 9 7 0 364.30 309.42 52.94 o 10 7 0 4.83 12.56 11.02 o 0 8 0 1179.38 1132.91 52.81 o 1 8 0 191.99 119.27 12.21 o 2 8 0 914.29 1018.00 75.46 o 3 8 0 1015.52 1223.55 74.01 o 4 8 0 222.39 255.38 22.51 o 5 8 0 4762.17 4749.56 97.62 o 6 8 0 89.33 64.21 10.69 o 7 8 0 293.10 222.31 56.39 o 8 8 0 266.59 230.87 63.46 o 9 8 0 23.31 47.84 29.05 o 10 8 0 389.79 436.44 86.05 o 1 9 0 193.19 222.23 25.49 o 2 9 0 2040.07 2301.46 295.86 o 3 9 0 4195.56 4454.75 128.78 o 4 9 0 1.08 14.00 12.01 o 5 9 0 1255.46 1312.39 54.90 o 6 9 0 1022.71 1010.33 55.47 o 7 9 0 36.94 29.91 8.73 o 8 9 0 2.40 -10.88 23.85 o 9 9 0 150.94 114.32 43.91 o 10 9 0 9.66 -5.75 26.40 o 0 10 0 5.74 8.70 6.48 o 1 10 0 1162.91 995.26 93.36 o 2 10 0 2386.98 2164.41 153.68 o 3 10 0 291.31 279.56 33.05 o 4 10 0 1109.37 981.61 51.16 o 5 10 0 379.92 425.21 32.82 o 6 10 0 665.79 649.14 39.22 o 7 10 0 20.95 35.79 54.59 o 8 10 0 46.30 23.66 23.83 o 9 10 0 88.90 15.53 17.75 o 1 11 0 679.26 593.39 39.41 o 2 11 0 0.10 6.44 6.40 o 3 11 0 991.07 822.63 61.05 o 4 11 0 48.02 87.66 27.40 o 5 11 0 187.42 123.40 17.49 o 6 11 0 111.68 160.95 72.13 o 7 11 0 23.23 -16.43 25.51 o 8 11 0 45.49 30.28 22.11 o 9 11 0 233.46 300.74 80.96 o 0 12 0 10.44 22.32 6.16 o 1 12 0 193.42 164.06 30.27 o 2 12 0 469.88 512.75 149.07 o 3 12 0 0.02 10.79 9.46 o 4 12 0 311.22 331.88 32.44 o 5 12 0 20.88 22.39 8.66 o 6 12 0 371.13 227.13 69.98 o 7 12 0 2.32 -8.69 17.40 o 8 12 0 251.04 149.11 52.07 o 1 13 0 614.25 572.51 190.47 o 2 13 0 12.17 68.03 19.72 o 3 13 0 193.38 144.94 25.10 o 4 13 0 797.12 757.86 64.80 o 5 13 0 32.58 33.98 46.57 o 6 13 0 652.02 552.66 111.79 o 7 13 0 216.25 163.39 59.35 o 0 14 0 3120.57 2943.84 236.69 o 1 14 0 235.35 195.03 39.99 o 2 14 0 7.43 17.26 14.13 o 3 14 0 2.92 12.60 12.13 o 4 14 0 144.08 100.57 74.97 o 5 14 0 228.30 163.57 60.43 o 6 14 0 268.66 209.66 71.40 o 1 15 0 385.49 421.75 66.45 o 2 15 0 15.97 7.97 14.00 o 3 15 0 1105.76 1271.16 113.17 o 4 15 0 230.98 177.12 41.67 o 0 16 0 295.08 425.59 97.40 o 1 16 0 66.20 43.31 40.26 o 2 16 0 241.51 246.49 67.20 o 3 16 0 77.58 20.36 18.01 o 1 17 0 7.14 17.15 25.91 o 2 0 1 3146.88 3151.14 40.65 o 3 0 1 50.30 63.80 6.21 o 4 0 1 10416.55 10387.05 93.18 o 5 0 1 2052.45 2175.52 37.58 o 6 0 1 330.90 335.76 16.38 o 7 0 1 3260.76 3059.77 54.09 o 8 0 1 405.06 386.90 24.91 o 9 0 1 198.65 151.28 34.47 o 10 0 1 28.58 53.34 22.67 o 11 0 1 139.36 172.48 34.48 o -11 1 1 100.41 99.95 27.15 o -10 1 1 166.30 166.16 76.15 o -9 1 1 130.23 181.82 43.14 o -8 1 1 1609.37 1625.41 71.15 o -7 1 1 7.75 11.62 7.98 o -6 1 1 81.80 74.08 18.77 o -5 1 1 3957.70 3737.25 112.80 o -4 1 1 4796.20 4748.63 188.44 o -3 1 1 900.10 960.07 30.52 o -2 1 1 8219.16 8009.55 119.79 o 2 1 1 8372.16 8143.95 84.91 o 3 1 1 931.17 989.83 39.03 o 4 1 1 4764.51 4830.01 186.93 o 5 1 1 3878.90 3543.05 93.90 o 6 1 1 75.88 92.47 16.42 o 7 1 1 9.71 11.13 3.18 o 8 1 1 1654.59 1630.43 72.29 o 9 1 1 134.63 171.83 29.08 o 10 1 1 170.91 178.16 34.37 o 11 1 1 103.11 128.01 28.41 o -11 2 1 109.59 74.01 25.27 o -10 2 1 221.77 239.80 42.61 o -9 2 1 906.09 914.03 71.25 o -8 2 1 135.70 147.14 18.01 o -7 2 1 1742.59 1866.30 59.60 o -6 2 1 969.22 944.68 32.41 o -5 2 1 1133.40 1047.36 32.90 o -4 2 1 2162.72 2227.36 139.67 o -3 2 1 11786.54 11205.94 128.88 o -2 2 1 4778.68 5613.13 79.47 o -1 2 1 729.05 803.28 51.17 o 0 2 1 15664.16 15017.42 115.24 o 1 2 1 739.46 833.37 36.68 o 2 2 1 4801.92 5620.07 92.06 o 3 2 1 11938.57 11059.73 224.59 o 4 2 1 2151.31 2320.68 131.85 o 5 2 1 1159.27 1043.13 35.53 o 6 2 1 948.18 904.67 31.71 o 7 2 1 1715.38 1862.74 52.33 o 8 2 1 129.68 121.87 14.20 o 9 2 1 853.68 887.68 69.10 o 10 2 1 219.78 211.37 35.64 o 11 2 1 108.29 107.47 25.63 o -11 3 1 147.31 170.56 35.24 o -10 3 1 407.98 425.61 52.48 o -9 3 1 729.02 678.31 61.99 o -8 3 1 10.00 6.25 6.49 o -7 3 1 716.65 748.04 39.53 o -6 3 1 793.04 799.72 36.37 o -5 3 1 35.13 43.27 7.04 o -4 3 1 1225.08 1414.69 74.25 o -3 3 1 4681.66 4911.68 45.04 o -2 3 1 2900.61 2897.33 46.95 o -1 3 1 2554.45 2378.21 86.06 o 0 3 1 4873.94 5059.76 80.20 o 1 3 1 2527.11 2621.14 277.93 o 2 3 1 2925.95 2902.06 49.53 o 3 3 1 4727.81 4950.84 65.75 o 4 3 1 1234.78 1251.20 42.84 o 5 3 1 27.18 31.07 7.16 o 6 3 1 766.25 778.96 31.60 o 7 3 1 695.14 683.77 35.29 o 8 3 1 7.38 7.43 7.33 o 9 3 1 705.44 703.94 62.55 o 10 3 1 419.76 420.17 51.22 o 11 3 1 148.32 150.71 34.49 o -11 4 1 138.36 181.02 37.22 o -10 4 1 127.54 108.97 27.04 o -9 4 1 1349.60 1312.17 70.63 o -8 4 1 325.23 313.97 25.06 o -7 4 1 1500.28 1391.32 57.33 o -6 4 1 990.44 984.39 45.09 o -5 4 1 595.38 536.86 24.46 o -4 4 1 5807.12 5758.59 79.35 o -3 4 1 943.35 763.04 65.31 o -2 4 1 7902.68 8290.55 113.88 o -1 4 1 21757.55 21965.62 119.96 o 0 4 1 416.95 441.71 19.23 o 1 4 1 21686.25 21843.89 361.68 o 2 4 1 7994.56 8430.74 174.26 o 3 4 1 962.08 738.63 69.45 o 4 4 1 5760.25 5737.42 87.35 o 5 4 1 624.94 553.01 27.35 o 6 4 1 1018.24 1039.17 39.35 o 7 4 1 1515.86 1419.83 54.44 o 8 4 1 322.49 377.05 28.34 o 9 4 1 1380.68 1346.05 71.19 o 10 4 1 130.00 129.79 26.69 o 11 4 1 140.87 145.55 32.41 o -11 5 1 55.07 70.16 19.75 o -10 5 1 389.96 383.10 50.43 o -9 5 1 524.69 511.74 46.30 o -8 5 1 1170.84 1273.10 77.70 o -7 5 1 800.52 916.39 41.28 o -6 5 1 875.21 902.40 61.60 o -5 5 1 340.75 304.14 23.40 o -4 5 1 814.43 869.40 24.94 o -3 5 1 6197.63 6643.49 208.53 o -2 5 1 2675.15 2752.00 88.99 o -1 5 1 3142.57 3310.05 50.38 o 0 5 1 46.15 137.45 13.63 o 1 5 1 3142.36 3313.85 79.00 o 2 5 1 2639.69 2814.79 174.29 o 3 5 1 6142.44 6459.49 259.88 o 4 5 1 846.48 931.84 32.66 o 5 5 1 338.85 316.37 22.93 o 6 5 1 890.40 1030.93 60.25 o 7 5 1 827.68 919.17 46.09 o 8 5 1 1183.52 1204.41 57.65 o 9 5 1 527.60 506.50 41.10 o 10 5 1 395.58 417.00 53.56 o 11 5 1 54.05 64.74 25.64 o -11 6 1 353.16 379.03 93.09 o -10 6 1 179.04 201.67 36.30 o -9 6 1 222.08 313.49 51.85 o -8 6 1 1070.24 974.13 86.59 o -7 6 1 88.67 78.83 15.33 o -6 6 1 179.92 172.98 26.54 o -5 6 1 212.12 195.07 12.90 o -4 6 1 875.35 807.94 116.96 o -3 6 1 570.04 537.81 49.15 o -2 6 1 3203.35 3341.15 177.94 o -1 6 1 855.08 820.75 27.75 o 0 6 1 2723.98 2734.89 53.91 o 1 6 1 805.36 781.58 36.42 o 2 6 1 3160.39 3451.79 119.80 o 3 6 1 559.35 512.72 73.40 o 4 6 1 941.65 727.00 34.44 o 5 6 1 208.69 183.41 14.94 o 6 6 1 171.99 138.44 15.27 o 7 6 1 94.25 108.00 15.05 o 8 6 1 1073.37 1100.34 67.12 o 9 6 1 224.77 268.18 33.82 o 10 6 1 182.52 233.72 33.45 o 11 6 1 342.77 468.70 73.94 o -10 7 1 89.85 146.43 31.80 o -9 7 1 349.16 262.51 48.28 o -8 7 1 237.47 170.15 36.32 o -7 7 1 617.70 562.73 58.04 o -6 7 1 1397.02 1509.61 74.19 o -5 7 1 277.13 252.86 24.84 o -4 7 1 255.96 217.66 23.99 o -3 7 1 865.09 814.17 45.86 o -2 7 1 327.50 336.36 17.58 o -1 7 1 1424.12 1550.76 64.49 o 0 7 1 1425.52 1468.26 42.37 o 1 7 1 1449.78 1595.61 77.01 o 2 7 1 342.05 361.46 41.24 o 3 7 1 899.09 845.58 42.91 o 4 7 1 243.79 206.94 18.37 o 5 7 1 275.13 268.88 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o -1 9 1 243.32 241.64 45.23 o 0 9 1 132.36 171.74 16.18 o 1 9 1 254.59 181.00 27.46 o 2 9 1 1088.90 995.25 60.15 o 3 9 1 790.27 744.90 73.34 o 4 9 1 1183.30 1104.97 56.84 o 5 9 1 763.71 866.21 42.98 o 6 9 1 92.63 117.22 15.20 o 7 9 1 734.12 694.32 125.67 o 8 9 1 452.99 409.28 63.18 o 9 9 1 127.78 101.45 41.67 o 10 9 1 188.72 203.81 65.53 o -9 10 1 83.93 53.04 12.31 o -8 10 1 185.06 253.25 71.20 o -7 10 1 156.51 181.36 57.00 o -6 10 1 672.96 688.03 44.21 o -5 10 1 38.80 30.44 9.85 o -4 10 1 37.82 24.96 8.44 o -3 10 1 88.02 64.79 19.87 o -2 10 1 1327.66 1406.34 96.24 o -1 10 1 737.50 791.98 64.48 o 0 10 1 261.99 335.73 28.58 o 1 10 1 747.42 756.42 61.04 o 2 10 1 1328.19 1103.65 79.48 o 3 10 1 80.44 33.97 11.72 o 4 10 1 43.22 16.63 7.31 o 5 10 1 44.72 25.03 7.27 o 6 10 1 685.38 713.55 39.88 o 7 10 1 157.96 210.93 44.51 o 8 10 1 182.28 219.56 48.43 o 9 10 1 81.50 106.63 40.08 o -9 11 1 153.25 76.97 39.23 o -8 11 1 2.46 7.48 19.31 o -7 11 1 371.97 322.90 79.64 o -6 11 1 345.26 352.92 44.65 o -5 11 1 573.76 557.05 44.50 o -4 11 1 1207.05 1021.20 61.75 o -3 11 1 430.04 380.32 42.23 o -2 11 1 622.81 578.66 36.48 o -1 11 1 645.04 585.46 33.64 o 0 11 1 1562.41 1522.98 64.60 o 1 11 1 659.50 644.22 36.98 o 2 11 1 644.91 656.22 65.26 o 3 11 1 440.77 380.03 40.43 o 4 11 1 1191.43 1004.42 58.72 o 5 11 1 579.26 610.03 39.93 o 6 11 1 340.00 326.25 57.19 o 7 11 1 383.17 424.56 67.77 o 8 11 1 2.53 -35.16 41.32 o 9 11 1 152.67 48.66 33.11 o -8 12 1 102.27 146.20 57.40 o -7 12 1 32.86 22.86 10.71 o -6 12 1 707.81 634.15 114.12 o -5 12 1 11.50 4.17 7.29 o -4 12 1 26.10 45.95 13.75 o -3 12 1 703.71 740.74 74.39 o -2 12 1 18.66 8.28 5.84 o -1 12 1 14.17 39.32 15.61 o 0 12 1 82.76 72.66 14.25 o 1 12 1 13.45 5.44 8.02 o 2 12 1 18.12 26.36 11.41 o 3 12 1 677.66 707.27 60.09 o 4 12 1 30.16 40.56 9.10 o 5 12 1 14.15 -10.47 11.86 o 6 12 1 715.71 682.95 165.01 o 7 12 1 36.28 5.56 15.49 o 8 12 1 100.85 154.28 51.93 o -7 13 1 18.45 55.97 30.19 o -6 13 1 430.22 539.16 108.25 o -5 13 1 504.89 533.84 63.83 o -4 13 1 400.37 358.50 68.92 o -3 13 1 91.90 105.09 31.25 o -2 13 1 2200.42 2238.56 138.24 o -1 13 1 636.11 578.67 68.74 o 0 13 1 6.34 3.80 5.11 o 1 13 1 645.38 549.87 52.81 o 2 13 1 2221.30 2402.05 113.60 o 3 13 1 89.24 56.88 21.43 o 4 13 1 392.79 402.49 47.61 o 5 13 1 510.97 505.32 53.68 o 6 13 1 428.30 483.13 116.27 o 7 13 1 16.54 37.01 33.94 o -6 14 1 16.77 3.12 22.70 o -5 14 1 899.85 788.82 139.17 o -4 14 1 621.21 630.63 88.44 o -3 14 1 408.25 454.96 117.90 o -2 14 1 141.54 150.34 38.36 o -1 14 1 1026.85 1142.43 133.69 o 0 14 1 11.43 46.90 23.76 o 1 14 1 1036.16 1283.19 112.24 o 2 14 1 136.37 155.01 32.07 o 3 14 1 396.66 429.18 50.68 o 4 14 1 627.61 655.40 72.72 o 5 14 1 905.81 990.52 106.10 o 6 14 1 14.84 -30.27 48.65 o -4 15 1 328.18 391.78 74.34 o -3 15 1 107.40 134.64 35.38 o -2 15 1 885.02 952.66 97.82 o -1 15 1 167.18 213.09 45.35 o 0 15 1 29.06 2.33 15.41 o 1 15 1 169.77 171.89 38.88 o 2 15 1 873.89 924.83 97.41 o 3 15 1 106.94 109.51 32.02 o 4 15 1 321.15 332.10 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