#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240672.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_2240672 _cell_angle_alpha 90.000 _cell_angle_beta 102.483 _cell_angle_gamma 90.000 _cell_length_a 13.8820 _cell_length_b 3.8695 _cell_length_c 24.0068 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7999 _cod_data_source_file wm5145Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' skm121_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.12 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 237.34 222.91 5.51 o 2 0 0 12540.78 12318.74 177.96 o 3 0 0 18.75 25.62 2.19 o 4 0 0 12920.56 12956.93 185.15 o 5 0 0 1598.24 1752.98 28.62 o 6 0 0 27.75 18.17 3.68 o 7 0 0 770.83 898.07 15.28 o 8 0 0 8488.31 8887.83 225.08 o 9 0 0 157.75 154.84 6.18 o 10 0 0 6704.41 7015.59 84.13 o 11 0 0 425.92 399.93 8.19 o 12 0 0 4597.61 4716.44 75.79 o 13 0 0 104.64 93.14 5.99 o 14 0 0 1547.63 1562.02 47.02 o 15 0 0 6.39 4.57 3.62 o 16 0 0 843.12 832.89 15.85 o 1 1 0 13391.92 13115.67 346.71 o 2 1 0 22917.80 23013.48 422.96 o 3 1 0 17882.94 18616.74 393.38 o 4 1 0 3612.46 4156.79 44.84 o 5 1 0 7469.44 7662.35 71.38 o 6 1 0 409.22 433.49 7.60 o 7 1 0 3159.57 3131.12 41.88 o 8 1 0 1944.90 1983.59 27.30 o 9 1 0 1245.77 1192.54 12.38 o 10 1 0 222.16 219.59 5.68 o 11 1 0 3012.65 2910.19 29.08 o 12 1 0 12.58 8.76 2.40 o 13 1 0 1307.38 1337.86 25.17 o 14 1 0 29.16 20.87 3.26 o 15 1 0 540.68 566.58 8.55 o 16 1 0 0.30 1.58 1.65 o 0 2 0 832.16 794.77 18.23 o 1 2 0 317.35 337.88 8.84 o 2 2 0 10178.38 10852.60 133.48 o 3 2 0 1.58 -0.10 3.83 o 4 2 0 711.33 881.82 21.63 o 5 2 0 89.47 106.44 5.34 o 6 2 0 241.15 190.07 5.46 o 7 2 0 104.40 115.04 4.95 o 8 2 0 546.09 496.67 10.65 o 9 2 0 313.02 293.10 6.91 o 10 2 0 822.98 816.67 12.05 o 11 2 0 172.24 170.36 6.37 o 12 2 0 85.73 109.26 8.40 o 13 2 0 149.31 148.66 6.87 o 14 2 0 236.60 227.58 9.32 o 1 3 0 103.14 119.00 7.71 o 2 3 0 9.99 31.11 13.34 o 3 3 0 22.86 37.39 3.55 o 4 3 0 119.74 131.34 5.38 o 5 3 0 101.51 101.13 4.22 o 6 3 0 281.28 279.54 6.17 o 7 3 0 179.18 178.65 5.71 o 8 3 0 2.83 3.97 2.71 o 9 3 0 107.47 106.28 9.42 o 10 3 0 10.63 6.00 2.79 o 11 3 0 2.54 5.74 2.50 o 12 3 0 35.83 32.62 7.17 o 0 4 0 71.08 78.74 7.03 o 1 4 0 46.27 51.21 3.72 o 2 4 0 151.41 148.82 4.23 o 3 4 0 28.08 26.28 2.99 o 4 4 0 45.33 50.65 3.20 o 5 4 0 21.36 17.44 3.08 o 6 4 0 1.40 3.29 1.97 o 7 4 0 54.12 41.61 4.81 o 8 4 0 2.27 0.69 3.10 o 9 4 0 41.65 36.53 4.48 o -16 1 1 32.25 32.22 3.27 o -15 1 1 32.59 36.86 3.43 o -14 1 1 39.73 39.13 3.31 o -13 1 1 2.69 0.62 2.45 o -12 1 1 14.85 11.97 2.37 o -11 1 1 97.16 100.99 4.62 o -10 1 1 380.71 391.48 7.88 o -9 1 1 841.34 796.64 11.22 o -8 1 1 73.32 81.36 4.02 o -7 1 1 404.58 383.81 8.57 o -6 1 1 6.74 12.08 2.70 o -5 1 1 606.10 572.17 8.33 o -4 1 1 141.78 127.31 5.05 o -3 1 1 2674.65 2692.69 34.58 o -2 1 1 7695.82 8180.69 112.61 o -1 1 1 2019.86 1933.96 37.52 o 0 1 1 37.23 46.58 3.51 o 1 1 1 47.93 55.65 4.82 o 2 1 1 33899.28 31734.58 898.45 o 3 1 1 3169.70 3211.85 38.95 o 4 1 1 3261.81 3539.16 52.22 o 5 1 1 3050.91 3115.19 27.93 o 6 1 1 1566.42 1732.33 17.04 o 7 1 1 3154.63 3272.93 50.60 o 8 1 1 23.81 30.75 3.50 o 9 1 1 1411.69 1428.19 14.13 o 10 1 1 589.20 610.52 8.46 o 11 1 1 398.20 378.73 6.90 o 12 1 1 326.96 302.62 7.31 o 13 1 1 69.31 78.80 4.18 o 14 1 1 325.08 297.12 7.23 o 15 1 1 679.81 719.81 9.86 o 16 1 1 40.60 33.68 4.65 o -14 2 1 248.54 258.84 9.81 o -13 2 1 9.99 20.68 5.86 o -12 2 1 990.92 963.17 51.52 o -11 2 1 21.57 21.09 3.85 o -10 2 1 1419.45 1437.26 18.17 o -9 2 1 153.71 152.82 6.76 o -8 2 1 3556.12 3525.28 54.77 o -7 2 1 22.32 25.55 5.52 o -6 2 1 3951.62 3874.74 56.16 o -5 2 1 987.53 1035.51 22.45 o -4 2 1 1352.89 1186.42 17.27 o -3 2 1 49.07 56.91 5.73 o -2 2 1 1333.79 1240.96 18.07 o -1 2 1 177.78 160.61 11.09 o 0 2 1 2696.81 2510.65 35.36 o 1 2 1 6.14 8.31 4.71 o 2 2 1 8547.51 9164.95 110.91 o 3 2 1 2714.23 2822.89 29.84 o 4 2 1 11800.67 11868.06 139.90 o 5 2 1 1110.66 1147.46 23.50 o 6 2 1 2123.88 2083.78 24.44 o 7 2 1 55.54 47.46 4.66 o 8 2 1 1615.16 1561.34 25.46 o 9 2 1 0.35 4.49 2.50 o 10 2 1 280.25 308.13 6.79 o 11 2 1 42.11 37.29 4.20 o 12 2 1 759.35 781.80 13.43 o 13 2 1 340.48 342.54 8.97 o 14 2 1 654.16 635.57 14.61 o -13 3 1 833.62 750.09 17.92 o -12 3 1 16.38 20.67 5.69 o -11 3 1 1091.06 1143.94 14.96 o -10 3 1 69.42 51.57 5.17 o -9 3 1 1907.86 1874.22 34.10 o -8 3 1 2.00 8.05 2.74 o -7 3 1 2079.50 2115.36 25.10 o -6 3 1 45.48 54.64 3.60 o -5 3 1 4315.95 4304.73 41.53 o -4 3 1 97.58 107.03 4.10 o -3 3 1 4236.24 4355.43 41.88 o -2 3 1 2.11 5.45 2.70 o -1 3 1 3770.37 3772.94 46.54 o 0 3 1 877.68 941.56 47.98 o 1 3 1 3113.07 3038.16 77.16 o 2 3 1 59.97 72.84 3.73 o 3 3 1 1256.03 1194.66 13.72 o 4 3 1 194.07 176.99 4.78 o 5 3 1 3594.11 3608.49 35.41 o 6 3 1 424.17 415.17 8.43 o 7 3 1 3204.16 3184.53 39.93 o 8 3 1 66.92 58.82 5.38 o 9 3 1 1209.41 1210.37 36.30 o 10 3 1 38.18 34.36 5.30 o 11 3 1 374.93 394.68 6.97 o 12 3 1 93.41 83.35 5.86 o -8 4 1 356.38 360.69 8.82 o -7 4 1 54.98 48.14 3.74 o -6 4 1 936.07 972.37 14.21 o -5 4 1 27.55 24.25 2.92 o -4 4 1 1362.34 1397.90 16.66 o -3 4 1 38.40 34.56 6.76 o -2 4 1 993.94 1016.21 13.04 o -1 4 1 81.59 83.75 3.43 o 0 4 1 1648.03 1669.57 16.24 o 1 4 1 26.90 26.71 2.88 o 2 4 1 1390.56 1443.23 17.26 o 3 4 1 6.23 6.87 2.09 o 4 4 1 963.61 972.24 12.46 o 5 4 1 152.21 138.64 4.28 o 6 4 1 1805.34 1860.43 24.30 o 7 4 1 13.37 15.70 4.82 o 8 4 1 191.31 216.02 7.58 o 9 4 1 30.00 24.47 4.14 o -17 0 2 0.05 0.00 2.07 o -16 0 2 820.50 851.46 16.19 o -15 0 2 49.14 60.19 4.41 o -14 0 2 2163.97 2222.01 54.10 o -13 0 2 628.00 604.30 13.41 o -12 0 2 2160.43 2190.85 61.15 o -11 0 2 116.94 110.61 10.68 o -10 0 2 2341.91 2243.73 29.32 o -9 0 2 9.95 33.11 4.47 o -8 0 2 3828.66 3828.73 95.10 o -7 0 2 171.46 151.54 13.44 o -6 0 2 12647.92 13051.98 154.02 o -5 0 2 1.04 -2.07 2.55 o -4 0 2 18281.94 18415.71 297.36 o -3 0 2 1243.45 1265.10 28.26 o -2 0 2 979.84 899.59 14.74 o -1 0 2 482.72 439.58 13.96 o 0 0 2 69.27 64.32 1.90 o 1 0 2 197.76 145.07 4.48 o 2 0 2 26861.80 24219.30 345.60 o 3 0 2 2.07 -2.41 2.41 o 4 0 2 8867.88 9233.57 132.28 o 5 0 2 6007.21 6500.23 86.66 o 6 0 2 17087.99 18968.72 221.14 o 7 0 2 1449.31 1336.02 54.28 o 8 0 2 128.19 57.14 6.97 o 9 0 2 488.08 447.35 8.52 o 10 0 2 1610.20 1552.75 33.01 o 11 0 2 583.91 574.63 10.53 o 12 0 2 731.35 667.22 11.38 o 13 0 2 383.13 395.49 10.89 o 14 0 2 308.86 312.76 8.73 o 15 0 2 4.39 8.13 2.70 o 16 0 2 220.63 222.22 8.61 o -16 1 2 5.03 9.05 3.84 o -15 1 2 1683.33 1734.75 20.25 o -14 1 2 0.78 2.36 1.86 o -13 1 2 1438.65 1397.39 20.85 o -12 1 2 25.36 28.23 4.86 o -11 1 2 1134.67 1134.49 20.36 o -10 1 2 23.91 23.80 4.31 o -9 1 2 3001.37 3065.79 47.30 o -8 1 2 393.21 381.18 10.78 o -7 1 2 3487.18 3425.68 38.93 o -6 1 2 299.72 265.36 6.36 o -5 1 2 5932.96 5993.09 60.16 o -4 1 2 853.72 968.75 15.41 o -3 1 2 4650.73 4687.21 83.72 o -2 1 2 6.93 2.30 1.77 o -1 1 2 16584.29 16579.60 241.42 o 0 1 2 11182.42 11977.34 165.88 o 1 1 2 4823.00 4745.64 80.52 o 2 1 2 11678.47 12418.06 125.87 o 3 1 2 8476.42 8666.88 88.68 o 4 1 2 480.02 448.07 5.65 o 5 1 2 3686.16 3667.84 40.56 o 6 1 2 12.02 47.10 4.93 o 7 1 2 5869.50 5905.99 73.52 o 8 1 2 36.38 28.98 2.36 o 9 1 2 2282.65 2247.19 20.81 o 10 1 2 943.83 905.28 10.11 o 11 1 2 1228.56 1164.90 25.19 o 12 1 2 170.65 186.47 5.33 o 13 1 2 1220.22 1153.73 16.82 o 14 1 2 360.63 355.86 6.59 o 15 1 2 283.25 299.56 5.56 o 16 1 2 160.40 148.17 6.20 o -14 2 2 213.27 208.03 9.42 o -13 2 2 1.53 -0.29 3.07 o -12 2 2 710.35 673.67 12.62 o -11 2 2 112.98 110.60 8.59 o -10 2 2 693.96 686.20 10.71 o -9 2 2 172.80 153.98 5.16 o -8 2 2 1921.16 1855.44 56.05 o -7 2 2 23.02 24.41 3.23 o -6 2 2 3045.23 3163.47 33.44 o -5 2 2 331.65 337.51 7.65 o -4 2 2 596.88 537.77 10.15 o -3 2 2 876.18 898.39 15.24 o -2 2 2 1051.14 968.49 15.68 o -1 2 2 863.83 894.58 15.46 o 0 2 2 1908.84 1880.19 42.87 o 1 2 2 686.59 724.75 30.67 o 2 2 2 7691.26 8368.67 101.56 o 3 2 2 2959.80 3178.48 41.08 o 4 2 2 13468.80 14564.15 260.29 o 5 2 2 4.33 5.37 3.78 o 6 2 2 467.05 426.50 7.66 o 7 2 2 44.10 48.64 4.25 o 8 2 2 1217.66 1222.36 14.89 o 9 2 2 17.64 13.00 2.40 o 10 2 2 935.90 830.39 12.05 o 11 2 2 174.49 169.93 6.50 o 12 2 2 489.05 488.82 9.81 o 13 2 2 94.69 104.15 8.79 o 14 2 2 432.18 424.76 11.80 o -13 3 2 12.48 19.64 5.17 o -12 3 2 1.71 1.91 3.29 o -11 3 2 61.85 61.06 7.04 o -10 3 2 13.04 8.60 2.64 o -9 3 2 126.18 122.95 5.95 o -8 3 2 1.00 2.53 2.93 o -7 3 2 222.83 214.44 5.19 o -6 3 2 228.73 224.78 5.57 o -5 3 2 1.42 5.49 1.98 o -4 3 2 21.90 25.53 3.44 o -3 3 2 321.37 324.07 5.95 o -2 3 2 317.32 317.59 6.37 o -1 3 2 53.70 50.63 4.08 o 0 3 2 863.09 895.09 12.17 o 1 3 2 384.26 388.89 7.16 o 2 3 2 274.39 296.41 5.74 o 3 3 2 87.03 95.47 3.99 o 4 3 2 249.62 264.47 5.64 o 5 3 2 2177.37 2169.15 38.91 o 6 3 2 388.43 373.47 8.55 o 7 3 2 45.89 52.10 4.43 o 8 3 2 398.79 363.75 15.29 o 9 3 2 2.37 4.35 2.79 o 10 3 2 9.19 4.59 3.76 o 11 3 2 12.24 20.17 6.57 o 12 3 2 72.09 74.97 7.00 o -9 4 2 56.56 52.38 4.48 o -8 4 2 145.83 135.49 5.30 o -7 4 2 155.97 154.60 15.69 o -6 4 2 102.16 99.78 3.99 o -5 4 2 100.71 102.30 3.63 o -4 4 2 305.40 311.77 5.83 o -3 4 2 168.34 160.65 4.58 o -2 4 2 836.70 844.82 10.38 o -1 4 2 49.39 55.26 3.20 o 0 4 2 54.23 58.08 3.24 o 1 4 2 9.51 11.27 2.01 o 2 4 2 0.48 1.48 1.81 o 3 4 2 0.03 0.07 2.16 o 4 4 2 153.88 152.62 4.41 o 5 4 2 46.80 42.76 3.55 o 6 4 2 550.71 540.29 23.09 o 7 4 2 481.54 424.90 10.17 o -16 1 3 182.70 192.83 5.45 o -15 1 3 1373.61 1383.81 16.75 o -14 1 3 14.28 13.08 2.19 o -13 1 3 445.36 428.52 7.71 o -12 1 3 171.39 167.66 6.05 o -11 1 3 1789.36 1758.01 24.97 o -10 1 3 41.59 44.65 4.25 o -9 1 3 1099.69 1076.46 16.39 o -8 1 3 9.37 7.19 2.37 o -7 1 3 2366.19 2541.11 27.42 o -6 1 3 284.01 294.16 6.28 o -5 1 3 1124.26 1115.16 13.82 o -4 1 3 411.25 370.56 8.46 o -3 1 3 3735.38 3780.33 47.55 o -2 1 3 4278.27 4374.39 78.20 o -1 1 3 4089.99 4118.64 43.76 o 0 1 3 6320.16 6875.58 81.83 o 1 1 3 9012.91 9287.53 150.84 o 2 1 3 684.83 643.48 12.00 o 3 1 3 4016.22 4263.76 65.79 o 4 1 3 3.11 5.85 2.48 o 5 1 3 2133.82 2200.25 26.10 o 6 1 3 58.78 34.52 4.65 o 7 1 3 9.45 16.91 5.12 o 8 1 3 360.93 366.23 6.14 o 9 1 3 530.97 554.40 7.10 o 10 1 3 127.16 129.90 3.98 o 11 1 3 1025.51 960.83 11.28 o 12 1 3 25.95 15.63 2.29 o 13 1 3 181.64 180.78 6.36 o 14 1 3 33.98 30.62 3.07 o 15 1 3 84.56 96.41 4.27 o 16 1 3 2.34 -2.07 2.07 o -14 2 3 763.94 774.68 17.17 o -13 2 3 2.77 5.21 3.13 o -12 2 3 1208.06 1267.03 27.65 o -11 2 3 21.41 22.69 3.89 o -10 2 3 2175.67 2141.45 39.78 o -9 2 3 12.59 16.33 3.61 o -8 2 3 1649.54 1556.53 45.45 o -7 2 3 301.75 315.65 7.91 o -6 2 3 1656.02 1603.84 19.25 o -5 2 3 168.27 145.29 5.61 o -4 2 3 2512.09 2472.32 62.67 o -3 2 3 1431.82 1437.25 23.26 o -2 2 3 8008.16 8153.37 100.09 o -1 2 3 908.90 892.45 12.60 o 0 2 3 5165.22 5101.98 70.72 o 1 2 3 2345.88 2291.14 38.94 o 2 2 3 941.61 782.83 53.44 o 3 2 3 127.86 161.15 7.26 o 4 2 3 1419.18 1409.15 19.93 o 5 2 3 468.87 454.08 8.12 o 6 2 3 2364.47 2328.56 37.00 o 7 2 3 92.86 89.63 4.62 o 8 2 3 2372.57 2302.07 47.32 o 9 2 3 2091.84 2017.13 26.26 o 10 2 3 1999.30 1894.61 20.15 o 11 2 3 169.22 177.27 6.20 o 12 2 3 30.76 49.64 4.26 o 13 2 3 50.82 59.76 6.77 o 14 2 3 300.34 312.89 11.04 o -13 3 3 969.20 1022.62 22.74 o -12 3 3 16.06 15.02 4.91 o -11 3 3 500.51 543.92 8.55 o -10 3 3 50.15 57.47 3.99 o -9 3 3 632.22 662.84 12.27 o -8 3 3 85.72 80.81 4.36 o -7 3 3 1003.89 1000.14 12.26 o -6 3 3 346.07 340.83 5.81 o -5 3 3 1877.56 1840.58 19.27 o -4 3 3 998.09 1000.49 11.99 o -3 3 3 1457.03 1424.48 15.77 o -2 3 3 140.86 120.65 4.08 o -1 3 3 2053.33 2034.97 26.39 o 0 3 3 960.04 978.28 16.61 o 1 3 3 2262.68 2291.61 23.18 o 2 3 3 231.67 233.69 5.16 o 3 3 3 2129.76 2103.15 29.91 o 4 3 3 2659.37 2690.82 27.21 o 5 3 3 379.31 394.33 8.07 o 6 3 3 2185.79 2110.47 50.93 o 7 3 3 1576.07 1531.89 38.15 o 8 3 3 687.08 665.31 18.11 o 9 3 3 830.43 814.40 31.79 o 10 3 3 22.06 36.36 12.88 o 11 3 3 1024.13 972.87 14.97 o -9 4 3 97.83 98.90 5.17 o -8 4 3 596.77 616.62 12.41 o -7 4 3 277.94 283.93 8.16 o -6 4 3 676.56 688.93 11.82 o -5 4 3 232.98 244.45 5.00 o -4 4 3 1277.33 1322.58 15.84 o -3 4 3 203.14 207.24 4.76 o -2 4 3 786.56 823.13 13.47 o -1 4 3 290.63 291.37 4.92 o 0 4 3 577.95 605.32 7.42 o 1 4 3 81.68 88.83 4.05 o 2 4 3 508.73 522.34 7.99 o 3 4 3 596.84 587.35 8.59 o 4 4 3 375.54 388.73 6.51 o 5 4 3 412.74 423.77 7.96 o 6 4 3 1109.78 1075.07 19.45 o 7 4 3 1442.21 1341.33 30.32 o 8 4 3 1671.17 1662.10 35.84 o -16 0 4 565.03 567.56 12.00 o -15 0 4 250.27 244.44 8.69 o -14 0 4 557.86 551.95 20.68 o -13 0 4 5260.17 5319.01 105.94 o -12 0 4 1958.57 1934.58 32.37 o -11 0 4 72.98 60.18 13.09 o -10 0 4 5059.23 5120.30 76.58 o -9 0 4 1109.63 1188.52 22.36 o -8 0 4 8104.43 8445.24 169.17 o -7 0 4 1137.88 1175.66 19.23 o -6 0 4 10461.66 11120.64 132.33 o -5 0 4 5059.12 5369.79 80.89 o -4 0 4 2992.53 3136.99 48.61 o -3 0 4 2035.73 2009.67 31.80 o -2 0 4 11087.84 10943.46 199.50 o -1 0 4 7956.20 7560.36 108.67 o 0 0 4 471.20 420.93 7.55 o 1 0 4 12768.74 12194.98 246.69 o 2 0 4 27005.07 25378.45 361.93 o 3 0 4 14701.05 14664.68 296.31 o 4 0 4 2548.48 2660.25 55.82 o 5 0 4 9209.50 9658.21 138.98 o 6 0 4 12285.46 14036.54 201.23 o 8 0 4 4359.47 4504.89 54.95 o 9 0 4 222.51 187.92 5.61 o 10 0 4 2162.69 2165.68 34.56 o 11 0 4 825.99 804.31 12.99 o 12 0 4 1907.21 1936.02 32.17 o 13 0 4 2862.46 2823.51 45.43 o 14 0 4 1017.46 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