#------------------------------------------------------------------------------ #$Date: 2016-06-26 04:40:11 +0300 (Sun, 26 Jun 2016) $ #$Revision: 183942 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241745.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_2241745 _cell_angle_alpha 90.000 _cell_angle_beta 124.165 _cell_angle_gamma 90.000 _cell_length_a 18.9274 _cell_length_b 8.2441 _cell_length_c 14.8654 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file wm5303Isup2.hkl _cod_data_source_block I _shelx_title ' mn143_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.74 _shelx_f_squared_multiplier 1.000 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 0 889.08 1162.77 25.39 o 4 0 0 849.67 1083.88 48.78 o 6 0 0 2531.74 2429.04 106.71 o 8 0 0 5313.25 4997.81 122.47 o 10 0 0 140.34 138.58 5.79 o 12 0 0 1416.70 1539.24 67.52 o 14 0 0 1306.12 1392.95 40.46 o 16 0 0 6407.28 6278.95 146.92 o 18 0 0 813.11 848.62 29.70 o 20 0 0 96.66 105.65 15.38 o 1 1 0 715.49 743.83 19.67 o 3 1 0 1649.38 1841.91 33.50 o 5 1 0 3194.46 3569.24 54.66 o 7 1 0 3664.03 3669.74 57.82 o 9 1 0 5527.32 5804.79 89.39 o 11 1 0 6.80 16.05 2.90 o 13 1 0 19.71 24.24 3.70 o 15 1 0 854.74 849.36 16.08 o 17 1 0 320.60 312.99 10.07 o 19 1 0 522.38 483.35 16.85 o 0 2 0 31631.40 35917.36 1177.42 o 2 2 0 16003.45 17679.09 416.07 o 4 2 0 1743.09 1710.99 27.45 o 6 2 0 25501.22 28726.82 849.67 o 8 2 0 1583.12 1899.92 28.35 o 10 2 0 1114.45 1076.29 18.98 o 12 2 0 1153.88 1132.47 19.35 o 14 2 0 531.76 515.40 12.66 o 16 2 0 475.29 482.96 13.18 o 18 2 0 1735.82 1777.08 37.55 o 20 2 0 142.09 200.47 20.42 o 1 3 0 2796.75 2834.66 48.35 o 3 3 0 33.36 67.68 8.70 o 5 3 0 232.65 336.21 13.88 o 7 3 0 9502.97 9666.92 148.09 o 9 3 0 7962.55 7820.39 114.38 o 11 3 0 561.01 534.65 11.44 o 13 3 0 1539.45 1493.81 29.42 o 15 3 0 1983.96 2123.56 46.93 o 17 3 0 349.89 383.90 13.26 o 19 3 0 285.80 273.90 17.88 o 0 4 0 10110.33 12727.78 349.58 o 2 4 0 455.68 429.53 11.16 o 4 4 0 18844.59 18882.72 433.39 o 6 4 0 1766.76 1499.42 29.92 o 8 4 0 51.94 47.46 3.70 o 10 4 0 1629.58 1497.81 31.04 o 12 4 0 4016.23 4114.46 73.82 o 14 4 0 850.21 737.22 18.08 o 16 4 0 26.57 28.75 6.97 o 18 4 0 135.94 168.05 16.83 o 1 5 0 1961.37 1948.86 35.63 o 3 5 0 3915.96 4127.19 79.10 o 5 5 0 6419.60 6502.29 113.88 o 7 5 0 2330.97 2146.49 52.64 o 9 5 0 1230.59 1246.03 31.87 o 11 5 0 4464.19 4605.90 98.48 o 13 5 0 2893.74 3003.76 65.38 o 15 5 0 120.81 127.70 8.34 o 17 5 0 51.78 39.59 6.98 o 0 6 0 3629.01 3901.28 199.46 o 2 6 0 12.22 12.52 4.58 o 4 6 0 34.65 27.70 6.10 o 6 6 0 99.81 124.03 9.59 o 8 6 0 3934.83 3773.99 104.25 o 10 6 0 4083.04 3881.14 82.93 o 12 6 0 68.85 85.27 7.51 o 14 6 0 832.59 817.71 22.09 o 16 6 0 181.29 184.84 10.46 o 1 7 0 3638.27 3569.12 94.18 o 3 7 0 2379.90 2462.60 60.34 o 5 7 0 1070.08 1051.24 25.20 o 7 7 0 543.70 511.33 17.59 o 9 7 0 896.37 892.18 26.92 o 11 7 0 1486.68 1656.98 39.61 o 13 7 0 595.35 667.86 17.96 o 15 7 0 68.37 72.97 11.67 o 0 8 0 86.53 60.06 12.81 o 2 8 0 1441.98 1463.69 43.21 o 4 8 0 181.84 169.86 9.82 o 6 8 0 112.48 93.94 8.65 o 8 8 0 3073.89 3262.66 101.67 o 10 8 0 72.64 60.07 9.47 o 12 8 0 0.83 1.73 9.06 o 1 9 0 6039.68 5939.04 159.36 o 3 9 0 1371.53 1360.81 28.99 o 5 9 0 195.61 211.04 13.26 o 7 9 0 394.86 438.21 16.53 o 9 9 0 232.11 206.27 20.57 o 11 9 0 172.58 198.84 12.46 o 0 10 0 148.37 99.85 7.97 o 2 10 0 45.94 49.42 6.14 o 4 10 0 230.96 254.31 19.62 o 6 10 0 351.77 303.78 13.61 o -19 1 1 347.88 341.49 11.22 o -17 1 1 1606.03 1640.11 31.89 o -15 1 1 1165.94 1103.20 22.37 o -13 1 1 578.59 605.35 14.79 o -11 1 1 139.00 141.31 4.73 o -9 1 1 10443.35 10612.04 172.25 o -7 1 1 23081.84 23497.47 592.79 o -5 1 1 15377.82 16496.83 606.82 o -3 1 1 33303.52 37463.99 1221.30 o -1 1 1 10465.41 11089.28 299.09 o 3 1 1 2767.82 2615.34 43.10 o 5 1 1 1879.75 2025.82 32.86 o 7 1 1 7804.62 8505.12 152.85 o 9 1 1 981.95 1037.64 37.46 o 11 1 1 2605.66 2660.87 44.85 o 13 1 1 5996.55 6146.38 95.71 o 15 1 1 5228.68 5147.09 76.87 o 17 1 1 1158.61 1256.76 45.76 o 19 1 1 414.51 415.60 16.92 o -20 2 1 209.78 160.67 10.24 o -18 2 1 180.77 214.17 10.93 o -16 2 1 5838.68 5693.94 109.71 o -14 2 1 119.50 146.50 6.55 o -12 2 1 97.43 105.05 3.73 o -10 2 1 7030.81 7449.83 114.67 o -8 2 1 8397.84 8139.67 122.21 o -6 2 1 4546.05 4691.12 82.70 o -4 2 1 31842.88 36633.33 1256.35 o -2 2 1 3914.87 4406.24 81.16 o 0 2 1 34359.71 36667.91 848.07 o 2 2 1 44.47 45.17 5.63 o 4 2 1 47.96 56.79 3.63 o 6 2 1 10710.24 11216.17 130.28 o 8 2 1 12354.75 12923.67 171.54 o 10 2 1 1063.08 1076.46 20.89 o 12 2 1 119.97 115.00 5.57 o 14 2 1 28.75 37.35 4.35 o 16 2 1 1262.16 1332.02 26.84 o 18 2 1 178.98 179.16 17.49 o -19 3 1 790.64 736.43 20.53 o -17 3 1 151.42 141.67 8.36 o -15 3 1 188.25 154.61 8.36 o -13 3 1 5608.04 5501.85 85.76 o -11 3 1 1935.50 1733.76 29.81 o -9 3 1 65.66 73.67 2.94 o -7 3 1 226.86 152.53 3.79 o -5 3 1 12319.52 12852.11 242.79 o -3 3 1 28361.75 27865.30 1126.98 o -1 3 1 1944.57 1962.37 34.91 o 1 3 1 212.47 313.77 10.01 o 3 3 1 13751.54 14584.17 216.60 o 5 3 1 1655.41 1348.08 24.58 o 7 3 1 364.32 442.18 8.32 o 9 3 1 1030.35 915.72 17.59 o 11 3 1 4947.35 4861.33 86.33 o 13 3 1 1297.27 1271.86 23.66 o 15 3 1 46.70 48.03 6.02 o 17 3 1 43.20 51.44 8.02 o -18 4 1 52.48 81.58 10.08 o -16 4 1 1541.66 1676.76 38.80 o -14 4 1 1904.04 2007.13 38.08 o -12 4 1 5831.38 5775.70 101.74 o -10 4 1 3752.58 3792.51 63.60 o -8 4 1 359.69 400.73 10.31 o -6 4 1 469.17 530.99 16.29 o -4 4 1 76.91 130.83 6.88 o -2 4 1 1354.52 1525.44 28.73 o 0 4 1 1669.44 1826.53 41.10 o 2 4 1 626.13 696.60 28.20 o 4 4 1 5446.84 5375.01 143.48 o 6 4 1 13746.10 14435.63 390.82 o 8 4 1 3658.30 3515.85 59.10 o 10 4 1 4459.45 4651.52 82.78 o 12 4 1 1839.84 1790.39 37.27 o 14 4 1 186.17 190.16 9.18 o 16 4 1 110.66 99.42 7.93 o 18 4 1 78.97 77.49 8.93 o -17 5 1 36.92 26.76 6.58 o -15 5 1 131.56 102.02 10.38 o -13 5 1 2876.08 2710.70 59.29 o -11 5 1 1413.97 1372.80 45.60 o -9 5 1 1429.45 1318.82 36.46 o -7 5 1 24.59 31.58 3.96 o -5 5 1 557.46 675.10 14.34 o -3 5 1 109.40 142.95 6.33 o -1 5 1 649.46 641.15 12.80 o 1 5 1 1326.29 1566.07 34.17 o 3 5 1 8154.32 8048.53 166.87 o 5 5 1 4781.10 4440.66 85.02 o 7 5 1 233.61 180.37 13.29 o 9 5 1 3232.90 3094.16 74.91 o 11 5 1 4911.02 4714.96 100.37 o 13 5 1 224.10 205.28 11.83 o 15 5 1 11.23 6.60 6.80 o 17 5 1 15.66 20.82 7.85 o -16 6 1 43.70 67.22 7.09 o -14 6 1 1346.05 1307.46 31.36 o -12 6 1 3488.10 3745.70 98.08 o -10 6 1 1782.43 1989.80 44.87 o -8 6 1 566.49 631.97 17.73 o -6 6 1 5192.29 4923.80 93.65 o -4 6 1 4813.26 4790.14 96.28 o -2 6 1 260.35 318.82 11.14 o 0 6 1 89.11 115.98 6.98 o 2 6 1 4527.09 4516.54 95.37 o 4 6 1 4954.69 4634.26 88.93 o 6 6 1 3714.82 3520.10 83.63 o 8 6 1 133.10 139.54 10.36 o 10 6 1 1515.42 1661.27 47.34 o 12 6 1 2571.73 2662.97 58.49 o 14 6 1 147.98 110.06 7.95 o 16 6 1 117.85 167.26 15.08 o -15 7 1 996.43 1149.89 77.75 o -13 7 1 32.34 47.79 6.62 o -11 7 1 149.53 121.90 7.03 o -9 7 1 1174.99 1067.63 24.96 o -7 7 1 852.02 878.41 22.90 o -5 7 1 8912.95 8887.65 205.95 o -3 7 1 2051.28 2040.30 57.56 o -1 7 1 45.27 71.05 7.93 o 1 7 1 90.49 95.31 10.01 o 3 7 1 2.57 17.63 12.65 o 5 7 1 3421.93 3458.40 94.00 o 7 7 1 608.32 586.31 19.56 o 9 7 1 3949.35 3617.93 77.78 o 11 7 1 50.31 90.13 7.76 o 13 7 1 238.30 234.72 15.88 o -14 8 1 122.40 104.26 9.82 o -12 8 1 133.54 139.72 12.02 o -10 8 1 285.61 292.24 13.81 o -8 8 1 3309.94 3239.52 78.66 o -6 8 1 2165.58 2250.28 64.07 o -4 8 1 3067.84 3147.76 67.16 o -2 8 1 1564.37 1519.32 44.76 o 0 8 1 4178.64 4187.63 115.86 o 2 8 1 1639.79 1571.17 39.88 o 4 8 1 291.29 348.36 14.04 o 6 8 1 126.14 136.52 9.09 o 8 8 1 376.14 358.40 15.62 o 10 8 1 106.05 126.67 9.59 o 12 8 1 214.31 260.97 21.16 o -11 9 1 77.62 91.34 8.43 o -9 9 1 30.77 27.67 8.42 o 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4245.05 4358.87 132.82 o 18 0 2 358.72 392.07 19.38 o -21 1 2 753.75 719.74 20.90 o -19 1 2 226.55 234.32 9.36 o -17 1 2 1186.73 1157.44 27.82 o -15 1 2 3966.61 3868.07 64.63 o -13 1 2 3021.48 2978.83 49.88 o -11 1 2 562.00 483.98 11.43 o -9 1 2 866.73 939.28 25.61 o -7 1 2 4699.57 4822.29 90.80 o -5 1 2 15455.33 17555.90 543.41 o -3 1 2 4169.76 4321.63 92.48 o -1 1 2 1114.73 946.48 15.25 o 1 1 2 6306.76 7193.59 127.73 o 3 1 2 846.55 905.95 15.14 o 5 1 2 8131.94 8174.18 122.72 o 7 1 2 5661.46 5730.82 80.05 o 9 1 2 848.50 933.04 17.29 o 11 1 2 5932.84 5886.82 103.55 o 13 1 2 110.88 108.18 6.05 o 15 1 2 257.38 245.02 9.58 o 17 1 2 328.40 315.98 15.58 o -20 2 2 259.46 230.89 10.47 o -18 2 2 71.20 84.71 6.05 o -16 2 2 937.90 956.04 20.14 o -14 2 2 92.85 106.51 4.69 o -12 2 2 5109.88 5151.85 79.78 o -10 2 2 7418.27 7499.05 109.19 o -8 2 2 4560.95 4217.51 69.18 o -6 2 2 8754.52 8968.41 133.52 o -4 2 2 33949.12 37555.47 1004.28 o -2 2 2 182.35 156.57 8.07 o 0 2 2 22023.33 23220.13 541.60 o 2 2 2 228.96 208.17 4.66 o 4 2 2 357.90 390.51 9.75 o 6 2 2 167.21 148.05 3.97 o 8 2 2 3120.19 3178.00 45.15 o 10 2 2 2484.73 2367.48 40.21 o 12 2 2 5465.14 5640.50 93.44 o 14 2 2 993.90 1077.10 24.69 o 16 2 2 880.60 940.36 20.61 o 18 2 2 143.94 140.82 12.56 o -19 3 2 277.18 301.04 17.92 o -17 3 2 1712.47 1827.04 39.84 o -15 3 2 5647.70 5616.80 99.55 o -13 3 2 42.92 67.72 5.91 o -11 3 2 1300.62 1385.53 20.50 o -9 3 2 3983.61 4447.47 81.86 o -7 3 2 752.12 799.74 15.38 o -5 3 2 5485.19 5746.42 96.79 o -3 3 2 1128.32 1366.09 29.29 o -1 3 2 3979.18 3680.15 57.49 o 1 3 2 8168.81 8318.12 137.35 o 3 3 2 15093.17 16217.15 236.15 o 5 3 2 5383.82 4818.85 70.92 o 7 3 2 13515.84 13775.11 182.81 o 9 3 2 179.81 191.78 7.27 o 11 3 2 1747.61 1622.60 31.06 o 13 3 2 132.04 153.74 11.43 o 15 3 2 271.77 317.66 18.54 o 17 3 2 67.06 77.68 11.10 o -20 4 2 1026.99 1053.71 46.79 o -18 4 2 151.32 128.59 12.25 o -16 4 2 205.21 241.11 12.20 o -14 4 2 4123.31 3765.80 67.65 o -12 4 2 2647.62 2567.00 46.34 o -10 4 2 51.38 53.30 3.55 o -8 4 2 1460.91 1570.73 26.60 o -6 4 2 4969.69 4683.70 72.33 o -4 4 2 3546.75 3176.30 55.92 o -2 4 2 1008.51 1064.50 19.35 o 0 4 2 87.97 94.66 6.30 o 2 4 2 11825.92 12274.34 412.71 o 4 4 2 11829.24 11907.93 182.67 o 6 4 2 2083.80 1913.88 31.44 o 8 4 2 891.31 863.69 17.91 o 10 4 2 2198.84 2176.40 40.58 o 12 4 2 3698.53 3615.84 71.11 o 14 4 2 143.42 132.71 7.84 o 16 4 2 195.37 180.17 10.88 o -19 5 2 528.09 609.97 19.60 o -17 5 2 55.96 53.48 7.87 o -15 5 2 1112.55 1121.17 30.89 o -13 5 2 5216.70 5160.32 107.36 o -11 5 2 1005.12 1048.56 24.16 o -9 5 2 42.36 91.13 5.67 o -7 5 2 971.89 980.40 17.04 o -5 5 2 1316.26 1280.91 24.19 o -3 5 2 4397.95 4532.89 80.19 o -1 5 2 191.47 206.92 7.99 o 1 5 2 5924.88 5729.69 139.95 o 3 5 2 23446.85 23930.52 448.94 o 5 5 2 2893.13 2494.75 49.34 o 7 5 2 465.18 455.97 21.38 o 9 5 2 588.26 577.48 23.58 o 11 5 2 1344.38 1317.25 33.47 o 13 5 2 628.17 591.40 18.25 o 15 5 2 280.49 329.03 17.68 o -18 6 2 680.18 628.34 46.86 o -16 6 2 1368.73 1366.70 41.79 o -14 6 2 450.68 430.53 14.22 o -12 6 2 15.99 19.28 5.59 o -10 6 2 1092.16 1144.44 25.25 o -8 6 2 194.22 168.53 7.58 o -6 6 2 940.26 929.01 21.76 o -4 6 2 630.01 674.47 20.05 o -2 6 2 68.18 54.24 6.99 o 0 6 2 3293.00 3093.09 66.47 o 2 6 2 1150.01 1021.38 29.03 o 4 6 2 5671.21 5536.14 105.67 o 6 6 2 5321.12 4964.54 104.34 o 8 6 2 427.58 358.10 31.89 o 10 6 2 278.53 318.01 15.41 o 12 6 2 94.39 102.27 8.95 o 14 6 2 479.15 474.37 17.20 o -15 7 2 74.03 96.49 10.90 o -13 7 2 1146.25 1168.25 36.96 o -11 7 2 1588.20 1578.64 37.61 o -9 7 2 1213.24 1183.44 41.35 o -7 7 2 1250.42 1172.75 30.95 o -5 7 2 4192.49 4271.37 135.07 o -3 7 2 1764.95 1713.26 49.06 o -1 7 2 1309.65 1280.22 37.64 o 1 7 2 578.15 562.27 18.42 o 3 7 2 2676.29 2628.63 51.99 o 5 7 2 285.62 288.47 13.40 o 7 7 2 568.03 557.64 24.27 o 9 7 2 1244.62 1284.22 35.61 o 11 7 2 984.28 954.00 47.74 o 13 7 2 90.08 93.15 10.70 o -14 8 2 65.05 73.13 9.21 o -12 8 2 208.48 267.04 15.06 o -10 8 2 10.14 20.43 7.17 o -8 8 2 168.84 172.83 11.86 o -6 8 2 1176.38 1137.54 30.41 o -4 8 2 2864.98 2860.76 61.35 o -2 8 2 180.41 150.31 11.76 o 0 8 2 1286.27 1198.12 36.46 o 2 8 2 357.25 328.60 11.50 o 4 8 2 1.04 8.25 6.74 o 6 8 2 1761.87 1832.84 51.57 o 8 8 2 25.05 33.36 8.19 o 10 8 2 137.83 213.51 17.19 o -11 9 2 1511.82 1268.79 35.01 o -9 9 2 1416.23 1368.07 56.41 o -7 9 2 5767.79 6033.12 141.31 o -5 9 2 697.09 767.68 22.45 o -3 9 2 1694.40 1695.67 37.86 o -1 9 2 1477.78 1390.32 35.79 o 1 9 2 203.75 189.91 10.09 o 3 9 2 1292.29 1323.71 39.86 o 5 9 2 117.02 154.49 11.94 o 7 9 2 87.58 103.18 10.16 o 9 9 2 1742.73 1572.90 39.53 o -8 10 2 431.81 385.76 13.42 o -6 10 2 131.16 156.62 9.79 o -4 10 2 27.57 22.93 7.61 o -2 10 2 437.97 382.75 11.71 o 0 10 2 22.63 28.17 5.56 o 2 10 2 48.45 59.14 7.37 o 4 10 2 98.17 141.74 15.22 o -21 1 3 281.96 292.76 12.30 o -19 1 3 190.19 223.10 9.95 o -17 1 3 1086.25 1128.42 19.95 o -15 1 3 6648.06 6607.95 108.60 o -13 1 3 448.85 429.84 14.18 o -11 1 3 3094.18 2623.88 42.44 o -9 1 3 47663.28 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1984.90 26.24 o -1 1 8 737.12 656.26 9.91 o 1 1 8 17.09 32.11 3.00 o 3 1 8 369.26 300.14 8.46 o 5 1 8 2967.48 3022.10 48.24 o 7 1 8 234.92 238.90 8.46 o 9 1 8 200.32 189.54 9.15 o 11 1 8 23.63 18.79 5.51 o -22 2 8 246.76 238.85 9.16 o -20 2 8 516.23 467.56 11.21 o -18 2 8 57.57 70.21 4.43 o -16 2 8 1319.90 1337.59 27.70 o -14 2 8 971.41 917.41 18.54 o -12 2 8 785.64 673.91 11.53 o -10 2 8 2107.59 2063.15 26.16 o -8 2 8 12451.13 12336.93 141.41 o -6 2 8 4599.40 4069.40 45.87 o -4 2 8 19857.60 20541.77 251.23 o -2 2 8 1502.61 1315.68 17.54 o 0 2 8 473.82 417.46 11.62 o 2 2 8 1525.01 1471.33 20.29 o 4 2 8 356.37 367.96 9.02 o 6 2 8 147.31 146.92 8.95 o 8 2 8 2587.43 2573.75 48.43 o 10 2 8 228.36 246.26 16.30 o 12 2 8 945.51 899.11 20.97 o -23 3 8 313.11 278.07 13.00 o -21 3 8 501.95 528.72 15.12 o -19 3 8 1657.48 1690.24 31.55 o -17 3 8 1868.78 1810.04 29.65 o -15 3 8 2271.99 2293.32 34.89 o -13 3 8 75.83 89.31 3.73 o -11 3 8 3432.25 3321.42 48.16 o -9 3 8 152.28 159.56 4.42 o -7 3 8 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