#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:39:57 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/11/2241132.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_2241132 _cell_angle_alpha 90.000 _cell_angle_beta 122.244 _cell_angle_gamma 90.000 _cell_length_a 7.6195 _cell_length_b 7.4517 _cell_length_c 8.1457 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7401 _cod_data_source_file wm5211Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' transformed in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.37 _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+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 0 727.47 683.00 14.40 o 3 0 0 5877.88 5963.28 42.91 o 4 0 0 8916.92 8798.23 74.91 o 5 0 0 2930.61 2972.20 23.14 o 6 0 0 3851.82 3904.56 30.09 o 7 0 0 2033.12 2009.82 26.12 o 8 0 0 370.61 393.34 17.90 o 2 1 0 2567.26 2511.82 14.28 o 3 1 0 16298.49 16112.17 79.79 o 4 1 0 5139.23 5119.67 24.81 o 5 1 0 1143.33 1170.45 8.35 o 6 1 0 7445.97 7434.55 40.71 o 7 1 0 14.41 19.09 3.22 o 8 1 0 3058.19 3032.34 42.01 o 1 2 0 851.62 822.08 4.46 o 2 2 0 8170.96 7842.55 33.77 o 3 2 0 7557.69 7597.23 35.55 o 4 2 0 5465.51 5421.51 26.76 o 5 2 0 6890.11 6985.73 34.60 o 6 2 0 2106.70 2077.44 13.44 o 7 2 0 4223.69 4211.63 28.11 o 8 2 0 6.68 8.06 6.01 o 2 3 0 1672.73 1603.49 8.64 o 3 3 0 17481.23 17153.55 73.25 o 4 3 0 4683.73 4698.83 21.89 o 5 3 0 3646.77 3695.05 19.34 o 6 3 0 5936.13 5863.71 29.42 o 7 3 0 422.00 431.30 7.78 o 8 3 0 2686.24 2612.12 30.08 o 0 4 0 16313.50 16072.85 136.64 o 1 4 0 1426.37 1434.87 8.14 o 2 4 0 4276.27 4253.61 20.64 o 3 4 0 4738.22 4798.71 22.88 o 4 4 0 80.07 85.89 3.11 o 5 4 0 3523.34 3595.32 18.28 o 6 4 0 3.46 8.90 2.62 o 7 4 0 3480.34 3504.05 24.60 o 1 5 0 10944.06 10821.60 48.95 o 2 5 0 724.84 706.10 6.21 o 3 5 0 9163.06 9311.81 42.23 o 4 5 0 3435.59 3469.32 18.90 o 5 5 0 3086.73 3050.90 16.68 o 6 5 0 3351.38 3378.86 22.42 o 7 5 0 302.69 309.03 11.44 o 0 6 0 8232.14 8343.80 50.85 o 1 6 0 469.53 464.37 4.50 o 2 6 0 7012.83 7082.94 36.48 o 3 6 0 1549.35 1521.48 11.36 o 4 6 0 3874.54 3862.40 26.14 o 5 6 0 1927.97 1937.02 13.40 o 6 6 0 1412.30 1423.54 14.38 o 1 7 0 2915.37 2898.93 15.84 o 2 7 0 149.52 151.51 3.81 o 3 7 0 1625.09 1630.58 12.88 o 4 7 0 1729.38 1709.02 15.42 o 5 7 0 327.32 312.48 8.00 o 6 7 0 1854.46 1781.29 23.38 o 0 8 0 8609.58 8700.52 67.47 o 1 8 0 392.87 392.16 6.85 o 2 8 0 6085.52 6058.42 37.77 o 3 8 0 739.44 730.09 10.44 o 4 8 0 1931.80 1943.08 22.02 o 5 8 0 575.81 554.65 14.48 o 1 9 0 1035.22 1033.24 13.22 o 2 9 0 196.61 207.03 7.23 o 3 9 0 773.73 783.44 16.36 o 0 10 0 413.83 381.79 26.77 o 1 10 0 160.35 131.98 19.58 o -9 1 1 7.98 -1.24 7.45 o -8 1 1 3.27 -1.06 4.39 o -7 1 1 110.04 109.29 3.73 o -6 1 1 1.79 5.15 1.45 o -5 1 1 11.15 13.88 1.25 o -4 1 1 244.37 248.75 2.92 o -3 1 1 576.61 584.33 4.00 o -2 1 1 2609.72 2677.05 13.97 o -1 1 1 147.08 116.50 1.32 o 0 1 1 2081.31 2098.47 15.65 o 1 1 1 160.81 155.68 1.55 o 2 1 1 149.48 189.42 2.01 o 3 1 1 71.89 65.19 1.70 o 4 1 1 0.85 3.07 1.09 o 5 1 1 23.04 24.57 1.81 o 6 1 1 417.18 408.37 6.29 o 7 1 1 1.66 11.23 4.29 o 8 1 1 386.92 371.58 14.24 o -8 2 1 65.88 57.04 4.93 o -7 2 1 1159.98 1153.77 9.36 o -6 2 1 179.94 167.97 3.74 o -5 2 1 3187.10 3225.71 17.61 o -4 2 1 74.07 71.56 1.70 o -3 2 1 3648.23 3696.29 17.83 o -2 2 1 1025.69 1010.66 5.73 o -1 2 1 7867.83 7540.35 34.36 o 1 2 1 3908.91 3818.41 19.14 o 2 2 1 126.08 127.10 1.79 o 3 2 1 704.81 695.75 5.02 o 4 2 1 3.41 5.97 1.25 o 5 2 1 615.77 614.71 5.85 o 6 2 1 112.73 110.34 3.72 o 7 2 1 109.79 109.85 5.45 o -8 3 1 1.15 -3.13 4.83 o -7 3 1 9.89 9.50 2.78 o -6 3 1 142.73 132.95 3.57 o -5 3 1 293.80 293.87 3.74 o -4 3 1 33.19 42.66 1.62 o -3 3 1 88.61 80.00 1.68 o -1 3 1 10.46 3.04 0.72 o 0 3 1 195.77 158.40 1.75 o 1 3 1 1878.70 1918.42 10.13 o 2 3 1 1424.71 1368.46 8.16 o 3 3 1 90.57 95.41 1.95 o 4 3 1 2229.07 2231.07 11.96 o 5 3 1 5.41 4.72 1.78 o 6 3 1 789.48 794.51 8.38 o 7 3 1 107.11 113.51 6.08 o -8 4 1 32.52 31.39 9.21 o -7 4 1 73.24 69.60 3.76 o -6 4 1 0.09 4.90 2.07 o -5 4 1 278.93 265.07 3.60 o -4 4 1 0.98 3.39 1.27 o -3 4 1 74.99 89.46 2.50 o -2 4 1 1613.14 1643.28 9.91 o -1 4 1 62.64 63.06 1.65 o 0 4 1 1382.50 1386.74 7.55 o 1 4 1 285.55 272.15 2.89 o 2 4 1 589.33 594.01 4.77 o 3 4 1 735.34 747.51 5.79 o 4 4 1 861.28 851.85 6.20 o 5 4 1 195.17 202.08 4.14 o 6 4 1 39.15 42.62 3.28 o 7 4 1 424.01 442.46 11.67 o -8 5 1 1353.18 1330.07 35.89 o -7 5 1 179.29 189.48 6.14 o -6 5 1 1350.83 1394.22 10.78 o -5 5 1 126.51 125.10 3.02 o -4 5 1 1064.06 1089.32 8.37 o -3 5 1 677.12 672.49 5.96 o -2 5 1 247.72 251.89 3.57 o -1 5 1 518.37 520.39 4.52 o 0 5 1 0.92 4.84 0.98 o 1 5 1 2184.33 2171.61 11.49 o 2 5 1 677.56 676.93 5.45 o 3 5 1 685.27 683.90 5.68 o 4 5 1 78.99 81.78 2.62 o 5 5 1 138.39 136.19 4.04 o 6 5 1 35.43 37.50 3.85 o 7 5 1 12.13 0.07 14.54 o -7 6 1 3.16 5.81 6.14 o -6 6 1 8.69 7.49 3.73 o -5 6 1 35.94 37.47 3.04 o -4 6 1 83.61 77.02 3.11 o -3 6 1 94.77 97.28 3.28 o -2 6 1 1415.77 1396.69 9.77 o -1 6 1 286.52 275.62 3.91 o 0 6 1 1008.81 1012.48 6.72 o 1 6 1 1294.76 1278.13 7.88 o 2 6 1 577.21 597.62 5.41 o 3 6 1 2308.79 2303.51 13.95 o 4 6 1 975.21 1000.23 8.24 o 5 6 1 1335.19 1345.89 10.99 o 6 6 1 206.51 214.85 8.38 o -6 7 1 607.50 599.38 12.75 o -5 7 1 348.86 349.29 8.78 o -4 7 1 1247.02 1200.67 11.12 o -3 7 1 366.85 368.07 5.78 o -2 7 1 1951.59 1918.28 12.71 o -1 7 1 513.21 522.36 5.99 o 0 7 1 426.18 411.25 4.68 o 1 7 1 1433.33 1430.04 9.00 o 2 7 1 13.23 17.33 2.14 o 3 7 1 324.41 321.41 5.55 o 4 7 1 382.50 381.57 6.96 o 5 7 1 10.96 18.25 4.74 o -5 8 1 1294.17 1281.27 21.39 o -4 8 1 215.32 224.72 7.67 o -3 8 1 857.07 857.52 10.79 o -2 8 1 1182.64 1200.23 11.85 o -1 8 1 440.88 431.43 6.98 o 0 8 1 1066.91 1083.59 9.23 o 1 8 1 81.51 83.33 3.16 o 2 8 1 505.87 499.62 7.88 o 3 8 1 2.58 8.44 3.85 o 4 8 1 273.63 261.65 9.01 o -4 9 1 33.27 28.77 7.83 o -3 9 1 533.28 527.36 12.51 o -2 9 1 50.79 55.28 5.46 o -1 9 1 780.08 792.40 11.87 o 0 9 1 212.43 216.64 7.24 o 1 9 1 1062.10 1076.96 15.07 o 2 9 1 336.61 350.54 10.70 o 3 9 1 666.02 659.98 13.60 o -1 10 1 516.25 502.54 27.13 o 0 10 1 612.63 594.24 26.90 o -9 0 2 3454.12 3388.84 46.98 o -8 0 2 816.15 791.68 12.82 o -7 0 2 9603.30 9672.03 68.76 o -6 0 2 840.70 853.52 10.02 o -5 0 2 8500.13 8485.40 57.76 o -4 0 2 435.86 424.83 4.95 o -3 0 2 3818.71 3650.09 23.52 o -2 0 2 2514.93 2556.93 17.77 o -1 0 2 1475.37 1452.13 12.63 o 0 0 2 4201.48 4160.07 26.97 o 1 0 2 1010.84 954.99 8.84 o 2 0 2 16665.58 16314.16 140.96 o 3 0 2 3134.37 3161.90 21.78 o 4 0 2 2806.80 2871.83 20.76 o 5 0 2 6219.36 6215.82 46.25 o 6 0 2 20.12 31.13 5.30 o 7 0 2 4475.15 4438.99 61.95 o -9 1 2 111.10 103.12 7.36 o -8 1 2 4349.47 4385.07 27.03 o -7 1 2 692.42 683.18 6.55 o -6 1 2 5981.58 6107.41 29.50 o -5 1 2 4542.43 4516.66 22.37 o -4 1 2 12590.95 12618.68 57.23 o -3 1 2 7653.20 7133.17 33.33 o -2 1 2 7188.41 7028.44 31.99 o 0 1 2 581.03 556.85 3.62 o 2 1 2 1764.92 1777.30 9.58 o 3 1 2 8704.98 8706.69 39.18 o 4 1 2 3868.19 3916.02 20.59 o 5 1 2 5298.84 5296.60 28.61 o 6 1 2 2240.88 2275.78 19.02 o 7 1 2 1134.21 1116.05 20.27 o -9 2 2 1144.23 1152.20 19.01 o -8 2 2 71.72 63.89 3.66 o -7 2 2 5675.58 5695.68 28.70 o -6 2 2 355.10 379.62 4.62 o -5 2 2 11093.35 11179.60 48.91 o -4 2 2 14845.30 14874.41 63.62 o -3 2 2 8974.13 8848.58 41.51 o -1 2 2 2447.69 2399.70 12.17 o 1 2 2 46.88 49.04 2.07 o 2 2 2 11685.12 11395.74 53.23 o 3 2 2 897.31 888.85 6.22 o 4 2 2 6470.41 6557.89 32.31 o 5 2 2 3822.32 3823.46 21.00 o 6 2 2 1430.84 1430.63 12.39 o 7 2 2 3454.65 3397.04 34.20 o -9 3 2 838.85 810.46 18.01 o -8 3 2 3526.43 3563.70 25.86 o -7 3 2 3.78 9.63 2.45 o -6 3 2 4506.27 4570.75 22.58 o -5 3 2 673.27 636.06 5.39 o -4 3 2 6872.28 6880.19 30.92 o -3 3 2 2882.13 2799.96 13.96 o -2 3 2 4628.08 4688.01 23.17 o -1 3 2 18279.61 17772.38 78.13 o 0 3 2 452.06 440.60 4.31 o 1 3 2 14068.67 14113.13 70.60 o 2 3 2 1048.68 1048.71 6.78 o 3 3 2 3178.41 3158.47 17.30 o 4 3 2 2339.38 2378.38 13.28 o 5 3 2 1120.77 1142.05 10.58 o 6 3 2 2013.99 2011.53 15.57 o 7 3 2 40.07 45.03 7.96 o -8 4 2 261.73 265.21 8.10 o -7 4 2 4269.16 4334.99 25.95 o -6 4 2 1740.05 1744.44 10.98 o -5 4 2 4932.18 5000.41 24.56 o -4 4 2 8351.88 8484.02 43.59 o -3 4 2 2713.87 2670.94 15.38 o -2 4 2 17018.35 16596.59 76.90 o -1 4 2 1395.68 1365.65 8.05 o 0 4 2 23073.88 22272.53 137.47 o 1 4 2 206.20 221.34 3.05 o 2 4 2 23671.70 23309.14 115.44 o 3 4 2 452.07 447.07 4.37 o 4 4 2 8874.20 8980.92 40.73 o 5 4 2 1701.67 1701.24 13.12 o 6 4 2 1296.11 1278.43 13.02 o -8 5 2 2700.78 2611.91 28.17 o -7 5 2 2.05 5.47 2.89 o -6 5 2 3417.76 3399.79 18.06 o -5 5 2 430.41 453.34 6.33 o -4 5 2 4103.34 4148.79 22.62 o -3 5 2 2159.01 2171.97 13.53 o -2 5 2 3678.18 3679.80 20.16 o -1 5 2 6627.82 6715.88 32.09 o 0 5 2 136.37 136.01 2.69 o 1 5 2 6038.04 6071.97 29.49 o 2 5 2 1183.58 1184.24 8.87 o 3 5 2 2219.78 2215.91 14.65 o 4 5 2 1933.46 1942.97 12.21 o 5 5 2 820.05 829.14 8.71 o 6 5 2 2136.09 2138.73 22.52 o -7 6 2 2550.69 2487.04 26.70 o -6 6 2 31.05 31.92 3.61 o -5 6 2 5187.92 5176.80 29.04 o -4 6 2 2313.34 2255.88 18.01 o -3 6 2 2869.66 2890.37 17.03 o -2 6 2 3951.84 3948.33 23.10 o -1 6 2 170.58 169.31 2.72 o 0 6 2 2581.17 2606.91 14.06 o 1 6 2 14.49 21.85 1.78 o 2 6 2 2051.91 2104.56 13.37 o 3 6 2 1019.64 1020.01 8.70 o 4 6 2 1908.64 1980.98 15.35 o 5 6 2 2571.03 2613.66 26.15 o -7 7 2 380.02 377.80 16.02 o -6 7 2 2231.94 2220.28 24.37 o -5 7 2 1044.08 1075.07 12.66 o -4 7 2 1709.94 1679.97 15.17 o -3 7 2 3633.34 3605.38 22.21 o -2 7 2 1595.90 1570.25 11.78 o -1 7 2 7164.52 7309.69 40.53 o 0 7 2 27.88 31.58 1.98 o 1 7 2 7650.66 7674.39 49.09 o 2 7 2 490.47 493.22 5.87 o 3 7 2 4333.33 4377.37 32.12 o 4 7 2 523.68 504.39 10.01 o 5 7 2 1682.87 1680.70 48.22 o -6 8 2 9.83 13.03 8.41 o -5 8 2 1918.21 1900.97 23.28 o -4 8 2 85.95 98.00 5.33 o -3 8 2 724.01 719.00 10.45 o -2 8 2 449.83 465.62 7.66 o -1 8 2 69.63 81.83 3.80 o 0 8 2 1522.63 1527.79 11.14 o 1 8 2 1.89 4.39 2.50 o 2 8 2 1434.58 1461.16 14.52 o 3 8 2 716.60 696.99 14.90 o 4 8 2 595.99 624.49 21.59 o -4 9 2 825.23 793.91 16.89 o -3 9 2 2066.31 2023.77 22.23 o -2 9 2 1116.77 1099.98 15.70 o -1 9 2 2819.40 2842.98 24.89 o 0 9 2 88.26 88.92 4.81 o 1 9 2 2736.35 2751.17 27.74 o 2 9 2 166.32 170.62 10.18 o -9 1 3 0.40 1.20 4.66 o -8 1 3 200.19 197.47 5.10 o -7 1 3 75.86 77.77 2.49 o -6 1 3 1024.51 1033.73 7.32 o -5 1 3 461.51 473.87 4.26 o -4 1 3 1037.78 1054.03 6.36 o -3 1 3 28.28 26.51 0.91 o -2 1 3 10.47 19.78 0.96 o -1 1 3 1269.09 1306.16 7.57 o 0 1 3 190.01 232.75 2.44 o 1 1 3 119.00 114.88 1.93 o 2 1 3 44.45 39.71 1.47 o 3 1 3 62.50 62.75 1.87 o 4 1 3 746.56 722.71 6.07 o 5 1 3 27.51 29.99 2.53 o 6 1 3 370.01 351.84 10.10 o -9 2 3 192.27 196.05 8.16 o -8 2 3 81.39 79.22 3.44 o -7 2 3 469.85 466.95 5.56 o -6 2 3 0.05 -0.44 1.28 o -5 2 3 1160.94 1165.49 7.14 o -4 2 3 401.94 406.17 5.02 o -3 2 3 906.56 843.53 5.22 o -2 2 3 244.87 216.83 2.15 o -1 2 3 2476.68 2496.32 12.39 o 0 2 3 1558.82 1566.74 9.52 o 1 2 3 1542.71 1553.37 9.94 o 2 2 3 1184.70 1187.69 7.88 o 3 2 3 1034.02 1023.31 7.08 o 4 2 3 346.41 341.58 4.10 o 5 2 3 1034.18 1013.88 9.42 o 6 2 3 353.83 361.10 9.99 o -9 3 3 129.37 129.75 8.63 o -8 3 3 271.33 260.64 6.36 o -7 3 3 73.78 70.54 2.47 o -6 3 3 742.51 713.48 5.80 o -5 3 3 80.14 75.78 1.99 o -4 3 3 439.20 405.03 3.67 o -3 3 3 231.01 243.91 2.67 o -2 3 3 1738.81 1726.18 9.27 o -1 3 3 302.02 296.58 2.77 o 0 3 3 3470.56 3628.76 19.28 o 1 3 3 8.06 5.56 1.12 o 2 3 3 92.45 100.73 2.76 o 3 3 3 263.04 254.02 3.33 o 4 3 3 14.54 20.67 2.01 o 5 3 3 14.80 15.79 2.91 o 6 3 3 23.37 19.20 5.95 o -9 4 3 446.02 418.17 16.04 o -8 4 3 46.61 44.26 4.16 o -7 4 3 744.45 774.34 7.30 o -6 4 3 0.06 2.05 1.68 o -5 4 3 683.94 699.42 5.74 o -4 4 3 302.21 291.44 3.95 o -3 4 3 1640.07 1677.57 10.22 o -2 4 3 5.33 6.75 0.87 o -1 4 3 221.03 199.25 2.72 o 0 4 3 644.50 650.40 5.77 o 1 4 3 90.14 83.84 2.43 o 2 4 3 584.38 581.24 6.25 o 3 4 3 9.84 13.41 2.15 o 4 4 3 16.64 15.35 2.68 o 5 4 3 138.72 145.61 5.06 o 6 4 3 21.62 28.44 6.51 o -8 5 3 1.08 6.61 5.48 o -7 5 3 3.19 2.78 2.52 o -6 5 3 454.38 422.53 6.47 o -5 5 3 79.47 79.12 2.93 o -4 5 3 281.19 283.40 4.36 o -3 5 3 500.74 491.68 5.20 o -2 5 3 60.57 58.94 1.97 o -1 5 3 1813.49 1814.28 11.53 o 0 5 3 507.53 491.45 5.33 o 1 5 3 325.02 330.32 4.48 o 2 5 3 1010.51 1005.95 8.54 o 3 5 3 562.62 566.10 6.95 o 4 5 3 247.92 246.58 6.92 o 5 5 3 280.98 295.84 12.17 o -8 6 3 64.13 56.16 9.01 o -7 6 3 1586.97 1611.60 18.77 o -6 6 3 17.25 17.18 3.60 o -5 6 3 2012.22 2001.16 14.28 o -4 6 3 351.79 355.01 5.49 o -3 6 3 3472.67 3499.44 19.88 o -2 6 3 101.26 106.80 3.05 o -1 6 3 1851.31 1853.27 10.78 o 0 6 3 531.44 529.92 5.42 o 1 6 3 821.18 828.67 8.04 o 2 6 3 337.01 327.65 5.76 o 3 6 3 120.53 120.08 4.21 o 4 6 3 3.45 10.70 4.54 o 5 6 3 27.74 41.73 9.68 o -7 7 3 3.00 10.26 6.41 o -6 7 3 163.76 183.15 7.70 o -5 7 3 72.57 66.86 4.41 o -4 7 3 69.62 73.94 3.70 o -3 7 3 567.69 556.28 7.11 o -2 7 3 99.24 97.02 3.23 o -1 7 3 1025.47 1049.66 7.69 o 0 7 3 66.87 67.14 2.38 o 1 7 3 684.98 700.84 8.28 o 2 7 3 242.81 251.95 6.59 o 3 7 3 877.65 867.86 13.86 o 4 7 3 605.13 574.34 21.48 o -6 8 3 0.29 -6.35 7.53 o -5 8 3 146.27 141.08 7.48 o -4 8 3 189.99 179.69 7.28 o -3 8 3 60.40 65.04 4.25 o -2 8 3 435.89 437.19 8.05 o -1 8 3 12.90 11.82 3.08 o 0 8 3 1394.26 1414.25 11.36 o 1 8 3 98.04 101.24 4.68 o 2 8 3 1447.57 1467.10 16.16 o 3 8 3 281.79 255.39 11.33 o -4 9 3 1757.80 1688.89 22.72 o -3 9 3 376.93 386.84 12.88 o -2 9 3 806.38 782.13 12.91 o -1 9 3 888.54 899.34 13.17 o 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