#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241028.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_2241028 _cell_angle_alpha 90.000 _cell_angle_beta 100.091 _cell_angle_gamma 90.000 _cell_length_a 12.3270 _cell_length_b 13.3114 _cell_length_c 7.9673 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.8238 _cod_data_source_file wm5204Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.78 _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 2 0 0 22575.95 27791.71 1055.81 o 3 0 0 1055.50 1231.12 21.67 o 4 0 0 8977.31 9063.67 140.75 o 5 0 0 1080.79 1155.54 22.94 o 6 0 0 15.50 24.01 7.30 o 7 0 0 133.13 176.93 12.59 o 8 0 0 382.85 400.31 17.75 o 9 0 0 1189.31 1059.30 27.74 o 10 0 0 1871.87 1821.38 39.59 o 11 0 0 1978.36 1950.70 54.80 o 12 0 0 1.68 5.80 13.32 o 13 0 0 452.68 528.24 39.07 o 14 0 0 0.79 -11.15 21.28 o 2 1 0 418.51 557.75 7.39 o 3 1 0 6.90 18.17 3.05 o 4 1 0 2362.97 2101.12 26.87 o 5 1 0 2006.74 1706.33 23.11 o 6 1 0 1762.56 1403.61 20.69 o 7 1 0 528.51 371.74 11.15 o 8 1 0 1424.57 1169.34 20.60 o 9 1 0 893.02 749.28 17.89 o 10 1 0 18.49 13.73 8.46 o 11 1 0 49.45 57.98 9.04 o 12 1 0 27.89 4.59 8.93 o 13 1 0 12.34 49.69 9.66 o 14 1 0 30.01 49.53 14.26 o 0 2 0 11526.31 14434.80 257.93 o 1 2 0 1704.94 2164.31 42.35 o 2 2 0 12507.85 15744.43 433.44 o 3 2 0 742.81 921.83 14.92 o 4 2 0 1829.13 1655.44 21.70 o 5 2 0 677.33 661.71 11.01 o 6 2 0 1775.37 1653.83 21.86 o 7 2 0 1370.09 1268.16 18.88 o 8 2 0 469.79 435.19 13.39 o 9 2 0 1980.41 1862.50 28.81 o 10 2 0 1015.24 1027.32 20.35 o 11 2 0 1094.49 1093.59 21.81 o 12 2 0 258.09 285.06 13.45 o 13 2 0 405.34 472.44 28.02 o 14 2 0 44.47 68.46 12.81 o 1 3 0 7022.91 8281.00 96.64 o 2 3 0 2815.47 3181.30 243.71 o 3 3 0 577.45 413.49 15.19 o 4 3 0 5070.51 4676.52 74.49 o 5 3 0 1744.43 1483.62 23.37 o 6 3 0 2437.08 2192.40 35.69 o 7 3 0 2954.16 2684.79 39.96 o 8 3 0 722.17 644.63 15.57 o 9 3 0 2249.06 2058.83 28.73 o 10 3 0 43.78 46.68 7.78 o 11 3 0 76.86 83.67 9.90 o 12 3 0 57.15 105.17 14.04 o 13 3 0 3.45 45.06 14.54 o 14 3 0 8.90 -2.28 17.39 o 0 4 0 2404.99 1977.49 33.55 o 1 4 0 21695.33 24594.05 285.91 o 2 4 0 2324.58 2832.46 38.36 o 3 4 0 14690.23 16137.42 289.02 o 4 4 0 1033.84 1047.02 27.89 o 5 4 0 2872.67 2960.12 46.03 o 6 4 0 337.57 268.04 11.21 o 7 4 0 2304.21 2333.47 36.06 o 8 4 0 698.07 570.05 18.67 o 9 4 0 785.97 817.48 22.43 o 10 4 0 54.00 43.96 17.24 o 11 4 0 114.25 155.11 14.46 o 12 4 0 575.90 731.39 25.00 o 13 4 0 56.00 65.02 24.29 o 14 4 0 169.74 182.31 17.32 o 1 5 0 318.87 375.20 10.34 o 2 5 0 3355.93 3431.62 46.21 o 3 5 0 455.37 546.81 18.42 o 4 5 0 555.70 540.46 19.89 o 5 5 0 8.70 2.54 13.52 o 6 5 0 9.19 3.49 12.05 o 7 5 0 109.05 122.15 9.12 o 8 5 0 414.52 329.96 13.93 o 9 5 0 218.87 256.55 13.76 o 10 5 0 1.94 -0.06 10.44 o 11 5 0 23.33 22.28 16.58 o 12 5 0 0.14 7.63 12.89 o 13 5 0 29.55 50.45 20.61 o 1 6 0 7821.19 7913.38 93.79 o 2 6 0 1159.23 1520.62 38.13 o 3 6 0 5673.63 5660.55 74.36 o 4 6 0 640.11 720.50 25.32 o 5 6 0 1778.37 1679.37 37.43 o 6 6 0 876.43 812.60 54.98 o 7 6 0 1015.82 985.98 33.09 o 8 6 0 1368.46 1230.27 30.42 o 9 6 0 271.67 312.90 14.84 o 10 6 0 471.16 446.36 17.45 o 11 6 0 142.70 170.35 22.54 o 12 6 0 330.49 344.69 18.47 o 13 6 0 31.46 18.48 22.82 o 1 7 0 29.05 26.75 5.34 o 2 7 0 205.20 205.08 8.11 o 3 7 0 1002.71 1022.88 19.41 o 4 7 0 120.78 132.09 11.31 o 5 7 0 437.84 502.38 26.03 o 6 7 0 580.17 602.74 28.35 o 7 7 0 3.96 8.34 15.46 o 8 7 0 545.59 597.68 31.10 o 9 7 0 49.41 76.86 24.14 o 10 7 0 87.01 145.33 23.96 o 11 7 0 4.60 4.31 10.00 o 12 7 0 5.65 -9.19 15.37 o 13 7 0 19.31 6.40 25.29 o 0 8 0 2161.88 2786.09 49.05 o 1 8 0 1316.68 1194.73 19.50 o 2 8 0 2082.52 2552.03 33.75 o 3 8 0 760.97 541.03 17.34 o 4 8 0 1126.75 1175.60 22.97 o 5 8 0 1155.65 1055.05 42.61 o 6 8 0 1282.82 1401.11 59.38 o 7 8 0 377.94 365.34 33.57 o 8 8 0 849.19 923.36 54.30 o 9 8 0 260.35 270.72 52.28 o 10 8 0 517.52 541.56 33.22 o 11 8 0 202.77 196.17 29.56 o 12 8 0 147.20 120.99 33.11 o 1 9 0 213.54 223.15 9.13 o 2 9 0 204.33 225.74 9.77 o 3 9 0 529.38 461.77 17.72 o 4 9 0 75.67 88.43 9.63 o 5 9 0 77.28 54.00 16.16 o 6 9 0 140.10 114.06 18.46 o 7 9 0 74.02 82.70 19.34 o 8 9 0 164.01 156.32 22.02 o 9 9 0 7.84 -6.54 22.54 o 10 9 0 67.15 69.39 30.94 o 11 9 0 1.10 -30.00 30.00 o 12 9 0 2.99 5.63 35.74 o 0 10 0 2620.51 2812.36 50.82 o 1 10 0 958.44 985.25 18.12 o 2 10 0 1066.07 1154.20 19.15 o 3 10 0 542.15 478.19 19.54 o 4 10 0 1462.63 1535.66 28.75 o 5 10 0 1171.33 1105.81 28.61 o 6 10 0 745.43 828.79 36.15 o 7 10 0 338.39 387.57 25.27 o 8 10 0 274.17 280.59 27.03 o 9 10 0 213.11 240.04 31.60 o 10 10 0 129.97 130.88 33.54 o 11 10 0 54.39 1.59 33.96 o 1 11 0 55.53 57.23 8.40 o 2 11 0 5.31 5.51 7.35 o 3 11 0 139.63 82.65 12.64 o 4 11 0 15.61 25.96 10.43 o 5 11 0 0.93 10.18 9.59 o 6 11 0 7.87 21.97 19.13 o 7 11 0 0.25 12.31 21.26 o 8 11 0 0.00 -25.10 25.10 o 9 11 0 15.46 59.11 29.59 o 10 11 0 10.23 -32.29 32.29 o 0 12 0 108.46 142.01 13.91 o 1 12 0 7.76 14.01 8.19 o 2 12 0 255.24 199.14 13.79 o 3 12 0 720.54 834.18 23.26 o 4 12 0 948.46 840.62 37.47 o 5 12 0 1082.56 1132.14 40.92 o 6 12 0 1120.40 1139.61 42.63 o 7 12 0 828.39 926.84 45.74 o 8 12 0 266.64 253.13 33.14 o 9 12 0 114.60 146.08 32.23 o 1 13 0 34.24 24.29 8.84 o 2 13 0 11.09 1.62 11.51 o 3 13 0 2.53 0.63 11.00 o 4 13 0 1.35 19.89 12.21 o 5 13 0 0.11 -9.96 11.50 o 6 13 0 0.17 3.60 26.18 o 7 13 0 24.35 27.20 26.42 o 8 13 0 5.99 39.89 31.75 o 0 14 0 180.30 198.04 16.17 o 1 14 0 192.76 194.18 11.17 o 2 14 0 244.57 197.61 14.09 o 3 14 0 522.26 556.45 22.11 o 4 14 0 598.17 613.93 22.33 o 5 14 0 407.41 419.78 30.13 o 6 14 0 316.89 308.31 21.70 o 7 14 0 243.52 215.31 32.79 o 1 15 0 0.76 -1.54 10.60 o 2 15 0 5.76 18.61 17.67 o 3 15 0 18.89 -13.34 13.34 o 4 15 0 17.44 27.96 13.96 o 5 15 0 8.37 12.42 19.36 o 0 16 0 166.85 167.94 16.96 o 1 16 0 138.27 157.44 17.54 o 2 16 0 82.35 74.19 27.66 o -14 1 1 176.39 210.89 12.48 o -13 1 1 312.11 375.52 17.52 o -12 1 1 120.72 130.07 10.56 o -11 1 1 666.59 715.71 18.47 o -10 1 1 32.21 29.03 8.48 o -9 1 1 2681.48 2528.48 35.57 o -8 1 1 512.76 423.49 13.13 o -7 1 1 4766.55 4248.51 51.83 o -6 1 1 1840.82 2055.78 27.43 o -5 1 1 20346.45 20952.08 243.21 o -4 1 1 723.60 678.84 11.54 o -3 1 1 33902.96 37948.70 440.86 o -2 1 1 3584.40 4275.76 50.44 o -1 1 1 10490.87 12774.14 226.47 o 0 1 1 11631.63 14868.13 229.92 o 1 1 1 17851.01 21130.71 246.40 o 2 1 1 963.78 1223.04 18.83 o 3 1 1 2.80 -3.56 3.56 o 4 1 1 2300.42 2184.47 30.15 o 5 1 1 113.71 186.52 7.18 o 6 1 1 7245.37 6831.90 82.18 o 7 1 1 331.80 371.68 12.02 o 8 1 1 5713.22 5197.66 60.99 o 9 1 1 36.83 49.09 8.65 o 10 1 1 1898.63 1776.99 53.07 o 11 1 1 257.28 230.71 11.85 o 12 1 1 270.46 296.53 16.55 o 13 1 1 3.21 -3.22 12.99 o 14 1 1 40.33 66.23 11.88 o -14 2 1 89.11 151.01 11.52 o -13 2 1 141.34 131.19 13.73 o -12 2 1 498.16 452.63 15.59 o -11 2 1 251.89 238.55 11.68 o -10 2 1 313.08 277.34 11.60 o -9 2 1 43.53 40.92 7.95 o -8 2 1 122.12 109.07 7.73 o -7 2 1 11.07 1.63 4.90 o -6 2 1 557.87 654.54 11.57 o -5 2 1 174.56 188.98 8.42 o -4 2 1 1290.23 1391.11 18.55 o -3 2 1 1602.27 1626.98 22.45 o -2 2 1 1204.03 1187.68 16.52 o -1 2 1 9540.07 10126.96 110.25 o 0 2 1 23225.04 22910.98 353.15 o 1 2 1 17926.24 17972.50 226.22 o 2 2 1 5805.65 5522.62 98.02 o 3 2 1 7880.19 7494.94 88.15 o 4 2 1 3548.88 3193.36 39.54 o 5 2 1 374.17 308.06 8.62 o 6 2 1 1141.64 1007.23 15.90 o 7 2 1 348.86 286.18 11.06 o 8 2 1 2.38 18.33 7.81 o 9 2 1 91.20 67.23 8.76 o 10 2 1 124.28 127.39 10.35 o 11 2 1 2.46 -2.37 9.00 o 12 2 1 55.78 56.97 9.75 o 13 2 1 11.36 31.35 12.11 o 14 2 1 23.71 41.77 12.07 o -14 3 1 230.66 250.14 17.16 o -13 3 1 140.51 164.42 18.93 o -12 3 1 622.33 652.01 24.04 o -11 3 1 50.47 49.79 9.19 o -10 3 1 362.62 362.00 15.72 o -9 3 1 274.20 250.06 13.98 o -8 3 1 1671.78 1577.66 30.45 o -7 3 1 211.65 205.61 16.82 o -6 3 1 6619.19 6486.64 84.75 o -5 3 1 3386.19 3316.49 54.43 o -4 3 1 10164.77 10132.80 140.66 o -3 3 1 4911.06 5423.32 69.91 o -2 3 1 13181.00 15017.60 188.33 o -1 3 1 5454.86 6430.09 75.43 o 0 3 1 13.29 26.50 3.72 o 2 3 1 1697.26 2043.06 25.72 o 3 3 1 44.83 81.46 4.37 o 4 3 1 1417.74 1769.69 22.11 o 5 3 1 3248.64 2989.97 37.49 o 6 3 1 2774.71 2889.63 35.09 o 7 3 1 3503.73 3249.78 39.62 o 8 3 1 1693.85 1720.62 24.93 o 9 3 1 2500.45 2293.88 31.58 o 10 3 1 474.35 463.53 15.47 o 11 3 1 226.33 229.70 12.92 o 12 3 1 65.32 63.34 11.75 o 13 3 1 104.39 121.50 14.27 o 14 3 1 17.19 25.11 19.83 o -14 4 1 45.08 49.98 21.34 o -13 4 1 30.91 -2.19 12.85 o -12 4 1 235.49 235.78 15.74 o -11 4 1 6.65 -3.93 10.87 o -10 4 1 274.14 277.51 14.90 o -9 4 1 180.74 193.54 14.71 o -8 4 1 56.63 70.20 9.95 o -7 4 1 658.65 531.72 15.23 o -6 4 1 343.39 390.96 11.95 o -5 4 1 380.39 339.69 10.08 o -4 4 1 829.92 938.04 48.65 o -3 4 1 792.53 689.83 25.73 o -2 4 1 451.69 573.66 10.19 o -1 4 1 13503.62 13790.38 173.40 o 0 4 1 937.57 792.36 11.75 o 1 4 1 2033.94 2013.37 25.76 o 2 4 1 440.36 433.87 9.43 o 3 4 1 620.09 724.93 33.42 o 4 4 1 2026.75 2390.83 113.55 o 5 4 1 51.42 21.29 5.96 o 6 4 1 695.03 657.27 16.01 o 7 4 1 82.08 51.93 8.77 o 8 4 1 58.75 38.95 9.60 o 9 4 1 5.77 26.66 10.58 o 10 4 1 11.97 14.81 17.01 o 11 4 1 35.48 37.02 12.62 o 12 4 1 60.67 42.03 15.79 o 13 4 1 0.65 22.32 16.88 o -14 5 1 115.19 141.57 23.96 o -13 5 1 94.77 88.97 14.15 o -12 5 1 386.05 456.75 25.05 o -11 5 1 109.85 88.72 12.82 o -10 5 1 170.40 191.47 12.88 o -9 5 1 732.45 734.43 21.97 o -8 5 1 1660.60 1580.61 28.91 o -7 5 1 81.18 70.80 7.92 o -6 5 1 8174.76 9110.61 657.58 o -5 5 1 24.37 70.95 13.87 o -4 5 1 12616.78 13054.52 236.15 o -3 5 1 4699.12 5576.85 72.63 o -2 5 1 15159.36 16232.47 176.55 o -1 5 1 3218.22 3402.42 41.86 o 0 5 1 2290.78 2481.66 29.48 o 1 5 1 6.73 23.24 4.32 o 2 5 1 2124.07 2226.74 26.82 o 3 5 1 7495.44 7470.30 96.42 o 4 5 1 3853.20 4533.29 66.30 o 5 5 1 4121.16 3738.74 56.62 o 6 5 1 314.63 364.00 15.97 o 7 5 1 4224.55 3895.43 55.49 o 8 5 1 238.57 251.73 12.45 o 9 5 1 1190.91 1147.72 34.60 o 10 5 1 25.01 14.03 11.64 o 11 5 1 181.40 196.94 17.27 o 12 5 1 31.66 42.10 14.24 o 13 5 1 131.44 163.79 17.09 o -13 6 1 45.91 50.75 12.73 o -12 6 1 7.89 -13.50 13.50 o -11 6 1 47.94 55.73 14.29 o -10 6 1 18.40 -3.85 9.30 o -9 6 1 13.38 11.98 8.73 o -8 6 1 94.05 92.16 20.19 o -7 6 1 263.33 278.07 29.29 o -6 6 1 394.00 413.34 42.92 o -5 6 1 337.04 341.45 18.68 o -4 6 1 20.56 40.73 6.98 o -3 6 1 213.09 230.88 9.16 o -2 6 1 127.71 152.81 6.27 o -1 6 1 250.31 224.13 8.47 o 0 6 1 3755.55 4112.39 47.20 o 1 6 1 6.81 12.92 5.00 o 2 6 1 1997.50 1940.53 24.38 o 3 6 1 592.28 640.86 14.24 o 4 6 1 584.44 519.15 24.96 o 5 6 1 1748.84 1689.24 27.42 o 6 6 1 51.22 39.94 7.25 o 7 6 1 492.44 471.59 15.40 o 8 6 1 0.89 7.57 10.83 o 9 6 1 4.75 -2.93 12.30 o 10 6 1 565.25 560.80 27.79 o 11 6 1 154.01 138.40 18.90 o 12 6 1 65.38 68.18 15.80 o 13 6 1 0.23 -10.02 15.42 o -13 7 1 147.75 153.67 15.34 o -12 7 1 56.96 61.08 11.56 o -11 7 1 448.75 450.02 23.65 o -10 7 1 1158.50 1226.73 115.51 o -9 7 1 849.94 837.40 37.91 o -8 7 1 1224.65 1016.49 43.87 o -7 7 1 728.58 801.81 32.22 o -6 7 1 1472.40 1174.64 34.19 o -5 7 1 766.15 955.01 47.03 o -4 7 1 1236.60 970.16 18.79 o -3 7 1 97.46 112.50 9.75 o -2 7 1 827.58 612.45 13.47 o -1 7 1 2498.66 2626.87 32.85 o 0 7 1 4657.72 4386.42 50.70 o 1 7 1 1965.53 2199.00 29.50 o 2 7 1 786.42 769.46 13.85 o 3 7 1 2148.46 2079.00 31.74 o 4 7 1 295.03 289.71 20.46 o 5 7 1 1483.44 1367.93 24.37 o 6 7 1 594.93 639.95 17.47 o 7 7 1 857.55 845.27 26.58 o 8 7 1 264.17 260.79 13.37 o 9 7 1 945.01 930.59 23.37 o 10 7 1 564.76 595.33 30.93 o 11 7 1 293.54 308.84 18.61 o 12 7 1 80.24 85.25 27.88 o -12 8 1 2.00 3.51 29.18 o -11 8 1 110.07 110.51 27.87 o -10 8 1 89.75 82.96 25.02 o -9 8 1 24.24 49.71 20.38 o -8 8 1 246.81 304.32 36.83 o -7 8 1 88.59 80.12 18.60 o -6 8 1 125.34 129.84 26.86 o -5 8 1 232.87 206.42 16.59 o -4 8 1 94.09 131.43 10.76 o -3 8 1 10.38 6.32 7.81 o -2 8 1 950.10 861.79 17.15 o -1 8 1 32.85 53.32 6.69 o 0 8 1 2627.96 2492.16 31.60 o 1 8 1 147.87 178.48 8.42 o 2 8 1 119.08 134.46 7.50 o 3 8 1 794.52 742.12 18.62 o 4 8 1 0.79 5.35 7.64 o 5 8 1 274.28 278.83 13.66 o 6 8 1 125.04 113.52 18.07 o 7 8 1 195.07 277.71 24.50 o 8 8 1 0.16 -6.34 24.50 o 9 8 1 25.29 -5.99 21.66 o 10 8 1 13.05 12.74 11.76 o 11 8 1 13.00 -2.09 24.35 o 12 8 1 0.12 20.81 19.05 o -12 9 1 40.21 20.76 36.22 o -11 9 1 253.41 346.60 41.90 o -10 9 1 373.04 336.06 30.25 o -9 9 1 744.72 918.50 42.60 o -8 9 1 246.65 160.71 22.62 o -7 9 1 622.71 798.39 66.78 o -6 9 1 85.45 51.23 17.01 o -5 9 1 654.70 813.28 20.13 o -4 9 1 353.77 261.35 12.38 o -3 9 1 527.33 621.27 18.56 o -2 9 1 437.88 412.77 12.16 o -1 9 1 2490.07 2588.13 33.25 o 0 9 1 4449.95 3879.80 46.72 o 1 9 1 5139.05 5335.73 62.07 o 2 9 1 2670.16 2726.96 36.69 o 3 9 1 2097.21 2094.55 34.07 o 4 9 1 1167.94 1135.95 23.52 o 5 9 1 694.73 638.89 30.27 o 6 9 1 476.65 544.57 22.08 o 7 9 1 44.54 31.84 18.68 o 8 9 1 112.47 118.17 22.67 o 9 9 1 59.97 54.00 23.67 o 10 9 1 215.86 244.23 30.24 o 11 9 1 112.99 90.00 37.05 o -11 10 1 12.38 14.42 37.51 o -10 10 1 21.82 21.17 30.71 o -9 10 1 35.08 43.62 25.72 o -8 10 1 47.04 33.97 22.00 o -7 10 1 35.02 21.69 30.76 o -6 10 1 66.52 69.34 19.65 o -5 10 1 22.51 -6.58 11.95 o -4 10 1 5.53 8.83 9.74 o -3 10 1 1.72 16.11 11.08 o -2 10 1 47.39 21.64 6.99 o -1 10 1 136.29 216.71 9.95 o 0 10 1 218.42 137.42 9.20 o 1 10 1 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