#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241013.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_2241013 _cell_angle_alpha 108.992 _cell_angle_beta 93.900 _cell_angle_gamma 92.457 _cell_length_a 8.8213 _cell_length_b 12.3364 _cell_length_c 12.7697 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7690 _cod_data_source_file wm5193Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ralph42 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 31671.96 32288.47 556.56 o 3 0 0 3649.49 3713.15 81.16 o 4 0 0 9411.32 10036.06 193.25 o 5 0 0 1237.49 1293.43 47.41 o 6 0 0 226.61 217.38 38.56 o 7 0 0 1479.33 1514.65 60.75 o 8 0 0 121.93 91.98 24.56 o 9 0 0 612.16 678.85 80.94 o 10 0 0 0.44 -4.24 40.68 o 11 0 0 424.37 455.53 78.82 o -11 1 0 701.18 727.16 92.38 o -10 1 0 5.90 7.63 38.56 o -9 1 0 45.94 88.99 42.80 o -8 1 0 435.07 431.31 63.77 o -7 1 0 330.59 269.51 44.07 o -6 1 0 667.61 731.40 55.94 o -5 1 0 584.23 76.42 70.13 o -4 1 0 2326.83 2434.64 65.59 o -3 1 0 2626.94 2789.13 95.34 o -2 1 0 1640.76 1683.13 44.50 o 0 1 0 19032.07 19369.19 255.43 o 1 1 0 708.39 682.13 12.34 o 2 1 0 41045.66 42349.36 589.04 o 3 1 0 5425.37 5575.97 109.79 o 4 1 0 3383.22 3390.94 78.42 o 5 1 0 4406.10 4304.15 98.95 o 6 1 0 2721.43 2719.20 76.50 o 7 1 0 1963.23 1940.11 66.12 o 8 1 0 0.85 41.95 34.75 o 9 1 0 790.73 862.33 87.72 o 10 1 0 4.45 -21.61 38.56 o 11 1 0 230.98 293.66 66.11 o -11 2 0 1457.78 1556.02 125.01 o -10 2 0 317.38 452.57 77.55 o -9 2 0 1130.44 1134.10 73.31 o -8 2 0 427.89 400.81 41.49 o -7 2 0 781.36 769.51 49.37 o -6 2 0 20.42 24.28 18.46 o -5 2 0 1335.96 1202.76 49.84 o -4 2 0 110.86 48.93 23.31 o -2 2 0 2977.06 2987.39 108.06 o -1 2 0 1320.73 1326.28 35.35 o 0 2 0 4528.65 4529.79 47.98 o 1 2 0 3599.69 3717.06 43.42 o 2 2 0 22941.23 23412.10 327.83 o 3 2 0 1542.78 1522.02 39.60 o 4 2 0 6410.62 6861.79 134.61 o 5 2 0 4624.69 4534.14 100.15 o 6 2 0 2787.68 2913.57 91.53 o 7 2 0 1347.03 1423.51 55.61 o 8 2 0 930.23 956.83 78.82 o 9 2 0 2198.34 2256.05 123.31 o 10 2 0 255.94 279.25 60.17 o 11 2 0 1113.16 925.05 100.43 o -11 3 0 1091.22 1109.81 119.92 o -10 3 0 60.67 117.38 57.21 o -9 3 0 571.68 652.97 55.78 o -8 3 0 675.22 696.53 66.74 o -7 3 0 696.12 609.95 56.15 o -6 3 0 198.74 156.20 27.33 o -5 3 0 2156.27 2264.82 88.14 o -4 3 0 1083.93 1162.26 47.49 o -2 3 0 5808.86 5649.64 186.03 o -1 3 0 7224.01 7503.38 99.63 o 0 3 0 414.47 386.77 11.20 o 1 3 0 2318.21 2432.80 31.69 o 2 3 0 1776.13 1631.11 33.08 o 3 3 0 337.83 298.87 14.18 o 4 3 0 124.52 91.72 13.34 o 5 3 0 1179.50 1050.34 41.10 o 6 3 0 1094.51 1140.40 56.36 o 7 3 0 1355.71 1197.10 76.28 o 8 3 0 517.77 553.00 63.14 o 9 3 0 596.30 534.77 69.07 o 10 3 0 459.93 411.04 65.68 o 11 3 0 601.27 733.51 88.56 o -11 4 0 537.37 564.44 90.68 o -10 4 0 182.38 190.26 42.95 o -9 4 0 450.97 536.65 72.46 o -8 4 0 1186.55 1219.27 88.56 o -7 4 0 310.85 350.44 40.23 o -6 4 0 2498.65 2529.38 100.85 o -5 4 0 2612.77 2738.71 108.06 o -4 4 0 2379.58 2443.96 62.88 o -3 4 0 3712.91 3934.32 194.08 o -2 4 0 8846.74 8675.98 204.67 o -1 4 0 6417.22 6629.22 91.05 o 0 4 0 3592.86 3461.98 41.37 o 1 4 0 2238.62 2432.92 34.94 o 2 4 0 5998.83 5815.33 79.30 o 3 4 0 1221.03 1270.08 29.42 o 4 4 0 1095.21 989.33 34.90 o 5 4 0 2230.57 2272.96 64.81 o 6 4 0 80.47 103.63 19.47 o 7 4 0 967.14 903.27 69.07 o 8 4 0 1055.86 1046.63 75.43 o 9 4 0 559.78 500.87 63.99 o 10 4 0 105.18 144.50 49.16 o -11 5 0 52.52 75.43 59.75 o -10 5 0 47.46 68.92 36.44 o -9 5 0 192.73 144.19 36.68 o -8 5 0 162.32 132.37 40.47 o -7 5 0 270.64 213.20 29.22 o -6 5 0 636.25 594.30 36.52 o -5 5 0 838.10 927.02 39.87 o -4 5 0 1645.51 1699.10 59.29 o -3 5 0 3373.58 3470.16 137.08 o -2 5 0 6934.85 6966.03 115.87 o -1 5 0 134.24 135.72 14.07 o 0 5 0 6485.45 6033.13 74.26 o 1 5 0 267.29 274.56 10.71 o 2 5 0 3265.03 3105.55 52.42 o 3 5 0 545.23 493.83 17.82 o 4 5 0 5845.87 5901.35 129.20 o 5 5 0 495.25 472.29 29.59 o 6 5 0 184.86 130.71 20.92 o 7 5 0 1125.75 1249.01 53.15 o 8 5 0 773.62 750.24 47.62 o 9 5 0 210.89 215.27 51.27 o 10 5 0 135.76 78.82 41.10 o -10 6 0 36.86 26.29 38.56 o -9 6 0 117.62 166.29 40.30 o -8 6 0 191.02 212.87 38.40 o -7 6 0 401.91 417.39 77.55 o -6 6 0 545.55 585.94 42.87 o -5 6 0 646.64 673.84 37.00 o -4 6 0 1002.74 1021.17 39.79 o -3 6 0 1282.97 1307.95 49.29 o -2 6 0 3101.15 3152.03 64.87 o -1 6 0 731.26 760.58 36.21 o 0 6 0 10725.54 11008.23 143.02 o 1 6 0 1091.32 1170.17 22.23 o 2 6 0 4459.58 4362.88 65.72 o 3 6 0 1927.22 2017.44 33.74 o 4 6 0 4290.80 4273.35 92.28 o 5 6 0 1351.87 1314.53 45.09 o 6 6 0 440.15 493.89 32.92 o 7 6 0 91.76 81.86 22.01 o 8 6 0 49.29 72.58 23.10 o 9 6 0 101.07 151.70 45.34 o 10 6 0 332.00 316.97 58.90 o -10 7 0 214.69 252.13 58.90 o -9 7 0 932.58 934.98 73.68 o -8 7 0 94.14 85.69 41.95 o -7 7 0 558.28 547.90 50.51 o -6 7 0 517.82 460.00 44.35 o -5 7 0 1942.67 1935.03 63.77 o -4 7 0 122.93 164.22 26.52 o -3 7 0 2280.73 2140.70 66.82 o -2 7 0 3209.78 3222.93 78.77 o -1 7 0 648.06 696.85 23.48 o 0 7 0 5068.17 5033.29 66.87 o 1 7 0 895.89 930.37 29.95 o 2 7 0 4865.19 4904.25 74.33 o 3 7 0 2090.32 2090.70 64.14 o 4 7 0 2125.29 2070.41 45.89 o 5 7 0 3841.38 3631.47 86.73 o 6 7 0 1584.11 1675.75 56.47 o 7 7 0 1263.57 1231.66 52.37 o 8 7 0 10.05 -8.90 17.68 o 9 7 0 165.19 216.54 45.77 o -10 8 0 357.01 499.59 63.47 o -9 8 0 402.25 455.57 56.92 o -8 8 0 260.12 255.94 44.33 o -7 8 0 824.86 862.93 64.37 o -6 8 0 705.77 691.16 91.11 o -5 8 0 144.35 131.68 29.50 o -4 8 0 543.81 545.38 41.00 o -3 8 0 1050.44 1008.32 112.51 o -2 8 0 5.96 -2.77 9.44 o -1 8 0 908.12 932.36 25.11 o 0 8 0 3372.26 3475.59 58.56 o 1 8 0 672.82 756.50 29.56 o 2 8 0 2902.90 2906.88 60.78 o 3 8 0 1782.42 1790.53 45.89 o 4 8 0 1753.91 1777.37 52.57 o 5 8 0 2212.54 2310.73 64.55 o 6 8 0 1186.42 1183.48 47.67 o 7 8 0 1304.41 1282.31 52.97 o 8 8 0 204.89 111.45 38.99 o 9 8 0 349.95 311.46 55.94 o -9 9 0 830.55 832.49 74.03 o -8 9 0 1228.92 1257.52 78.80 o -7 9 0 1080.20 1074.53 69.83 o -6 9 0 89.19 108.12 44.92 o -5 9 0 1785.76 1827.42 76.34 o -4 9 0 2275.90 2293.28 79.82 o -3 9 0 455.76 471.98 31.08 o -2 9 0 1581.62 1627.79 40.23 o -1 9 0 639.61 648.44 46.91 o 0 9 0 3068.93 3134.21 68.90 o 1 9 0 155.95 157.76 18.16 o 2 9 0 4524.42 4334.50 84.70 o 3 9 0 351.53 335.78 35.38 o 4 9 0 718.04 695.72 34.86 o 5 9 0 193.21 199.86 23.10 o 6 9 0 158.15 164.90 22.68 o 7 9 0 1065.05 1188.87 43.15 o 8 9 0 9.55 -9.40 20.07 o -9 10 0 473.51 465.55 84.54 o -8 10 0 219.47 235.81 46.40 o -7 10 0 102.90 77.08 34.06 o -6 10 0 270.14 293.92 42.08 o -5 10 0 275.47 252.08 42.80 o -4 10 0 242.21 258.37 34.56 o -3 10 0 883.04 852.06 44.99 o -2 10 0 2682.98 2713.42 81.39 o -1 10 0 492.48 638.75 34.38 o 0 10 0 2340.94 2384.43 60.87 o 1 10 0 801.34 745.84 34.26 o 2 10 0 2887.36 2902.75 66.79 o 3 10 0 156.30 188.39 39.62 o 4 10 0 1037.67 1024.80 42.50 o 5 10 0 542.09 568.17 34.75 o 6 10 0 0.96 -0.67 15.17 o 7 10 0 345.99 412.43 35.73 o 8 10 0 1.27 -6.78 30.09 o -8 11 0 267.98 320.36 76.28 o -7 11 0 333.01 372.48 78.82 o -6 11 0 426.43 435.19 74.16 o -5 11 0 441.85 376.29 61.87 o -4 11 0 966.80 956.41 85.17 o -3 11 0 634.05 616.13 69.50 o -2 11 0 2389.14 2398.07 79.10 o -1 11 0 231.38 238.93 32.32 o 0 11 0 7487.70 7617.49 139.20 o 1 11 0 0.17 5.10 14.53 o 2 11 0 7805.84 7539.73 136.43 o 3 11 0 27.11 30.83 17.13 o 4 11 0 4274.97 4168.30 100.35 o 5 11 0 339.11 304.17 28.17 o 6 11 0 1092.84 1172.90 49.82 o 7 11 0 252.08 274.17 40.68 o -7 12 0 429.52 442.82 84.33 o -6 12 0 38.62 43.22 47.04 o -5 12 0 117.98 79.24 46.19 o -4 12 0 59.05 108.06 50.00 o -3 12 0 125.61 105.09 44.49 o -2 12 0 1216.86 1106.42 88.14 o -1 12 0 309.13 375.28 38.78 o 0 12 0 2074.65 2100.19 61.73 o 1 12 0 150.34 136.44 22.51 o 2 12 0 6943.92 6879.58 152.34 o 3 12 0 25.52 38.78 17.68 o 4 12 0 2650.16 2592.69 140.90 o 5 12 0 836.13 903.46 67.38 o 6 12 0 866.43 808.94 57.63 o -6 13 0 4.21 41.95 48.31 o -5 13 0 279.27 250.01 61.87 o -4 13 0 0.65 -18.22 42.38 o -3 13 0 644.56 708.94 81.36 o -2 13 0 665.97 649.61 77.12 o -1 13 0 280.08 214.84 50.43 o 0 13 0 1004.86 977.23 65.47 o 1 13 0 4.37 -17.86 36.65 o 2 13 0 1131.96 1171.17 53.68 o 3 13 0 296.75 297.00 57.21 o 4 13 0 3199.28 3193.02 87.53 o 5 13 0 1255.44 1293.29 70.77 o -5 14 0 186.22 189.84 61.44 o -4 14 0 0.60 17.80 44.49 o -3 14 0 380.98 369.51 67.38 o -2 14 0 3.32 39.83 39.41 o -1 14 0 561.28 600.03 73.73 o 0 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805.11 767.41 50.00 o -5 -12 1 311.79 351.29 35.60 o -4 -12 1 2699.67 2574.58 69.09 o -3 -12 1 1320.74 1239.51 42.58 o -2 -12 1 3310.73 3278.84 75.30 o -1 -12 1 59.11 42.77 22.37 o 0 -12 1 2716.85 2784.43 89.04 o 1 -12 1 3.42 10.99 22.62 o 2 -12 1 891.85 933.15 53.38 o 3 -12 1 113.70 80.51 41.10 o 4 -12 1 853.60 865.30 88.14 o 5 -12 1 480.10 514.86 77.97 o 6 -12 1 110.80 94.07 48.73 o 7 -12 1 444.41 445.79 83.48 o -7 -11 1 795.43 828.43 55.51 o -6 -11 1 488.86 483.92 42.38 o -5 -11 1 707.11 699.34 34.33 o -4 -11 1 1448.63 1458.34 47.07 o -3 -11 1 545.67 543.76 30.84 o -2 -11 1 2786.64 2731.17 64.09 o -1 -11 1 815.39 803.06 35.91 o 0 -11 1 2680.31 2581.62 81.52 o 1 -11 1 226.90 217.17 59.11 o 2 -11 1 2074.80 2188.17 74.73 o 3 -11 1 0.52 -14.65 19.14 o 4 -11 1 1878.27 1993.33 114.84 o 5 -11 1 211.34 213.99 52.55 o 6 -11 1 3281.26 3096.35 161.45 o 7 -11 1 1160.69 1139.47 115.68 o 8 -11 1 251.00 244.50 73.31 o -8 -10 1 114.93 106.79 30.09 o -7 -10 1 920.25 1048.55 44.58 o -6 -10 1 735.84 746.81 45.13 o -5 -10 1 110.40 154.44 25.00 o -4 -10 1 217.91 244.57 21.17 o -3 -10 1 517.52 551.56 30.92 o -2 -10 1 60.43 69.47 14.53 o -1 -10 1 391.37 402.17 25.88 o 0 -10 1 390.33 370.64 25.81 o 1 -10 1 761.00 795.77 44.34 o 2 -10 1 2340.30 2373.21 102.12 o 3 -10 1 429.92 442.40 57.21 o 4 -10 1 1731.12 1660.03 68.96 o 5 -10 1 138.82 213.32 34.40 o 6 -10 1 2243.23 2215.18 90.81 o 7 -10 1 159.12 167.76 39.96 o 8 -10 1 998.94 909.76 72.93 o 9 -10 1 825.02 858.41 74.03 o -8 -9 1 409.80 444.13 35.60 o -7 -9 1 1596.18 1686.31 121.19 o -6 -9 1 895.76 939.12 37.08 o -5 -9 1 2253.41 2285.01 122.46 o -4 -9 1 3271.74 3254.91 67.12 o -3 -9 1 68.01 53.53 12.42 o -2 -9 1 1561.26 1601.64 51.77 o -1 -9 1 234.00 236.23 19.19 o 0 -9 1 202.37 229.27 20.07 o 1 -9 1 849.51 872.70 32.49 o 2 -9 1 49.56 30.18 13.26 o 3 -9 1 4.26 -6.98 11.58 o 4 -9 1 392.37 359.49 35.51 o 5 -9 1 63.90 102.55 28.47 o 6 -9 1 1053.39 1026.87 158.91 o 7 -9 1 707.95 691.28 60.19 o 8 -9 1 900.50 1002.97 74.89 o 9 -9 1 642.29 595.81 63.12 o -9 -8 1 1617.57 1567.88 94.50 o -8 -8 1 320.55 272.83 30.45 o -7 -8 1 1871.42 1858.19 61.39 o -6 -8 1 1831.33 1833.62 55.97 o -5 -8 1 1933.43 1878.68 52.70 o -4 -8 1 2601.66 2700.93 56.95 o -3 -8 1 332.74 332.48 15.90 o -2 -8 1 2261.97 2324.00 50.14 o -1 -8 1 459.51 502.59 24.04 o 0 -8 1 157.98 151.18 12.18 o 1 -8 1 260.53 271.83 18.43 o 2 -8 1 20.20 27.94 12.64 o 3 -8 1 1764.83 1798.18 62.79 o 4 -8 1 1.09 -10.23 10.23 o 5 -8 1 317.30 308.68 37.00 o 6 -8 1 1.26 18.83 24.79 o 7 -8 1 379.18 356.44 44.02 o 8 -8 1 365.87 330.13 65.89 o 9 -8 1 307.21 300.80 51.51 o 10 -8 1 0.18 -32.96 32.96 o -9 -7 1 1186.31 1155.57 85.60 o -8 -7 1 155.39 156.79 30.09 o -7 -7 1 1814.76 1699.07 58.65 o -6 -7 1 1057.78 970.65 44.28 o -5 -7 1 1973.64 1905.86 52.27 o -4 -7 1 5431.16 5377.33 81.69 o -3 -7 1 263.26 250.54 13.00 o -2 -7 1 9208.51 9476.29 126.13 o -1 -7 1 618.16 651.23 25.99 o 0 -7 1 12772.04 13405.87 154.68 o 1 -7 1 274.39 295.85 18.36 o 2 -7 1 2295.15 2432.44 54.68 o 3 -7 1 102.89 174.16 31.78 o 4 -7 1 1526.29 1569.30 59.76 o 5 -7 1 36.31 44.04 17.69 o 6 -7 1 58.51 54.76 26.84 o 7 -7 1 10.66 -12.37 25.08 o 8 -7 1 153.59 160.38 43.22 o 9 -7 1 1153.01 1036.84 77.19 o 10 -7 1 0.50 -16.80 34.12 o -10 -6 1 25.46 -31.78 31.78 o -9 -6 1 987.45 1014.04 81.36 o -8 -6 1 3.36 27.68 18.88 o -7 -6 1 688.77 685.75 39.80 o -6 -6 1 827.41 830.08 37.72 o -5 -6 1 632.26 621.51 29.76 o -4 -6 1 3085.27 2951.67 49.12 o -3 -6 1 74.39 67.81 11.07 o -2 -6 1 10221.78 10123.04 131.32 o -1 -6 1 1725.05 1791.67 32.08 o 0 -6 1 7368.69 7358.74 87.43 o 1 -6 1 52.68 49.35 10.72 o 2 -6 1 6819.33 6848.02 114.80 o 3 -6 1 24.58 19.28 17.53 o 4 -6 1 848.05 912.18 37.35 o 5 -6 1 399.36 423.55 31.01 o 6 -6 1 1031.64 968.37 45.65 o 7 -6 1 10.93 -10.66 27.12 o 8 -6 1 2.26 1.26 34.96 o 9 -6 1 827.76 932.32 70.11 o 10 -6 1 13.61 -1.94 32.36 o -10 -5 1 95.54 87.72 41.10 o -9 -5 1 1943.09 2142.91 111.87 o -8 -5 1 0.25 7.93 18.93 o -7 -5 1 2817.77 2651.84 110.18 o -6 -5 1 130.61 110.60 28.39 o -5 -5 1 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