#------------------------------------------------------------------------------ #$Date: 2018-01-13 08:28:39 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205174 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/86/1548666.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_1548666 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.5890 _cell_length_b 12.5890 _cell_length_c 13.6890 _exptl_crystal_F_000 802.00 _reflns_d_resolution_high 0.7394 _cod_data_source_file sj4151Isup2.hkl _cod_data_source_block I _shelx_title ' mth4t in P1 No1 New: I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+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 1 0 1149.97 1247.42 36.36 o 0 2 0 6062.28 6361.22 105.96 o 2 2 0 2100.29 2258.55 47.23 o -1 3 0 1311.61 1295.52 32.09 o 1 3 0 55.35 62.74 3.68 o 3 3 0 97.61 99.58 5.65 o -2 4 0 1261.83 1096.24 21.93 o 0 4 0 7003.91 6661.34 90.16 o 2 4 0 986.68 1156.47 29.99 o 4 4 0 387.53 302.13 12.01 o -3 5 0 507.79 429.05 12.85 o -1 5 0 3821.68 3794.04 59.31 o 1 5 0 562.39 473.65 12.18 o 3 5 0 14.32 25.63 4.95 o 5 5 0 1328.32 1159.99 24.83 o -4 6 0 7879.05 7958.23 112.24 o -2 6 0 869.47 787.16 18.56 o 0 6 0 20556.46 21323.46 277.01 o 2 6 0 280.12 260.57 10.87 o 4 6 0 1941.39 1898.66 37.33 o 6 6 0 4329.19 4324.37 68.40 o -5 7 0 310.71 316.58 13.42 o -3 7 0 590.18 636.30 17.79 o -1 7 0 1795.00 2042.50 36.14 o 1 7 0 90.58 104.18 7.34 o 3 7 0 3667.29 3586.75 81.42 o 5 7 0 66.58 69.87 7.82 o 7 7 0 10.95 9.86 6.16 o -6 8 0 151.93 171.26 12.22 o -4 8 0 719.51 675.93 20.05 o -2 8 0 135.22 148.89 10.66 o 0 8 0 1094.60 1106.85 24.70 o 2 8 0 204.10 205.77 11.34 o 4 8 0 479.99 481.02 25.55 o 6 8 0 1339.22 1355.00 34.05 o 8 8 0 2.83 8.23 7.26 o -7 9 0 793.09 751.32 27.67 o -5 9 0 343.51 350.51 15.91 o -3 9 0 186.74 182.04 11.66 o -1 9 0 127.99 131.79 11.35 o 1 9 0 240.01 226.27 16.42 o 3 9 0 364.59 338.43 26.24 o 5 9 0 69.69 89.23 15.25 o 7 9 0 205.97 198.45 20.47 o 9 9 0 266.50 303.52 25.05 o -8 10 0 1.85 3.67 9.39 o -6 10 0 708.75 674.77 28.54 o -4 10 0 2491.00 2306.98 53.88 o -2 10 0 764.63 718.67 30.12 o 0 10 0 1664.20 1670.22 47.77 o 2 10 0 828.84 804.27 36.46 o 4 10 0 552.54 526.99 29.82 o 6 10 0 4179.22 4078.87 106.07 o 8 10 0 80.09 92.57 17.08 o 10 10 0 234.35 238.60 25.41 o -9 11 0 354.88 331.79 41.01 o -7 11 0 34.45 39.67 13.28 o -5 11 0 245.20 295.93 22.57 o -3 11 0 71.46 77.10 14.22 o -1 11 0 65.50 77.37 16.24 o 1 11 0 122.54 148.71 19.91 o 3 11 0 121.28 125.07 18.60 o 5 11 0 264.52 303.26 27.18 o 7 11 0 30.41 31.68 13.59 o 9 11 0 0.27 6.71 12.20 o 11 11 0 43.99 52.94 24.79 o -10 12 0 172.63 169.55 35.63 o -8 12 0 35.16 47.20 31.71 o -6 12 0 390.14 357.45 37.74 o -4 12 0 687.55 721.76 34.39 o 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201.62 30.47 o 4 16 0 28.27 26.92 13.46 o 1 0 1 15570.70 16971.58 356.23 o 3 0 1 15008.68 14961.26 405.75 o 5 0 1 2571.55 2341.88 36.41 o 7 0 1 1432.53 1334.02 25.23 o 9 0 1 1096.25 1084.95 34.50 o 11 0 1 1005.59 1021.07 54.19 o 13 0 1 83.74 110.14 21.44 o 15 0 1 10.45 25.99 16.96 o -16 1 1 75.26 65.67 31.02 o -14 1 1 245.30 253.40 30.74 o -12 1 1 227.32 260.19 27.04 o -10 1 1 797.53 750.81 35.61 o -8 1 1 2105.24 2095.14 39.83 o -6 1 1 4108.58 4203.03 61.34 o -4 1 1 10.71 3.80 2.35 o -2 1 1 28554.21 29476.28 647.17 o 0 1 1 15987.72 15823.80 926.40 o 2 1 1 7043.64 7137.90 124.27 o 4 1 1 10084.67 10976.06 143.79 o 6 1 1 5284.51 5453.04 78.94 o 8 1 1 233.87 211.59 10.06 o 10 1 1 538.44 496.10 24.30 o 12 1 1 228.25 241.88 25.84 o 14 1 1 72.78 73.78 20.41 o 16 1 1 42.20 35.78 17.55 o -15 2 1 158.41 196.07 28.75 o -13 2 1 76.03 85.64 20.13 o -11 2 1 331.76 350.08 26.71 o -9 2 1 955.04 845.76 35.87 o -7 2 1 886.33 821.58 21.61 o -5 2 1 3248.75 3302.25 73.69 o -3 2 1 1762.36 1746.03 48.13 o -1 2 1 6549.29 7151.23 266.17 o 1 2 1 28201.30 28811.69 432.66 o 3 2 1 79.52 80.28 4.10 o 5 2 1 3949.25 3925.78 63.48 o 7 2 1 294.69 304.30 11.90 o 9 2 1 820.63 806.40 29.57 o 11 2 1 912.82 968.57 42.34 o 13 2 1 215.42 234.50 27.48 o 15 2 1 158.04 186.10 30.28 o -16 3 1 16.63 25.27 15.25 o -14 3 1 4.48 -9.65 10.56 o -12 3 1 27.15 44.49 13.96 o -10 3 1 499.71 485.12 28.75 o -8 3 1 478.04 457.08 29.41 o -6 3 1 176.23 175.19 9.41 o -4 3 1 403.94 399.93 15.12 o -2 3 1 41.29 51.59 4.01 o 0 3 1 14313.71 14760.94 204.46 o 2 3 1 1789.33 1690.94 38.97 o 4 3 1 1150.57 1248.66 22.95 o 6 3 1 1561.88 1552.97 29.99 o 8 3 1 1415.74 1381.88 28.03 o 10 3 1 525.17 507.38 29.47 o 12 3 1 220.67 237.92 32.74 o 14 3 1 51.60 40.60 17.26 o 16 3 1 80.53 102.16 31.20 o -15 4 1 141.62 149.21 23.03 o -13 4 1 40.24 41.91 16.54 o -11 4 1 563.51 553.63 32.40 o -9 4 1 638.05 579.27 30.21 o -7 4 1 878.92 906.62 29.61 o -5 4 1 689.83 669.70 20.12 o -3 4 1 980.89 1109.34 27.99 o -1 4 1 9567.25 10675.36 153.29 o 1 4 1 21.18 24.27 3.46 o 3 4 1 507.89 493.70 15.01 o 5 4 1 5971.28 6278.27 80.85 o 7 4 1 850.51 824.56 21.14 o 9 4 1 892.42 852.34 22.25 o 11 4 1 716.80 737.18 32.74 o 13 4 1 282.33 319.76 30.07 o 15 4 1 160.89 196.37 38.58 o -16 5 1 82.45 65.03 41.92 o -14 5 1 254.29 263.60 38.28 o -12 5 1 457.46 453.19 31.23 o -10 5 1 2093.61 1975.53 69.35 o -8 5 1 3495.01 2888.48 174.51 o -6 5 1 2595.03 2446.39 41.10 o -4 5 1 6206.15 6548.67 105.36 o -2 5 1 4077.33 4067.44 64.21 o 0 5 1 2603.31 2372.47 48.15 o 2 5 1 3567.41 3705.49 85.27 o 4 5 1 798.86 775.11 21.61 o 6 5 1 2179.39 2087.48 38.38 o 8 5 1 1840.21 1747.90 35.96 o 10 5 1 707.23 713.33 25.43 o 12 5 1 300.31 324.67 28.18 o 14 5 1 267.17 253.31 38.05 o -15 6 1 34.76 54.12 17.81 o -13 6 1 181.26 198.15 26.46 o -11 6 1 310.32 328.60 27.70 o -9 6 1 545.15 464.25 28.49 o -7 6 1 1579.04 1515.17 34.21 o -5 6 1 2171.83 2107.87 44.11 o -3 6 1 1701.67 1711.27 34.02 o -1 6 1 5359.26 5490.65 78.26 o 1 6 1 4122.23 4221.31 63.36 o 3 6 1 240.16 240.51 14.80 o 5 6 1 2414.50 2246.33 41.64 o 7 6 1 573.70 552.25 18.46 o 9 6 1 155.65 158.51 11.42 o 11 6 1 452.90 451.32 21.10 o 13 6 1 33.43 72.87 22.84 o 15 6 1 41.15 100.03 32.05 o -14 7 1 54.03 58.50 18.79 o -12 7 1 140.80 128.61 22.13 o -10 7 1 463.35 442.43 29.13 o -8 7 1 451.65 448.12 26.39 o -6 7 1 583.08 565.47 20.87 o -4 7 1 771.23 785.31 22.71 o -2 7 1 295.79 294.57 11.63 o 0 7 1 1334.40 1268.36 26.72 o 2 7 1 1007.04 996.77 32.25 o 4 7 1 1009.12 1033.67 28.13 o 6 7 1 1500.17 1412.54 31.70 o 8 7 1 198.43 233.20 14.16 o 10 7 1 99.46 92.64 14.53 o 12 7 1 1.19 7.62 14.15 o 14 7 1 28.39 38.29 25.84 o -13 8 1 12.35 17.03 14.59 o -11 8 1 159.52 163.51 22.63 o -9 8 1 355.41 326.74 25.22 o -7 8 1 174.18 180.75 15.23 o -5 8 1 1711.89 1632.20 44.24 o -3 8 1 1387.96 1343.79 31.49 o -1 8 1 186.63 189.29 10.51 o 1 8 1 1929.55 1928.76 37.31 o 3 8 1 406.27 398.20 17.98 o 5 8 1 3365.61 3249.85 65.33 o 7 8 1 379.81 407.98 18.57 o 9 8 1 14.92 19.74 8.12 o 11 8 1 200.92 226.70 23.78 o -14 9 1 0.25 3.33 15.63 o -12 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379.43 29.87 o 4 11 1 578.55 554.79 33.24 o 6 11 1 335.28 376.17 33.41 o 8 11 1 184.90 229.74 26.17 o 10 11 1 75.19 91.25 19.74 o 12 11 1 88.44 100.87 33.00 o -11 12 1 87.40 65.87 44.28 o -9 12 1 95.45 130.86 49.07 o -7 12 1 3.51 4.16 22.17 o -5 12 1 265.25 279.57 24.08 o -3 12 1 199.03 234.65 22.64 o -1 12 1 189.85 179.97 23.43 o 1 12 1 187.58 180.28 22.93 o 3 12 1 40.85 58.77 15.10 o 5 12 1 419.13 439.27 35.41 o 7 12 1 126.29 109.08 21.02 o 9 12 1 12.46 21.65 15.21 o 11 12 1 156.54 185.67 39.25 o -10 13 1 39.54 39.69 38.51 o -8 13 1 46.17 23.14 32.64 o -6 13 1 32.52 32.95 27.64 o -4 13 1 254.61 271.26 37.14 o -2 13 1 252.25 289.89 29.79 o 0 13 1 71.50 77.51 18.45 o 2 13 1 55.32 65.46 16.65 o 4 13 1 53.29 62.05 17.39 o 6 13 1 164.17 206.12 35.85 o 8 13 1 15.78 14.18 15.55 o 10 13 1 31.50 47.03 19.29 o -5 14 1 246.70 249.64 112.98 o -3 14 1 38.86 37.45 18.21 o -1 14 1 63.24 60.02 18.35 o 1 14 1 228.97 235.47 29.34 o 3 14 1 8.77 10.25 12.58 o 5 14 1 238.64 236.43 29.04 o 7 14 1 46.54 58.24 19.35 o 9 14 1 1.54 18.78 18.28 o -4 15 1 159.30 173.73 40.83 o -2 15 1 179.62 224.79 34.24 o 0 15 1 15.58 19.06 16.26 o 2 15 1 158.05 205.21 27.96 o 4 15 1 157.11 161.11 24.97 o 6 15 1 40.58 41.84 18.27 o -3 16 1 77.16 81.59 23.06 o -1 16 1 47.48 43.27 17.50 o 1 16 1 70.54 67.25 20.61 o 3 16 1 20.97 26.48 14.03 o 5 16 1 78.59 62.73 28.07 o 0 17 1 44.25 44.22 25.78 o 0 0 2 309.60 318.44 26.42 o 2 0 2 26096.16 26031.90 925.58 o 4 0 2 11898.47 12776.39 193.03 o 6 0 2 1899.23 2041.10 36.32 o 8 0 2 2033.42 1948.02 47.46 o 10 0 2 63.68 79.63 14.54 o 12 0 2 15.84 26.52 13.07 o 14 0 2 220.00 227.64 30.69 o 16 0 2 0.81 -6.90 12.62 o -15 1 2 13.24 12.74 15.47 o -13 1 2 304.07 332.15 33.04 o -11 1 2 47.51 41.41 13.27 o -9 1 2 665.83 617.56 30.26 o -7 1 2 1622.25 1606.37 39.12 o -5 1 2 1483.88 1452.95 31.60 o -3 1 2 5562.61 6010.82 105.41 o -1 1 2 6553.71 6955.47 115.42 o 1 1 2 6854.42 6800.89 128.00 o 3 1 2 14972.73 15182.63 210.19 o 5 1 2 18.31 14.90 3.99 o 7 1 2 2736.39 2639.25 52.86 o 9 1 2 1928.84 1857.77 53.76 o 11 1 2 822.07 769.21 37.90 o 13 1 2 249.84 291.36 30.66 o 15 1 2 339.66 340.64 37.74 o -16 2 2 20.02 24.37 15.72 o -14 2 2 28.84 40.91 17.89 o -12 2 2 130.94 125.80 21.33 o -10 2 2 938.43 988.89 42.07 o -8 2 2 142.00 165.69 17.25 o -6 2 2 920.90 958.08 39.33 o -4 2 2 4506.40 4700.03 98.44 o -2 2 2 9641.71 10067.50 256.62 o 0 2 2 25199.41 25648.91 735.55 o 2 2 2 9119.19 9629.59 150.54 o 4 2 2 826.54 861.11 18.74 o 6 2 2 2671.48 2650.50 44.68 o 8 2 2 2293.77 2224.49 40.66 o 10 2 2 338.33 338.65 24.40 o 12 2 2 62.92 87.76 18.49 o 14 2 2 117.71 154.68 26.52 o 16 2 2 15.95 6.18 15.73 o -15 3 2 117.95 112.04 24.96 o -13 3 2 334.41 384.33 55.22 o -11 3 2 475.22 483.90 31.49 o -9 3 2 2306.32 2240.92 66.69 o -7 3 2 2438.56 2482.10 65.49 o -5 3 2 3786.02 4039.70 69.33 o -3 3 2 3585.06 3493.52 126.74 o -1 3 2 14902.62 15736.90 397.23 o 1 3 2 5741.40 6074.08 88.36 o 3 3 2 3747.95 3735.22 69.41 o 5 3 2 1719.56 1704.27 34.22 o 7 3 2 2689.21 2569.30 44.21 o 9 3 2 796.05 798.85 27.16 o 11 3 2 524.19 542.74 32.30 o 13 3 2 563.87 576.12 36.99 o 15 3 2 133.61 142.62 34.21 o -16 4 2 23.72 31.23 21.75 o -14 4 2 94.00 99.66 21.15 o -12 4 2 132.80 152.20 22.18 o -10 4 2 225.66 239.20 22.18 o -8 4 2 433.37 447.98 25.65 o -6 4 2 1263.18 1170.98 28.12 o -4 4 2 93.79 112.68 7.41 o -2 4 2 773.10 869.23 22.95 o 0 4 2 11453.00 12271.57 290.10 o 2 4 2 4755.58 4696.05 78.72 o 4 4 2 114.57 137.42 7.32 o 6 4 2 1161.84 1257.93 22.69 o 8 4 2 1494.69 1465.24 29.32 o 10 4 2 84.61 101.28 13.24 o 12 4 2 53.91 52.18 15.89 o 14 4 2 87.62 91.08 35.87 o 16 4 2 1.63 -0.78 19.07 o -15 5 2 88.54 86.37 20.53 o -13 5 2 311.42 290.30 33.02 o -11 5 2 409.44 393.46 27.85 o -9 5 2 868.19 833.38 37.65 o -7 5 2 1654.12 1617.95 50.11 o -5 5 2 350.31 317.90 13.07 o -3 5 2 1591.60 1647.39 38.74 o -1 5 2 29.09 23.00 3.86 o 1 5 2 1640.26 1629.34 30.79 o 3 5 2 3861.38 4145.31 72.39 o 5 5 2 301.82 288.25 10.62 o 7 5 2 1395.19 1333.18 24.81 o 9 5 2 1109.08 1128.32 27.27 o 11 5 2 97.35 110.39 16.90 o 13 5 2 502.16 604.83 47.14 o 15 5 2 61.71 84.49 21.47 o -14 6 2 153.25 151.77 24.85 o -12 6 2 219.09 205.45 25.39 o -10 6 2 274.89 281.67 24.42 o -8 6 2 1574.29 1540.72 51.49 o -6 6 2 492.80 505.95 18.27 o -4 6 2 1257.68 1338.44 34.67 o -2 6 2 2907.97 2941.67 43.38 o 0 6 2 1721.46 1850.35 36.78 o 2 6 2 1063.14 1076.18 36.50 o 4 6 2 1419.62 1337.72 34.62 o 6 6 2 416.11 421.21 16.00 o 8 6 2 532.05 523.22 16.94 o 10 6 2 22.96 23.63 8.09 o 12 6 2 36.63 46.39 13.15 o 14 6 2 53.72 49.28 27.20 o -15 7 2 31.18 37.61 34.25 o -13 7 2 159.11 186.81 30.40 o -11 7 2 320.69 329.63 27.76 o -9 7 2 749.32 676.28 34.45 o -7 7 2 2641.91 2518.20 69.41 o -5 7 2 1318.36 1248.15 36.37 o -3 7 2 2719.93 2689.81 49.66 o -1 7 2 2680.17 2625.62 48.96 o 1 7 2 1507.44 1472.49 30.32 o 3 7 2 2412.96 2455.87 51.35 o 5 7 2 1548.44 1533.77 35.89 o 7 7 2 2511.51 2428.24 47.24 o 9 7 2 571.29 559.32 20.89 o 11 7 2 244.56 255.89 22.16 o 13 7 2 211.43 281.32 41.58 o 15 7 2 138.04 190.83 38.48 o -14 8 2 40.49 33.80 17.29 o 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