#------------------------------------------------------------------------------ #$Date: 2016-04-06 14:49:50 +0100 (Wed, 06 Apr 2016) $ #$Revision: 181890 $ #$URL: svn://www.crystallography.net/cod/hkl/2/23/90/2239090.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_2239090 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.9825 _cell_length_b 11.1705 _cell_length_c 27.4417 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8307 _cod_data_source_file lh5674Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SKM016_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.23 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 5138.98 5159.53 263.84 o 4 0 0 211.15 227.50 13.37 o 1 1 0 10329.71 10705.23 693.25 o 2 1 0 484.94 560.92 14.27 o 3 1 0 497.93 586.66 10.38 o 4 1 0 29.60 31.10 3.29 o 0 2 0 2075.18 2266.98 10.59 o 1 2 0 4520.86 4459.45 465.08 o 2 2 0 273.33 272.26 12.57 o 3 2 0 38.87 45.51 3.16 o 4 2 0 83.19 88.74 5.18 o 1 3 0 732.95 754.64 48.13 o 2 3 0 255.90 310.57 11.94 o 3 3 0 14.34 17.74 2.40 o 4 3 0 445.44 444.04 7.97 o 0 4 0 9985.97 10369.28 713.66 o 1 4 0 5144.73 5857.85 308.57 o 2 4 0 912.49 831.45 25.55 o 3 4 0 333.46 336.98 14.54 o 4 4 0 868.63 915.56 32.68 o 1 5 0 153.87 192.00 15.43 o 2 5 0 1064.08 1094.58 52.53 o 3 5 0 184.62 190.33 13.12 o 4 5 0 4.98 7.88 3.27 o 0 6 0 318.93 334.34 22.72 o 1 6 0 3.42 1.70 1.58 o 2 6 0 2.68 3.06 2.05 o 3 6 0 690.58 618.04 42.81 o 4 6 0 8.61 4.99 3.22 o 1 7 0 309.37 313.34 22.33 o 2 7 0 180.98 182.47 11.19 o 3 7 0 19.90 19.45 2.85 o 4 7 0 0.27 1.17 4.61 o 0 8 0 109.29 81.81 5.17 o 1 8 0 4085.49 4087.24 160.87 o 2 8 0 257.44 227.25 14.67 o 3 8 0 486.53 460.62 28.58 o 1 9 0 12.98 11.45 2.81 o 2 9 0 259.44 278.83 12.98 o 3 9 0 7.21 7.34 3.02 o 0 10 0 4.28 5.18 3.89 o 1 10 0 1.62 1.97 2.47 o 2 10 0 112.53 94.66 4.73 o 3 10 0 177.07 186.44 14.51 o 1 11 0 236.60 232.53 14.42 o 2 11 0 14.23 5.23 2.89 o 0 12 0 415.48 406.60 27.41 o 1 12 0 637.64 645.73 39.34 o 2 12 0 2.16 -2.13 3.07 o 1 13 0 1.02 4.77 5.11 o 1 0 1 156.82 174.86 1.62 o 2 0 1 224.69 208.46 7.88 o 3 0 1 207.93 224.75 4.75 o 4 0 1 214.62 211.90 5.14 o -4 1 1 52.25 48.70 4.11 o -3 1 1 179.65 187.61 4.15 o -2 1 1 702.16 652.39 18.80 o -1 1 1 1865.07 1897.94 123.14 o 0 1 1 1160.92 1197.52 41.29 o 1 1 1 1611.23 1685.48 76.13 o 2 1 1 626.26 608.64 15.24 o 3 1 1 178.23 187.88 6.94 o 4 1 1 35.03 35.58 3.25 o -4 2 1 357.12 350.60 10.46 o -3 2 1 108.43 113.33 4.93 o -2 2 1 4461.81 4290.30 146.07 o -1 2 1 4808.02 5034.91 252.53 o 0 2 1 491.08 459.89 16.48 o 1 2 1 4618.90 4820.30 297.16 o 2 2 1 4295.67 4388.75 149.11 o 3 2 1 116.27 113.14 3.97 o 4 2 1 345.37 349.14 7.88 o -4 3 1 405.68 419.98 11.01 o -3 3 1 125.27 128.96 3.94 o -2 3 1 2640.78 2720.98 73.45 o -1 3 1 1255.93 1330.96 59.67 o 0 3 1 1497.34 1549.36 60.34 o 1 3 1 1268.10 1329.38 107.65 o 2 3 1 2389.05 2419.06 63.95 o 3 3 1 110.97 116.12 4.21 o 4 3 1 387.58 408.52 8.21 o -4 4 1 108.96 124.71 10.72 o -3 4 1 260.87 261.54 10.14 o -2 4 1 122.36 119.11 5.46 o -1 4 1 515.66 540.72 27.74 o 0 4 1 125.17 101.34 5.77 o 1 4 1 555.12 596.63 28.40 o 2 4 1 79.01 80.66 3.12 o 3 4 1 261.30 268.90 6.99 o 4 4 1 98.09 106.89 5.76 o -4 5 1 196.64 191.32 6.91 o -3 5 1 245.24 244.30 23.09 o -2 5 1 286.69 294.37 12.50 o -1 5 1 679.92 603.43 30.41 o 0 5 1 61.06 45.16 2.68 o 1 5 1 684.84 626.16 44.76 o 2 5 1 272.19 254.59 13.24 o 3 5 1 320.91 327.31 13.75 o 4 5 1 177.63 171.29 14.70 o -4 6 1 47.14 48.41 5.15 o -3 6 1 1579.18 1485.86 110.47 o -2 6 1 1490.72 1420.60 60.20 o -1 6 1 870.57 807.04 28.76 o 0 6 1 1282.34 1171.97 63.77 o 1 6 1 884.68 852.42 41.51 o 2 6 1 1519.44 1439.60 69.49 o 3 6 1 1629.11 1563.13 94.62 o 4 6 1 35.96 32.37 3.97 o -4 7 1 210.31 228.93 9.00 o -3 7 1 1.82 2.77 3.61 o -2 7 1 165.10 152.12 9.77 o -1 7 1 95.61 88.56 9.56 o 0 7 1 915.77 834.14 27.81 o 1 7 1 108.91 99.02 4.81 o 2 7 1 227.09 207.25 11.88 o 3 7 1 0.62 1.84 2.66 o 4 7 1 222.81 227.51 8.79 o -3 8 1 81.10 69.39 4.79 o -2 8 1 321.77 293.99 8.72 o -1 8 1 9.28 9.09 3.15 o 0 8 1 680.92 682.91 14.31 o 1 8 1 8.58 8.05 2.66 o 2 8 1 295.47 285.27 8.60 o 3 8 1 66.87 62.17 5.32 o -3 9 1 197.84 190.16 12.54 o -2 9 1 61.41 54.29 4.53 o -1 9 1 1156.88 1145.33 26.90 o 0 9 1 17.43 14.40 2.73 o 1 9 1 1140.80 1118.94 49.09 o 2 9 1 60.09 55.79 5.17 o 3 9 1 176.83 180.60 5.62 o -3 10 1 475.04 467.05 29.26 o -2 10 1 10.31 9.69 2.54 o -1 10 1 453.18 466.50 9.41 o 0 10 1 1013.77 1030.34 43.41 o 1 10 1 407.37 412.82 6.70 o 2 10 1 7.45 5.31 2.56 o 3 10 1 436.37 424.93 19.62 o -2 11 1 139.88 137.76 4.53 o -1 11 1 92.15 97.21 5.30 o 0 11 1 568.22 591.66 23.09 o 1 11 1 69.26 70.13 5.11 o 2 11 1 146.44 151.63 4.51 o -2 12 1 95.57 101.90 8.14 o -1 12 1 69.00 81.80 10.74 o 0 12 1 52.60 61.98 5.45 o 1 12 1 81.91 76.74 5.19 o 2 12 1 94.58 97.17 5.21 o -1 13 1 196.39 171.73 9.05 o 0 13 1 112.87 114.65 7.04 o 1 13 1 211.09 170.68 8.71 o 0 0 2 252.14 283.90 1.26 o 1 0 2 7214.62 8219.54 171.12 o 2 0 2 71.49 68.96 2.67 o 3 0 2 712.83 792.61 21.26 o 4 0 2 48.26 46.37 4.01 o -4 1 2 320.68 329.12 8.22 o -3 1 2 136.07 139.66 5.53 o -2 1 2 926.57 915.56 26.16 o -1 1 2 4761.18 5059.60 283.01 o 0 1 2 4604.67 4329.89 333.55 o 1 1 2 4715.80 5269.74 193.25 o 2 1 2 822.40 853.46 17.53 o 3 1 2 160.05 164.39 3.83 o 4 1 2 339.61 358.73 7.78 o -4 2 2 314.43 322.97 6.43 o -3 2 2 417.77 410.36 9.89 o -2 2 2 467.53 468.17 14.77 o -1 2 2 18907.65 17262.04 1182.72 o 0 2 2 7326.70 6935.83 474.07 o 1 2 2 19384.66 17514.70 1335.35 o 2 2 2 394.56 423.53 15.75 o 3 2 2 428.30 419.03 5.98 o 4 2 2 282.40 298.47 5.39 o -4 3 2 54.57 67.12 8.13 o -3 3 2 463.10 487.24 11.58 o -2 3 2 2752.31 2926.38 83.62 o -1 3 2 1335.59 1311.04 64.30 o 0 3 2 1456.08 1525.43 85.67 o 1 3 2 1446.41 1319.02 158.05 o 2 3 2 3015.92 3296.00 77.88 o 3 3 2 396.32 421.56 13.15 o 4 3 2 58.82 55.83 5.13 o -4 4 2 120.16 117.53 10.81 o -3 4 2 648.21 655.17 25.24 o -2 4 2 457.77 467.05 17.25 o -1 4 2 455.62 537.85 34.25 o 0 4 2 317.85 326.57 17.53 o 1 4 2 489.08 573.52 34.34 o 2 4 2 443.37 460.74 13.89 o 3 4 2 603.96 621.47 15.35 o 4 4 2 126.30 128.42 11.51 o -4 5 2 193.69 191.67 5.92 o -3 5 2 141.19 144.73 7.09 o -2 5 2 176.96 176.44 10.02 o -1 5 2 378.29 441.46 27.86 o 0 5 2 1289.18 1182.39 35.51 o 1 5 2 357.17 425.74 30.58 o 2 5 2 243.43 249.42 11.47 o 3 5 2 142.45 151.30 5.34 o 4 5 2 142.67 127.53 12.80 o -4 6 2 276.43 288.31 6.82 o -3 6 2 464.42 431.11 21.32 o -2 6 2 661.11 641.09 29.78 o -1 6 2 1480.80 1409.73 59.36 o 0 6 2 5628.80 5816.19 219.67 o 1 6 2 1620.07 1531.19 96.47 o 2 6 2 691.32 680.56 33.39 o 3 6 2 455.36 453.49 21.04 o 4 6 2 254.73 259.50 9.37 o -4 7 2 5.98 10.97 4.48 o -3 7 2 249.79 250.17 22.18 o -2 7 2 237.93 211.85 10.70 o -1 7 2 593.28 572.44 19.23 o 0 7 2 705.05 714.80 21.76 o 1 7 2 716.50 673.37 44.24 o 2 7 2 225.48 217.26 13.71 o 3 7 2 215.72 228.26 10.61 o 4 7 2 9.28 8.58 4.73 o -3 8 2 7.41 5.77 2.68 o -2 8 2 791.03 766.70 20.23 o -1 8 2 394.31 362.53 14.40 o 0 8 2 141.73 162.80 5.50 o 1 8 2 423.51 397.99 17.44 o 2 8 2 816.80 793.59 68.51 o 3 8 2 8.59 8.77 3.03 o -3 9 2 64.78 60.02 8.00 o -2 9 2 296.22 270.55 13.15 o -1 9 2 179.97 164.33 4.88 o 0 9 2 316.79 304.90 5.77 o 1 9 2 214.24 195.82 7.47 o 2 9 2 270.65 255.73 17.21 o 3 9 2 54.15 49.02 4.77 o -3 10 2 115.10 130.86 10.19 o -2 10 2 910.00 860.56 23.60 o -1 10 2 131.15 136.16 4.63 o 0 10 2 799.38 807.38 35.81 o 1 10 2 126.95 124.41 4.96 o 2 10 2 935.46 876.03 26.40 o 3 10 2 115.63 106.70 8.18 o -2 11 2 38.69 46.08 4.11 o -1 11 2 255.93 266.38 10.46 o 0 11 2 17.45 17.00 3.07 o 1 11 2 247.45 248.77 7.38 o 2 11 2 33.46 42.07 4.36 o -2 12 2 113.71 133.12 7.20 o -1 12 2 183.29 186.93 13.64 o 0 12 2 103.87 110.39 7.50 o 1 12 2 197.30 195.32 8.49 o 2 12 2 95.80 113.63 8.89 o -1 13 2 366.80 336.72 10.39 o 0 13 2 0.15 4.21 3.79 o 1 13 2 358.81 307.28 10.55 o 1 0 3 13603.64 13653.94 377.95 o 2 0 3 125.90 128.95 6.10 o 3 0 3 2368.65 2520.22 51.53 o 4 0 3 111.53 110.21 4.67 o -4 1 3 93.49 98.89 4.87 o -3 1 3 288.94 279.44 4.48 o -2 1 3 48.69 47.43 4.09 o -1 1 3 3308.49 3164.68 256.91 o 0 1 3 278.84 271.64 22.33 o 1 1 3 3381.29 3665.28 92.43 o 2 1 3 38.83 37.25 2.93 o 3 1 3 320.41 328.55 6.99 o 4 1 3 101.58 113.17 5.22 o -4 2 3 22.43 19.97 3.48 o -3 2 3 25.33 27.53 2.43 o -2 2 3 999.38 1043.07 25.03 o -1 2 3 4641.64 5029.35 205.50 o 0 2 3 641.97 604.00 43.50 o 1 2 3 4588.78 4759.08 439.73 o 2 2 3 1036.70 1173.07 22.95 o 3 2 3 18.16 20.89 2.42 o 4 2 3 24.01 19.85 2.70 o -4 3 3 119.53 115.59 6.16 o -3 3 3 250.69 251.39 7.44 o -2 3 3 466.01 470.32 13.25 o -1 3 3 354.27 424.19 15.00 o 0 3 3 139.82 126.63 7.80 o 1 3 3 443.07 450.90 51.97 o 2 3 3 428.65 433.38 11.00 o 3 3 3 200.17 206.19 7.95 o 4 3 3 132.16 129.40 6.23 o -4 4 3 132.93 145.30 7.23 o -3 4 3 1932.39 1921.13 54.50 o -2 4 3 3323.64 3414.69 112.81 o -1 4 3 3352.70 3174.81 177.70 o 0 4 3 2127.14 2138.45 126.26 o 1 4 3 3473.36 3285.74 282.08 o 2 4 3 3371.31 3625.70 128.50 o 3 4 3 2049.56 2142.10 49.10 o 4 4 3 137.03 142.78 12.63 o -4 5 3 104.53 109.18 6.26 o -3 5 3 1281.43 1266.47 80.20 o -2 5 3 702.86 681.33 33.51 o -1 5 3 334.54 342.30 17.95 o 0 5 3 12.02 13.39 2.41 o 1 5 3 354.39 345.96 27.14 o 2 5 3 705.62 703.76 31.59 o 3 5 3 1329.03 1384.68 47.40 o 4 5 3 141.27 133.49 13.70 o -4 6 3 138.34 130.09 12.27 o -3 6 3 179.38 171.39 12.08 o -2 6 3 161.97 165.66 7.40 o -1 6 3 1.72 2.85 1.50 o 0 6 3 1.47 -1.46 1.46 o 1 6 3 1.55 5.29 2.28 o 2 6 3 141.17 146.02 11.25 o 3 6 3 169.79 177.66 11.55 o 4 6 3 158.11 144.28 23.00 o -4 7 3 79.51 81.45 7.24 o -3 7 3 95.73 87.00 5.35 o -2 7 3 312.61 301.87 17.82 o -1 7 3 653.72 600.43 18.19 o 0 7 3 171.10 170.39 5.21 o 1 7 3 648.26 585.35 62.32 o 2 7 3 286.30 266.22 16.11 o 3 7 3 109.52 105.01 4.99 o 4 7 3 72.54 71.31 7.41 o -3 8 3 106.18 109.31 5.43 o -2 8 3 1496.85 1457.04 67.36 o -1 8 3 113.62 105.63 4.50 o 0 8 3 815.73 781.02 14.67 o 1 8 3 114.27 100.15 6.72 o 2 8 3 1413.24 1417.97 65.21 o 3 8 3 93.89 92.07 6.29 o -3 9 3 52.48 53.35 6.26 o -2 9 3 290.82 284.10 8.31 o -1 9 3 511.91 480.86 13.30 o 0 9 3 247.72 239.35 6.42 o 1 9 3 493.62 459.23 18.15 o 2 9 3 300.96 279.76 15.82 o 3 9 3 59.16 58.92 5.36 o -3 10 3 126.53 130.21 5.55 o -2 10 3 182.83 179.46 4.79 o -1 10 3 134.82 141.26 6.39 o 0 10 3 115.36 103.87 5.29 o 1 10 3 136.03 133.82 6.98 o 2 10 3 144.73 134.53 7.91 o 3 10 3 127.66 146.86 7.11 o -2 11 3 80.47 81.70 4.38 o -1 11 3 25.36 25.49 3.52 o 0 11 3 6.13 5.56 2.52 o 1 11 3 23.25 19.07 3.25 o 2 11 3 97.22 91.69 8.03 o -1 12 3 30.85 33.93 7.49 o 0 12 3 567.68 583.89 19.10 o 1 12 3 35.22 41.71 4.44 o 2 12 3 372.36 417.61 18.68 o -1 13 3 51.55 56.82 8.75 o 0 13 3 0.50 4.16 3.73 o 0 0 4 83.66 92.03 2.95 o 1 0 4 60.44 61.46 5.74 o 2 0 4 229.08 225.39 8.62 o 3 0 4 194.64 187.95 4.13 o 4 0 4 16.12 19.79 2.86 o -4 1 4 85.61 88.73 4.77 o -3 1 4 632.53 663.63 7.25 o -2 1 4 381.03 368.57 11.77 o -1 1 4 4939.43 5064.99 190.05 o 0 1 4 242.15 215.09 11.18 o 1 1 4 5281.75 6032.37 158.36 o 2 1 4 391.51 416.79 11.78 o 3 1 4 634.79 673.93 17.64 o 4 1 4 90.40 92.82 7.49 o -4 2 4 15.72 15.30 3.40 o -3 2 4 309.52 302.34 7.09 o -2 2 4 751.19 778.54 23.52 o -1 2 4 1700.31 1734.90 43.89 o 0 2 4 353.07 329.86 28.41 o 1 2 4 1568.96 1502.65 132.07 o 2 2 4 821.19 909.96 25.93 o 3 2 4 292.46 298.86 11.04 o 4 2 4 12.95 11.56 2.52 o -4 3 4 118.97 120.41 4.71 o -3 3 4 1014.24 1031.29 23.53 o -2 3 4 403.08 388.69 9.23 o -1 3 4 1334.67 1407.85 68.26 o 0 3 4 367.36 404.15 17.47 o 1 3 4 984.08 891.86 113.93 o 2 3 4 387.71 408.10 11.01 o 3 3 4 1030.70 1073.94 23.36 o 4 3 4 110.29 111.56 4.69 o -4 4 4 105.91 123.39 5.46 o -3 4 4 1325.32 1292.83 35.77 o -2 4 4 1899.20 1963.28 65.15 o -1 4 4 597.89 635.91 32.08 o 0 4 4 1573.78 1601.31 75.94 o 1 4 4 561.71 565.15 51.12 o 2 4 4 1960.92 2126.12 64.52 o 3 4 4 1191.96 1250.98 30.06 o 4 4 4 114.78 122.34 15.01 o -4 5 4 524.36 547.32 11.84 o -3 5 4 140.98 146.77 4.93 o -2 5 4 668.03 635.54 18.95 o -1 5 4 1228.59 1227.41 58.57 o 0 5 4 6.63 11.02 2.72 o 1 5 4 1268.98 1206.57 85.98 o 2 5 4 733.22 740.98 36.82 o 3 5 4 194.18 207.39 7.52 o 4 5 4 447.10 408.31 49.14 o -4 6 4 441.43 404.24 13.21 o -3 6 4 14.72 13.72 2.86 o -2 6 4 874.57 832.12 32.25 o -1 6 4 236.99 238.03 6.91 o 0 6 4 564.76 530.58 20.86 o 1 6 4 198.04 191.62 10.00 o 2 6 4 889.79 863.36 52.46 o 3 6 4 5.76 3.14 2.65 o 4 6 4 432.68 350.65 49.52 o -4 7 4 487.99 486.72 10.93 o -3 7 4 111.82 119.20 7.18 o -2 7 4 256.31 234.73 12.44 o -1 7 4 741.04 667.37 20.60 o 0 7 4 126.38 117.08 6.23 o 1 7 4 715.87 658.37 49.13 o 2 7 4 291.06 283.63 17.92 o 3 7 4 96.93 102.88 8.39 o 4 7 4 441.17 374.24 10.09 o -3 8 4 356.41 345.73 23.29 o -2 8 4 211.17 184.77 5.21 o -1 8 4 310.07 284.88 9.93 o 0 8 4 91.82 86.89 4.39 o 1 8 4 362.13 340.15 23.13 o 2 8 4 172.26 152.93 11.77 o 3 8 4 344.12 337.12 7.43 o -3 9 4 30.32 26.82 3.27 o -2 9 4 392.52 396.32 9.35 o -1 9 4 150.49 148.73 5.51 o 0 9 4 1288.99 1281.34 37.71 o 1 9 4 130.43 130.84 5.87 o 2 9 4 378.53 382.18 20.42 o 3 9 4 38.85 44.59 4.59 o -3 10 4 5.58 4.06 7.83 o -2 10 4 146.03 139.45 4.66 o -1 10 4 300.78 285.35 8.47 o 0 10 4 1059.16 1073.32 39.06 o 1 10 4 297.97 291.93 6.12 o 2 10 4 180.93 165.17 9.64 o 3 10 4 5.46 1.67 2.69 o -2 11 4 85.12 94.48 7.00 o -1 11 4 122.75 127.25 5.46 o 0 11 4 134.61 124.74 5.67 o 1 11 4 101.46 100.18 4.73 o 2 11 4 88.21 93.69 4.19 o -1 12 4 143.78 152.89 14.36 o 0 12 4 0.42 3.44 2.93 o 1 12 4 160.40 164.57 8.13 o 2 12 4 193.44 209.39 6.74 o 0 13 4 211.54 229.28 19.43 o 1 13 4 0.67 2.76 4.27 o 1 0 5 66.76 73.32 2.45 o 2 0 5 27.27 26.88 2.61 o 3 0 5 10.97 12.33 2.11 o 4 0 5 116.85 114.17 4.82 o -4 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