#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:10:00 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/08/2240821.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_2240821 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 33.0327 _cell_length_b 33.0327 _cell_length_c 7.1523 _exptl_crystal_F_000 3132.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file is5398Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nev44 in R -3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 589.24 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 27060.33 29342.20 658.91 o -2 4 0 4483.88 4848.40 527.47 o -4 5 0 56104.42 57653.94 967.99 o -1 5 0 86314.22 88988.76 747.70 o -3 6 0 18116.46 18669.82 507.28 o 0 6 0 20290.12 20114.99 545.53 o -5 7 0 87189.23 86703.48 1501.25 o -2 7 0 55146.40 53927.63 993.16 o -7 8 0 7910.38 7121.39 387.32 o -4 8 0 48714.29 47597.02 1238.04 o -1 8 0 1750.57 1887.91 406.78 o -6 9 0 24541.74 22812.87 461.10 o -3 9 0 9526.36 8622.09 439.04 o 0 9 0 53.26 -2.44 360.60 o -8 10 0 53576.68 52609.82 1047.90 o -5 10 0 2400.72 2016.45 375.87 o -2 10 0 5811.74 6141.21 407.71 o -10 11 0 7019.69 6616.63 339.49 o -7 11 0 16348.83 15176.66 376.94 o -4 11 0 28102.96 29217.82 643.31 o -1 11 0 16287.68 16193.87 393.54 o -9 12 0 7370.00 7545.98 326.38 o -6 12 0 10511.83 10637.48 413.40 o -3 12 0 303.84 595.12 305.92 o 0 12 0 33440.40 34837.65 543.19 o -11 13 0 5155.16 5096.15 285.38 o -8 13 0 1210.86 1110.52 334.60 o -5 13 0 3903.96 3701.39 317.30 o -2 13 0 36565.84 34431.11 667.65 o -13 14 0 1427.35 1315.60 262.37 o -10 14 0 4064.58 3553.75 299.33 o -7 14 0 41594.43 42143.96 941.01 o -4 14 0 2721.63 2923.55 290.19 o -1 14 0 5049.21 5118.43 286.08 o -12 15 0 60061.69 60946.43 1650.32 o -9 15 0 639.87 718.92 291.82 o -6 15 0 126.65 535.06 249.92 o -3 15 0 1914.72 1990.89 264.07 o 0 15 0 343.67 297.15 260.14 o -14 16 0 12010.86 12764.20 287.53 o -11 16 0 12182.99 12524.66 303.29 o -8 16 0 4811.76 5443.15 295.19 o -5 16 0 6137.06 6219.54 272.41 o -2 16 0 6958.97 6739.92 264.96 o -16 17 0 2286.61 2480.39 233.97 o -13 17 0 951.59 976.87 269.93 o -10 17 0 64790.03 69130.83 1402.26 o -7 17 0 19344.10 19755.84 446.13 o -4 17 0 745.09 904.03 274.22 o -1 17 0 1209.57 1195.07 257.61 o -15 18 0 6627.61 6740.81 271.67 o -12 18 0 6740.21 7951.24 288.55 o -9 18 0 1869.97 2048.89 253.80 o -6 18 0 32.04 105.16 303.74 o -3 18 0 350.36 205.87 273.49 o 0 18 0 4873.54 4774.66 240.50 o -17 19 0 2540.84 2498.16 259.74 o -14 19 0 34.45 292.75 250.29 o -11 19 0 2856.14 3069.29 263.25 o -8 19 0 8.84 -28.66 243.42 o -5 19 0 4098.65 3957.29 265.46 o -2 19 0 1332.53 1206.02 260.78 o -19 20 0 416.17 514.67 213.80 o -16 20 0 1079.67 1321.24 224.61 o -13 20 0 6728.36 7028.75 271.85 o -10 20 0 705.52 739.63 235.68 o -7 20 0 776.00 985.14 337.63 o -4 20 0 299.82 248.56 262.89 o -1 20 0 436.06 481.19 220.89 o -18 21 0 3306.23 3187.22 260.94 o -15 21 0 66.15 99.36 231.48 o -12 21 0 2860.09 3201.42 254.43 o -9 21 0 153.69 350.46 265.07 o -6 21 0 868.74 545.82 294.88 o -3 21 0 108.01 150.01 261.74 o 0 21 0 5986.19 5854.50 261.69 o -20 22 0 150.03 87.40 224.74 o -17 22 0 4355.51 4163.45 257.69 o -14 22 0 770.56 979.72 224.90 o -11 22 0 681.33 766.74 236.55 o -8 22 0 2282.71 2744.35 282.56 o -5 22 0 59.03 -1.45 283.16 o -2 22 0 10215.07 9714.98 288.71 o -22 23 0 2180.03 2395.24 242.30 o -19 23 0 1012.66 903.56 250.66 o -16 23 0 398.69 525.36 242.66 o -13 23 0 1774.22 1963.42 246.61 o -10 23 0 0.15 63.14 249.77 o -7 23 0 14.45 39.09 232.55 o -4 23 0 570.92 599.07 286.37 o -1 23 0 1046.73 1098.73 233.65 o -21 24 0 189.93 5.53 226.29 o -18 24 0 2355.74 2420.93 231.86 o -15 24 0 625.46 695.29 228.79 o -12 24 0 17.43 218.91 228.10 o -9 24 0 8799.67 8443.11 274.73 o -6 24 0 3662.21 3359.70 288.66 o -3 24 0 20192.58 19641.52 506.71 o 0 24 0 1.24 378.27 246.07 o -23 25 0 1452.42 1440.88 246.75 o -20 25 0 46.68 222.27 234.13 o -17 25 0 1.75 100.26 257.55 o -14 25 0 146.31 405.36 248.51 o -11 25 0 5133.09 4735.88 289.46 o -8 25 0 4126.43 3976.02 259.23 o -5 25 0 8913.84 8558.60 305.16 o -2 25 0 96.05 -142.19 252.12 o -25 26 0 1478.22 1629.25 245.28 o -22 26 0 224.87 434.72 217.13 o -19 26 0 20.71 229.27 216.42 o -16 26 0 77.56 240.24 221.73 o -13 26 0 192.27 280.04 260.81 o -10 26 0 725.25 801.25 228.01 o -7 26 0 6263.73 6206.64 237.86 o -4 26 0 15330.31 15753.52 288.56 o -1 26 0 1578.78 1598.37 207.01 o -24 27 0 347.51 504.08 198.92 o -21 27 0 1086.92 948.53 215.43 o -18 27 0 442.60 755.82 209.42 o -15 27 0 741.50 638.01 209.20 o -12 27 0 229.40 116.57 214.89 o -9 27 0 3269.23 3260.13 219.88 o -6 27 0 406.95 69.70 234.45 o -3 27 0 1015.20 1319.13 250.87 o 0 27 0 5855.36 5819.43 233.24 o -26 28 0 304.30 475.59 217.26 o -23 28 0 75.69 523.93 209.13 o -20 28 0 5293.91 4761.77 231.36 o -17 28 0 1498.20 1674.88 213.19 o -14 28 0 74.42 282.52 230.68 o -11 28 0 258.96 429.41 216.97 o -8 28 0 3417.05 3300.60 234.30 o -5 28 0 5400.53 5169.84 232.11 o -2 28 0 1565.29 1490.75 215.20 o -28 29 0 614.28 446.50 255.65 o -25 29 0 6.17 47.10 216.34 o -22 29 0 38.51 499.24 225.62 o -19 29 0 104.32 306.96 224.70 o -16 29 0 105.90 445.71 230.43 o -13 29 0 334.62 81.89 222.11 o -10 29 0 1217.97 1153.01 207.56 o -7 29 0 31215.99 29548.52 522.51 o -4 29 0 439.05 673.37 211.05 o -1 29 0 37.06 381.37 208.56 o -27 30 0 401.14 904.84 255.47 o -24 30 0 80.13 358.86 227.80 o -21 30 0 91.31 383.10 226.39 o -18 30 0 103.22 859.80 244.91 o -15 30 0 180.86 439.76 233.70 o -12 30 0 1294.06 947.11 218.21 o -9 30 0 7725.00 7430.86 234.32 o -6 30 0 2280.42 1771.03 239.01 o -3 30 0 9.11 38.00 231.83 o 0 30 0 12.92 371.75 229.72 o -29 31 0 18.17 506.77 223.95 o -26 31 0 504.48 418.45 219.10 o -23 31 0 5658.03 5310.28 391.62 o -20 31 0 2242.72 1876.84 249.34 o -17 31 0 69.23 141.50 209.16 o -14 31 0 64.93 -249.03 225.84 o -11 31 0 331.34 503.34 194.10 o -8 31 0 397.50 518.61 213.49 o -5 31 0 969.19 863.18 201.51 o -2 31 0 41.99 -39.89 210.78 o -31 32 0 138.39 712.89 223.78 o -28 32 0 8.99 204.19 198.79 o -25 32 0 316.36 494.42 216.45 o -22 32 0 1896.01 1522.40 219.29 o -19 32 0 1583.37 1325.18 216.85 o -16 32 0 13.77 227.97 226.31 o -13 32 0 782.53 728.29 229.79 o -10 32 0 0.69 -130.66 233.34 o -7 32 0 118.96 277.79 228.33 o -4 32 0 3.41 189.83 234.90 o -1 32 0 56.96 34.26 207.76 o -30 33 0 451.41 609.40 230.21 o -27 33 0 378.95 1.16 265.70 o -24 33 0 350.47 378.44 214.18 o -21 33 0 42.75 365.51 201.19 o -18 33 0 113.32 196.76 217.48 o -15 33 0 173.08 488.93 218.93 o -12 33 0 351.77 553.64 210.12 o -9 33 0 30.36 283.41 236.30 o -6 33 0 23.58 87.71 217.89 o -3 33 0 0.22 216.62 195.61 o 0 33 0 2.44 382.36 218.21 o -32 34 0 138.69 -165.35 226.69 o -29 34 0 103.61 429.92 231.63 o -26 34 0 21.20 -17.19 228.86 o -23 34 0 32.98 204.85 207.85 o -20 34 0 1970.83 1821.41 225.45 o -17 34 0 9.29 -17.56 200.54 o -14 34 0 39.76 289.91 190.26 o -11 34 0 124.40 260.64 227.80 o -8 34 0 95.65 75.67 179.70 o -5 34 0 61.06 345.86 222.18 o -2 34 0 37.48 238.72 234.16 o -34 35 0 16.04 222.07 212.32 o -31 35 0 26.91 -66.41 209.80 o -28 35 0 109.21 222.40 197.56 o -25 35 0 303.91 246.11 224.84 o -22 35 0 203.76 398.19 211.87 o -19 35 0 333.02 362.98 221.75 o -16 35 0 430.43 314.03 225.85 o -13 35 0 381.59 317.74 222.13 o -10 35 0 60.14 58.32 181.08 o -7 35 0 36.67 -104.00 233.55 o -4 35 0 281.35 270.23 198.16 o -1 35 0 237.27 309.49 214.39 o -33 36 0 96.55 476.27 230.85 o -30 36 0 452.48 447.99 221.66 o -27 36 0 350.34 414.99 211.92 o -24 36 0 791.17 303.91 230.22 o -21 36 0 166.31 22.32 210.29 o -18 36 0 1.31 8.95 210.42 o -15 36 0 137.64 79.02 206.60 o -12 36 0 56.84 168.38 203.96 o -9 36 0 3.54 -338.07 233.30 o -6 36 0 477.70 728.46 221.39 o -3 36 0 284.62 444.28 215.12 o -32 37 0 160.49 521.65 228.68 o -29 37 0 23.58 148.64 201.91 o -26 37 0 74.98 226.88 215.79 o -23 37 0 7.87 375.78 231.52 o -20 37 0 3.20 -6.18 203.38 o -17 37 0 95.87 48.58 193.46 o -14 37 0 277.24 409.38 229.42 o -11 37 0 3.86 334.07 196.39 o -8 37 0 57.18 596.27 246.18 o -5 37 0 105.94 345.99 300.06 o -31 38 0 8.84 235.70 192.17 o -28 38 0 1.07 93.45 204.82 o -25 38 0 3.83 272.31 252.78 o -22 38 0 62.29 -41.79 215.44 o -19 38 0 489.34 427.00 216.18 o -16 38 0 103.00 86.85 203.71 o -13 38 0 724.73 696.96 227.73 o -10 38 0 436.68 269.48 246.81 o -7 38 0 243.93 471.85 238.79 o -27 39 0 158.21 69.80 216.45 o -24 39 0 41.84 428.48 244.21 o -21 39 0 133.42 324.83 234.36 o -18 39 0 237.17 320.53 242.43 o -15 39 0 132.34 310.32 209.15 o -12 39 0 28.51 138.41 225.28 o -26 40 0 95.38 347.97 224.67 o -23 40 0 146.79 38.20 212.09 o -20 40 0 49.13 3.41 217.95 o -17 40 0 169.70 188.89 248.17 o -14 40 0 76.01 398.08 220.47 o -1 1 1 729.15 853.39 465.09 o -3 2 1 3009.49 3016.39 419.81 o 0 2 1 6209.61 6946.08 466.30 o -5 3 1 41667.54 40837.24 546.43 o -2 3 1 7136.98 7927.21 501.38 o 1 3 1 25292.58 25277.91 628.44 o -7 4 1 5275.38 4696.14 469.04 o -4 4 1 45937.94 44811.91 555.78 o -1 4 1 40162.24 40252.53 512.40 o 2 4 1 14380.26 14023.16 483.11 o -9 5 1 682.36 658.64 341.36 o -6 5 1 25621.47 26059.63 514.56 o -3 5 1 9893.55 8977.17 383.79 o 0 5 1 134436.52 130575.44 1322.85 o 3 5 1 7904.80 7721.08 441.67 o -11 6 1 19694.71 19544.01 388.05 o -8 6 1 1162.97 1389.37 391.04 o -5 6 1 80832.30 82814.78 982.96 o -2 6 1 2409.75 2254.24 416.61 o 1 6 1 13759.53 13807.68 445.14 o 4 6 1 17151.41 17128.93 369.19 o -13 7 1 2764.06 3076.96 297.19 o -10 7 1 30381.01 29899.45 621.47 o -7 7 1 48588.63 48578.95 496.43 o -4 7 1 181.17 614.51 400.03 o -1 7 1 73.27 234.70 427.07 o 2 7 1 43196.10 41606.45 636.75 o 5 7 1 16050.67 15920.21 362.46 o -15 8 1 634.04 816.63 277.06 o -12 8 1 5794.80 5600.02 302.67 o -9 8 1 134.71 366.51 402.67 o -6 8 1 43789.10 42934.68 528.89 o -3 8 1 34.46 288.07 396.02 o 0 8 1 30901.98 28969.19 449.37 o 3 8 1 7564.12 7145.35 342.37 o 6 8 1 60.28 222.41 313.10 o -17 9 1 18328.16 19143.72 508.01 o -14 9 1 12030.15 12190.53 289.47 o -11 9 1 3072.53 3185.47 327.35 o -8 9 1 528.78 301.10 348.31 o -5 9 1 3510.18 3082.01 323.29 o -2 9 1 740.38 396.50 404.57 o 1 9 1 2210.77 2672.32 318.18 o 4 9 1 913.81 994.57 276.40 o 7 9 1 63.92 68.67 271.78 o -19 10 1 10.96 71.80 239.33 o -16 10 1 568.34 619.86 275.02 o -13 10 1 53.60 -0.79 250.86 o -10 10 1 15598.73 15425.53 355.86 o -7 10 1 58671.78 56693.94 1138.80 o -4 10 1 1483.09 1582.98 409.40 o -1 10 1 20238.89 20804.52 403.85 o 2 10 1 1361.12 1149.84 326.68 o 5 10 1 35424.60 37167.80 586.61 o 8 10 1 19708.16 21812.58 418.88 o -21 11 1 11154.08 11491.18 252.33 o -18 11 1 6693.78 6785.44 276.93 o -15 11 1 2178.81 2216.32 255.34 o -12 11 1 104.30 352.25 285.03 o -9 11 1 3395.76 3463.92 326.64 o -6 11 1 338.11 351.29 289.39 o -3 11 1 17207.96 18060.85 468.75 o 0 11 1 683.48 572.04 283.92 o 3 11 1 79241.06 84001.84 1273.79 o 6 11 1 16084.88 17269.46 369.06 o 9 11 1 814.01 844.12 247.11 o -23 12 1 472.78 585.70 234.12 o -20 12 1 87.19 195.07 233.64 o -17 12 1 1636.75 1407.52 265.57 o -14 12 1 182.34 413.12 270.23 o -11 12 1 6795.75 6863.57 285.66 o -8 12 1 6633.40 6733.01 288.61 o -5 12 1 12189.28 11778.51 353.56 o -2 12 1 4119.03 4102.25 313.97 o 1 12 1 18236.33 20181.66 459.62 o 4 12 1 2445.58 2289.44 252.90 o 7 12 1 1010.13 868.72 233.96 o 10 12 1 833.00 1049.92 260.07 o -25 13 1 15.57 276.18 215.23 o -22 13 1 317.78 466.94 244.61 o -19 13 1 108.15 234.95 239.56 o -16 13 1 16.95 179.64 233.72 o -13 13 1 1525.90 1673.20 297.66 o -10 13 1 2942.79 2738.60 297.58 o -7 13 1 40685.48 41461.66 949.71 o -4 13 1 20127.08 19986.98 440.77 o -1 13 1 26.25 307.35 284.36 o 2 13 1 27560.41 27978.55 566.68 o 5 13 1 383.92 692.16 260.81 o 8 13 1 3324.94 3688.14 250.90 o 11 13 1 419.02 339.80 213.07 o -27 14 1 1344.54 1227.46 229.52 o -24 14 1 735.33 506.87 246.43 o -21 14 1 750.73 937.66 242.60 o -18 14 1 1269.73 1208.31 233.24 o -15 14 1 2495.29 2836.51 243.03 o -12 14 1 5170.06 5486.96 267.66 o -9 14 1 29.47 -36.53 276.85 o -6 14 1 673.23 697.32 287.62 o -3 14 1 86.48 -18.67 351.75 o 0 14 1 754.35 788.10 307.73 o 3 14 1 4207.67 4673.52 290.37 o 6 14 1 1051.35 1002.42 255.72 o 9 14 1 75.58 104.33 253.85 o 12 14 1 2043.12 2195.33 245.59 o -29 15 1 1.68 69.72 208.92 o -26 15 1 154.05 332.37 212.78 o -23 15 1 2204.58 2053.37 251.85 o -20 15 1 819.56 660.37 229.70 o -17 15 1 36.10 168.68 237.61 o -14 15 1 321.93 402.17 292.56 o -11 15 1 18047.97 17505.85 570.35 o -8 15 1 14296.08 14878.75 530.93 o -5 15 1 7695.82 8149.50 310.94 o -2 15 1 711.79 875.62 332.89 o 1 15 1 1626.10 1816.64 272.71 o 4 15 1 5683.40 6182.01 289.19 o 7 15 1 3159.86 3145.70 265.36 o 10 15 1 81.13 290.87 242.61 o 13 15 1 876.77 999.38 210.88 o -31 16 1 84.74 221.68 207.06 o -28 16 1 618.20 480.12 233.45 o -25 16 1 3990.50 3846.17 247.03 o -22 16 1 107.38 433.27 240.73 o -19 16 1 115.25 -22.28 220.39 o -16 16 1 1320.67 1597.26 242.97 o -13 16 1 11184.74 11852.44 456.66 o -10 16 1 32008.04 32930.32 1267.91 o -7 16 1 3995.27 3880.50 307.42 o -4 16 1 3705.70 3927.94 340.81 o -1 16 1 1601.50 1666.73 254.56 o 2 16 1 946.22 1183.04 253.18 o 5 16 1 6794.18 7145.60 277.89 o 8 16 1 0.12 236.76 256.06 o 11 16 1 99.42 505.23 240.08 o 14 16 1 267.06 371.23 226.22 o -33 17 1 66.58 250.28 197.97 o -30 17 1 962.69 974.35 226.47 o -27 17 1 5215.99 5427.80 225.71 o -24 17 1 12575.98 12150.76 291.79 o -21 17 1 1740.69 1349.36 248.88 o -18 17 1 3189.03 3244.56 242.99 o -15 17 1 1086.91 894.97 240.50 o -12 17 1 57765.14 61407.47 1397.82 o -9 17 1 478.87 715.46 251.04 o -6 17 1 1959.47 2308.34 283.09 o -3 17 1 158.86 556.04 320.44 o 0 17 1 420.09 474.07 260.55 o 3 17 1 20.03 56.20 249.51 o 6 17 1 218.53 194.89 228.01 o 9 17 1 1663.88 1519.71 223.45 o 12 17 1 62.61 101.49 219.11 o 15 17 1 5058.38 4573.23 211.29 o -35 18 1 65.70 177.56 223.76 o -32 18 1 50.53 378.46 227.16 o -29 18 1 4.83 261.42 204.80 o -26 18 1 1581.70 1783.60 240.42 o -23 18 1 4565.92 4796.84 249.09 o -20 18 1 702.38 871.62 242.01 o -17 18 1 427.37 604.29 256.06 o -14 18 1 22054.29 20181.66 862.42 o -11 18 1 20637.14 21197.92 1138.85 o -8 18 1 739.01 713.60 223.30 o -5 18 1 902.10 1137.05 287.68 o -2 18 1 650.42 867.95 308.18 o 1 18 1 1966.01 1683.76 281.13 o 4 18 1 150.18 173.95 218.91 o 7 18 1 359.40 555.78 212.00 o 10 18 1 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