#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:39:49 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199303 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/67/1546707.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_1546707 _cell_angle_alpha 90.000 _cell_angle_beta 104.835 _cell_angle_gamma 90.000 _cell_length_a 22.1001 _cell_length_b 6.7624 _cell_length_c 24.5714 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file ff4018Isup2.hkl _cod_data_source_block I _shelx_title ' mla_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.58 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 24208.17 25425.89 365.17 o 4 0 0 56.32 39.81 9.59 o 6 0 0 223.43 157.25 84.79 o 8 0 0 1235.92 1257.21 155.99 o 10 0 0 10695.19 12277.94 438.49 o 12 0 0 65.33 109.79 80.27 o 14 0 0 1465.51 2016.38 228.92 o 16 0 0 159.11 159.20 107.67 o 18 0 0 37.97 18.91 44.64 o 20 0 0 333.88 74.38 111.39 o 22 0 0 1387.06 1306.84 197.29 o 24 0 0 126.73 132.21 30.58 o 26 0 0 36.82 19.40 25.87 o 1 1 0 3571.75 3088.79 48.37 o 3 1 0 2498.11 2290.39 63.66 o 5 1 0 166.25 149.23 12.97 o 7 1 0 1009.13 935.81 36.01 o 9 1 0 1569.09 1708.12 87.06 o 11 1 0 2084.47 2482.06 155.72 o 13 1 0 290.09 347.09 73.84 o 15 1 0 1055.75 1359.87 148.84 o 17 1 0 104.66 97.14 26.73 o 19 1 0 585.20 260.98 136.41 o 21 1 0 5.00 3.84 23.12 o 23 1 0 75.66 81.76 20.54 o 25 1 0 186.86 135.31 39.89 o 0 2 0 2899.77 2588.46 102.87 o 2 2 0 988.43 832.98 50.96 o 4 2 0 1245.18 1197.29 44.87 o 6 2 0 193.27 191.97 18.59 o 8 2 0 880.56 1067.96 91.58 o 10 2 0 295.20 278.28 58.30 o 12 2 0 119.28 115.43 58.74 o 14 2 0 1488.91 1590.62 154.03 o 16 2 0 2627.43 3204.13 132.86 o 18 2 0 54.91 50.04 15.92 o 20 2 0 12.13 17.94 20.34 o 22 2 0 152.37 199.82 31.53 o 24 2 0 172.64 125.90 40.31 o 1 3 0 2678.29 2925.99 99.25 o 3 3 0 596.09 539.69 41.50 o 5 3 0 9534.30 11229.33 252.39 o 7 3 0 503.65 557.26 52.73 o 9 3 0 1529.11 1571.11 128.56 o 11 3 0 365.34 381.17 70.22 o 13 3 0 21.49 18.31 55.93 o 15 3 0 787.90 625.50 60.82 o 17 3 0 1290.99 1432.82 58.41 o 19 3 0 964.40 1218.67 104.46 o 21 3 0 175.06 79.68 38.43 o 23 3 0 200.00 203.09 40.88 o 0 4 0 413.88 288.47 55.87 o 2 4 0 405.76 360.60 45.03 o 4 4 0 945.43 1024.61 72.98 o 6 4 0 604.02 551.98 64.54 o 8 4 0 93.50 49.65 44.26 o 10 4 0 1654.74 1675.15 171.89 o 12 4 0 3156.22 3417.71 123.18 o 14 4 0 737.75 773.26 47.96 o 16 4 0 238.77 151.86 28.05 o 18 4 0 102.88 60.03 17.33 o 20 4 0 148.78 103.96 20.29 o 22 4 0 0.74 19.09 10.35 o 1 5 0 5578.89 5537.54 224.90 o 3 5 0 62.59 43.75 45.28 o 5 5 0 41.95 63.56 12.89 o 7 5 0 60.82 56.89 13.70 o 9 5 0 2519.52 2739.48 88.78 o 11 5 0 1636.71 1737.16 60.79 o 13 5 0 26.97 28.38 13.85 o 15 5 0 0.03 3.26 10.10 o 17 5 0 77.28 72.43 20.43 o 19 5 0 127.29 109.64 32.33 o 21 5 0 351.98 178.03 82.38 o 0 6 0 100.10 114.50 24.03 o 2 6 0 2429.26 2488.56 78.54 o 4 6 0 1.11 -12.84 12.84 o 6 6 0 91.16 84.44 16.97 o 8 6 0 728.86 786.22 41.10 o 10 6 0 420.55 348.60 60.94 o 12 6 0 110.74 66.00 12.86 o 14 6 0 8.93 12.31 10.61 o 16 6 0 231.86 140.94 48.42 o 18 6 0 136.90 115.28 46.02 o 1 7 0 432.65 458.97 26.22 o 3 7 0 6.89 2.48 11.87 o 5 7 0 1.96 -10.70 14.76 o 7 7 0 489.31 539.04 41.12 o 9 7 0 717.59 806.28 38.08 o 11 7 0 24.63 29.66 13.17 o 13 7 0 2.22 1.01 8.36 o 0 8 0 6.43 -0.54 10.09 o 2 8 0 74.73 43.11 14.64 o 4 8 0 0.18 8.12 8.71 o 6 8 0 77.66 80.95 13.54 o 8 8 0 85.69 98.20 14.66 o -26 1 1 35.80 23.60 12.88 o -24 1 1 36.86 10.04 10.15 o -22 1 1 7.54 3.57 22.18 o -20 1 1 4.42 -7.92 11.30 o -18 1 1 0.80 10.75 14.01 o -16 1 1 587.11 743.90 121.33 o -14 1 1 961.95 1102.18 124.99 o -12 1 1 4.66 -9.80 51.45 o -10 1 1 7177.80 7246.92 180.82 o -8 1 1 1111.94 1075.73 46.25 o -6 1 1 3443.49 2957.48 75.42 o -4 1 1 26596.32 25104.36 184.20 o -2 1 1 5828.24 5173.89 183.81 o 0 1 1 19311.03 18557.03 688.09 o 2 1 1 76.40 73.08 9.86 o 4 1 1 8232.53 7326.15 146.08 o 6 1 1 5033.98 4529.40 85.50 o 8 1 1 6838.15 6829.68 165.29 o 10 1 1 4551.37 5095.47 209.49 o 12 1 1 21.49 16.14 52.85 o 14 1 1 1179.45 1116.79 129.89 o 16 1 1 827.86 939.26 49.32 o 18 1 1 1288.24 1548.52 98.89 o 20 1 1 210.30 100.37 40.60 o 22 1 1 9.49 8.61 18.70 o 24 1 1 59.18 56.91 17.70 o 26 1 1 31.74 34.05 18.50 o -25 2 1 93.57 79.99 19.49 o -23 2 1 421.68 397.86 79.24 o -21 2 1 284.75 355.58 38.27 o -19 2 1 3166.52 3320.86 118.49 o -17 2 1 1829.30 1650.99 173.65 o -15 2 1 2111.71 1980.44 178.56 o -13 2 1 1812.99 1857.40 161.79 o -11 2 1 104.49 88.96 33.86 o -9 2 1 18.57 13.08 37.21 o -7 2 1 3393.23 3601.33 158.18 o -5 2 1 5516.30 5594.02 138.63 o -3 2 1 374.33 432.69 29.18 o -1 2 1 2520.80 2346.72 61.24 o 1 2 1 259.14 222.78 20.32 o 3 2 1 891.17 824.54 35.56 o 5 2 1 12914.23 13029.15 241.14 o 7 2 1 2387.64 2319.40 80.58 o 9 2 1 1288.91 1426.26 106.75 o 11 2 1 412.33 410.92 75.40 o 13 2 1 653.23 543.56 97.21 o 15 2 1 3673.76 4476.32 201.93 o 17 2 1 436.66 295.05 66.62 o 19 2 1 4417.27 5255.88 173.72 o 21 2 1 264.61 208.36 53.17 o 23 2 1 8.78 -6.92 18.85 o 25 2 1 144.13 102.61 33.26 o -24 3 1 76.48 66.57 14.14 o -22 3 1 5.30 -11.46 14.06 o -20 3 1 46.89 12.30 17.95 o -18 3 1 1549.65 1854.95 90.96 o -16 3 1 219.48 244.94 29.63 o -14 3 1 148.54 152.91 20.97 o -12 3 1 79.15 78.19 56.74 o -10 3 1 102.18 61.44 52.48 o -8 3 1 8152.23 8794.94 286.31 o -6 3 1 517.40 570.00 42.91 o -4 3 1 587.29 582.31 43.57 o -2 3 1 5018.31 5122.23 125.33 o 0 3 1 1343.81 1183.04 64.52 o 2 3 1 3407.56 3538.77 102.99 o 4 3 1 11.79 0.42 9.67 o 6 3 1 68.72 97.43 30.64 o 8 3 1 1277.44 1229.72 88.75 o 10 3 1 757.45 657.40 88.21 o 12 3 1 178.10 162.27 55.22 o 14 3 1 1136.62 1140.86 49.51 o 16 3 1 614.24 606.45 43.62 o 18 3 1 472.35 594.74 49.21 o 20 3 1 735.75 937.20 73.34 o 22 3 1 17.94 6.75 11.45 o 24 3 1 37.74 37.93 11.61 o -23 4 1 192.93 85.37 38.02 o -21 4 1 4.54 -2.82 10.25 o -19 4 1 517.65 317.27 78.93 o -17 4 1 31.67 18.08 15.77 o -15 4 1 12.55 2.66 19.77 o -13 4 1 1594.01 1801.25 67.02 o -11 4 1 652.70 629.41 35.88 o -9 4 1 304.95 270.99 77.19 o -7 4 1 107.12 129.42 60.72 o -5 4 1 2636.41 2973.17 131.77 o -3 4 1 2315.28 2357.01 109.61 o -1 4 1 36.18 10.07 12.79 o 1 4 1 2195.46 2296.12 108.78 o 3 4 1 4718.11 5286.65 163.63 o 5 4 1 407.17 394.76 55.95 o 7 4 1 5.10 17.00 35.86 o 9 4 1 291.44 306.65 80.77 o 11 4 1 2128.97 2158.74 67.86 o 13 4 1 22.06 5.27 19.24 o 15 4 1 375.03 305.46 46.80 o 17 4 1 129.60 115.71 25.42 o 19 4 1 177.74 142.92 21.12 o 21 4 1 159.66 118.13 30.31 o 23 4 1 0.00 18.07 14.80 o -20 5 1 15.89 3.83 7.18 o -18 5 1 29.73 35.36 14.05 o -16 5 1 1.93 14.74 14.82 o -14 5 1 132.00 93.75 22.30 o -12 5 1 2622.84 2915.38 82.98 o -10 5 1 627.72 514.34 73.63 o -8 5 1 16.42 22.36 11.87 o -6 5 1 272.66 185.97 36.99 o -4 5 1 11.30 25.62 18.83 o -2 5 1 80.32 117.13 41.89 o 0 5 1 2039.33 1876.93 141.55 o 2 5 1 1093.99 1050.50 109.31 o 4 5 1 110.22 93.93 17.67 o 6 5 1 426.37 410.85 30.90 o 8 5 1 893.48 882.83 41.24 o 10 5 1 159.07 142.11 22.19 o 12 5 1 0.53 -2.32 15.83 o 14 5 1 10.33 7.31 13.84 o 16 5 1 72.38 38.98 14.73 o 18 5 1 1.99 4.68 11.55 o 20 5 1 373.29 471.37 48.16 o -19 6 1 143.60 115.96 21.92 o -17 6 1 202.79 118.34 47.62 o -15 6 1 4.23 -9.42 10.00 o -13 6 1 0.08 -10.53 12.32 o -11 6 1 188.60 150.72 26.39 o -9 6 1 3.08 6.93 15.46 o -7 6 1 589.28 371.80 64.70 o -5 6 1 779.82 806.51 39.59 o -3 6 1 95.45 107.27 14.05 o -1 6 1 3440.66 3554.54 125.93 o 1 6 1 606.87 678.61 30.33 o 3 6 1 48.15 31.85 11.21 o 5 6 1 220.10 210.30 24.11 o 7 6 1 1537.34 1788.94 62.66 o 9 6 1 1816.18 2017.94 69.30 o 11 6 1 2.55 16.45 13.25 o 13 6 1 293.34 255.38 47.65 o 15 6 1 142.69 108.26 31.90 o 17 6 1 273.27 187.18 78.01 o -14 7 1 71.12 73.03 12.19 o -12 7 1 97.14 144.49 16.13 o -10 7 1 59.57 48.08 15.49 o -8 7 1 35.08 28.59 13.80 o -6 7 1 357.57 455.55 34.95 o -4 7 1 44.14 70.17 15.41 o -2 7 1 159.14 135.22 17.65 o 0 7 1 12.42 -12.93 12.93 o 2 7 1 1197.97 1296.11 53.72 o 4 7 1 1847.90 2221.16 69.07 o 6 7 1 170.14 174.05 22.48 o 8 7 1 5.62 -2.89 15.04 o 10 7 1 162.03 126.14 22.72 o 12 7 1 30.58 5.07 10.73 o 14 7 1 14.09 21.45 10.49 o -7 8 1 621.62 686.72 84.12 o -5 8 1 148.19 104.55 14.23 o -3 8 1 3.62 -11.58 11.58 o -1 8 1 150.90 131.86 14.07 o 1 8 1 443.16 426.92 27.42 o 3 8 1 121.61 166.96 14.51 o 5 8 1 87.32 46.86 17.75 o 7 8 1 176.74 155.38 31.06 o -26 0 2 181.55 200.56 56.57 o -24 0 2 531.61 416.95 147.08 o -22 0 2 2874.07 3684.87 190.45 o -20 0 2 895.37 1014.69 129.41 o -18 0 2 109.68 47.60 35.97 o -16 0 2 1355.43 1682.99 233.45 o -14 0 2 296.89 246.52 99.42 o -12 0 2 6571.25 8209.07 399.08 o -10 0 2 2982.23 3265.41 229.14 o -8 0 2 5141.38 4955.19 246.40 o -6 0 2 14115.71 13077.15 219.38 o -4 0 2 12217.55 11676.58 243.02 o -2 0 2 1583.53 1470.34 54.63 o 0 0 2 319.32 243.60 34.50 o 2 0 2 23169.24 23247.54 157.17 o 4 0 2 21549.54 20062.24 590.13 o 6 0 2 2546.50 2725.99 350.89 o 8 0 2 2665.50 2668.97 183.08 o 10 0 2 1289.32 1814.92 179.02 o 12 0 2 3195.10 3321.66 268.84 o 14 0 2 10.65 9.93 75.23 o 16 0 2 384.59 502.94 80.52 o 18 0 2 15.57 52.14 29.64 o 20 0 2 62.31 -3.59 23.87 o 22 0 2 1172.92 1242.73 112.27 o 24 0 2 30.64 57.34 38.41 o 26 0 2 5.54 -22.59 22.59 o -25 1 2 26.88 31.58 13.89 o -23 1 2 13.84 6.77 16.18 o -21 1 2 11.81 -12.98 12.98 o -19 1 2 279.86 162.92 59.39 o -17 1 2 351.94 237.06 67.53 o -15 1 2 1471.60 1780.30 164.38 o -13 1 2 43.92 108.49 64.53 o -11 1 2 108.63 117.56 58.91 o -9 1 2 1319.57 1428.43 59.83 o -7 1 2 749.64 688.72 40.98 o -5 1 2 3498.71 3232.19 63.80 o -3 1 2 108140.77 110084.38 516.01 o -1 1 2 8061.23 7612.92 111.62 o 1 1 2 5866.61 5540.80 86.69 o 3 1 2 52.57 67.20 15.09 o 5 1 2 2258.38 2071.09 58.60 o 7 1 2 64.64 59.13 12.08 o 9 1 2 213.97 211.87 36.69 o 11 1 2 10733.89 12112.56 341.82 o 13 1 2 2484.33 2632.69 181.57 o 15 1 2 342.43 333.79 85.31 o 17 1 2 117.64 92.32 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1365.87 78.26 o -17 3 2 6016.14 6792.52 216.04 o -15 3 2 994.95 1187.64 45.59 o -13 3 2 136.20 61.69 73.27 o -11 3 2 78.75 84.59 57.58 o -9 3 2 863.18 989.06 104.35 o -7 3 2 0.79 4.82 13.60 o -5 3 2 283.76 269.03 36.08 o -3 3 2 617.10 597.29 44.34 o -1 3 2 2857.70 2706.78 96.72 o 1 3 2 867.67 1016.81 59.82 o 3 3 2 3.30 -1.19 11.70 o 5 3 2 3964.47 4051.15 143.06 o 7 3 2 396.03 320.49 49.81 o 9 3 2 291.75 207.44 43.77 o 11 3 2 14.75 -43.06 60.77 o 13 3 2 9.01 1.56 20.33 o 15 3 2 2181.45 2301.01 90.23 o 17 3 2 45.24 37.91 14.40 o 19 3 2 48.73 32.70 22.75 o 21 3 2 7.29 11.14 24.16 o 23 3 2 53.46 54.03 13.76 o -22 4 2 82.99 54.53 16.66 o -20 4 2 211.74 133.13 36.05 o -18 4 2 846.00 631.35 101.62 o -16 4 2 37.08 -6.55 14.42 o -14 4 2 72.20 49.38 21.52 o -12 4 2 1708.87 1774.68 57.25 o -10 4 2 76.53 100.22 59.86 o -8 4 2 0.04 8.39 58.70 o -6 4 2 837.67 694.27 88.80 o -4 4 2 678.72 788.93 77.65 o -2 4 2 1409.67 1472.45 105.95 o 0 4 2 93.51 164.83 31.91 o 2 4 2 1024.07 1022.05 93.04 o 4 4 2 1371.88 1465.05 113.43 o 6 4 2 25.98 23.22 22.58 o 8 4 2 119.22 112.36 41.61 o 10 4 2 299.03 295.00 30.00 o 12 4 2 641.53 597.88 34.30 o 14 4 2 1073.44 1145.85 57.01 o 16 4 2 427.86 452.96 38.28 o 18 4 2 13.11 9.64 13.60 o 20 4 2 730.21 649.78 143.26 o 22 4 2 108.52 51.42 27.73 o -21 5 2 10.96 16.90 7.35 o -19 5 2 5.58 20.92 10.20 o -17 5 2 158.97 84.98 28.24 o -15 5 2 311.66 256.67 37.71 o -13 5 2 174.40 98.23 20.55 o -11 5 2 1.14 5.93 10.82 o -9 5 2 313.13 178.68 38.42 o -7 5 2 321.46 259.17 51.36 o -5 5 2 4018.12 4193.59 223.00 o -3 5 2 247.86 259.11 54.16 o -1 5 2 2583.28 2618.49 166.56 o 1 5 2 718.93 809.23 94.93 o 3 5 2 316.01 334.17 29.47 o 5 5 2 1133.87 1070.85 62.91 o 7 5 2 1073.57 1172.09 52.99 o 9 5 2 0.16 5.36 17.43 o 11 5 2 25.89 59.83 18.79 o 13 5 2 822.88 941.11 44.35 o 15 5 2 121.73 98.22 20.66 o 17 5 2 0.11 6.79 11.01 o 19 5 2 55.35 55.26 17.35 o 21 5 2 80.57 12.29 9.00 o -18 6 2 62.73 25.26 16.27 o -16 6 2 278.80 186.23 50.80 o -14 6 2 9.00 1.51 13.43 o -12 6 2 278.82 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