#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:30:03 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199268 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546674.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_1546674 _cell_angle_alpha 90.000 _cell_angle_beta 101.859 _cell_angle_gamma 90.000 _cell_length_a 29.2234 _cell_length_b 8.3076 _cell_length_c 31.0407 _exptl_crystal_F_000 3136.00 _reflns_d_resolution_high 0.8139 _cod_data_source_file sj4123Isup3.hkl _cod_data_source_block I _shelx_title ' ouzidan-aj-5_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 673.53 _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 4 0 0 23733.70 24576.84 200.26 o 6 0 0 812.86 550.68 24.56 o 8 0 0 3185.52 3442.43 207.05 o 10 0 0 367.25 554.07 113.92 o 12 0 0 919.64 1131.70 42.47 o 14 0 0 6939.85 6947.92 218.93 o 16 0 0 6792.59 6846.94 240.14 o 18 0 0 3041.50 3127.75 175.23 o 20 0 0 5726.92 5226.64 243.11 o 22 0 0 502.22 468.81 73.19 o 24 0 0 21.70 11.33 6.99 o 26 0 0 2180.88 2084.48 183.92 o 28 0 0 5738.74 5286.68 183.50 o 30 0 0 28.03 56.85 22.06 o 32 0 0 935.30 1049.65 55.16 o 34 0 0 2656.23 3552.87 86.98 o 1 1 0 1207.02 1465.91 20.77 o 3 1 0 125.66 141.36 8.01 o 5 1 0 5303.11 4597.81 44.09 o 7 1 0 0.35 26.90 6.17 o 9 1 0 10747.42 11211.71 153.90 o 11 1 0 222.82 280.18 21.72 o 13 1 0 11837.15 14152.83 154.43 o 15 1 0 1700.09 1935.60 109.52 o 17 1 0 32.86 62.91 26.09 o 19 1 0 128.70 139.59 44.97 o 21 1 0 0.48 -17.82 30.12 o 23 1 0 1910.70 1727.24 39.25 o 25 1 0 364.97 379.21 37.17 o 27 1 0 1203.14 1124.62 29.92 o 29 1 0 696.57 664.71 27.00 o 31 1 0 228.50 280.76 18.02 o 33 1 0 316.54 480.90 26.38 o 0 2 0 51770.29 49326.14 256.26 o 2 2 0 83725.48 83361.54 760.72 o 4 2 0 133781.83 137084.12 1956.33 o 6 2 0 9050.71 8842.74 72.09 o 8 2 0 34943.64 37441.31 306.52 o 10 2 0 6095.15 6789.99 264.32 o 12 2 0 1019.32 1298.05 58.75 o 14 2 0 2753.89 2988.81 95.64 o 16 2 0 120.67 146.98 25.64 o 18 2 0 1693.85 1563.03 135.77 o 20 2 0 2187.20 2025.49 156.56 o 22 2 0 889.91 841.35 28.97 o 24 2 0 14002.85 13056.93 254.57 o 26 2 0 5.29 23.59 9.55 o 28 2 0 106.76 77.18 9.10 o 30 2 0 91.34 131.23 17.01 o 32 2 0 42.62 51.01 12.23 o 34 2 0 35.17 103.95 19.94 o 1 3 0 28922.73 25802.97 162.87 o 3 3 0 1221.43 1041.08 29.88 o 5 3 0 45.21 40.29 12.50 o 7 3 0 5418.50 5252.88 130.25 o 9 3 0 196.30 267.85 27.42 o 11 3 0 1471.66 1520.23 73.40 o 13 3 0 102.15 118.66 23.35 o 15 3 0 2226.22 1746.33 84.61 o 17 3 0 171.31 160.18 29.87 o 19 3 0 11282.78 9894.89 95.87 o 21 3 0 1156.36 957.16 26.09 o 23 3 0 2237.95 1908.77 44.34 o 25 3 0 2394.72 2109.99 57.10 o 27 3 0 13.34 -0.99 10.80 o 29 3 0 280.30 238.13 20.42 o 31 3 0 106.00 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0 1054.27 960.56 89.52 o 6 6 0 237.93 236.83 22.77 o 8 6 0 33.65 18.37 7.74 o 10 6 0 784.50 730.66 32.98 o 12 6 0 112.05 143.23 14.52 o 14 6 0 328.44 459.56 53.25 o 16 6 0 565.98 679.69 52.19 o 18 6 0 989.36 1087.84 61.94 o 20 6 0 2.35 -1.47 27.79 o 22 6 0 31.91 17.89 13.34 o 24 6 0 283.78 304.60 22.34 o 26 6 0 22.33 -10.40 10.40 o 1 7 0 97.50 84.77 10.86 o 3 7 0 524.87 470.64 20.22 o 5 7 0 342.38 307.73 17.36 o 7 7 0 3097.82 3388.12 70.80 o 9 7 0 1326.30 1406.62 51.87 o 11 7 0 69.52 179.19 23.78 o 13 7 0 1.83 -4.15 14.20 o 15 7 0 84.94 55.38 42.85 o 17 7 0 295.72 182.01 30.97 o 19 7 0 1191.90 1081.30 40.49 o 21 7 0 63.95 63.16 14.19 o 23 7 0 1.62 8.20 9.36 o 25 7 0 127.70 23.76 12.73 o 0 8 0 9.27 12.65 13.11 o 2 8 0 45.02 56.31 12.85 o 4 8 0 40.05 42.44 12.81 o 6 8 0 964.47 1050.28 35.55 o 8 8 0 33.05 63.07 27.37 o 10 8 0 328.26 347.29 27.48 o 12 8 0 61.87 66.91 27.15 o 14 8 0 29.48 8.34 13.79 o 16 8 0 31.36 28.00 19.52 o 18 8 0 539.80 484.86 59.19 o 20 8 0 19.27 27.15 10.61 o 1 9 0 106.07 132.80 27.15 o 3 9 0 0.42 52.97 28.64 o 5 9 0 1175.76 1386.24 109.89 o 7 9 0 1434.77 1600.78 124.52 o 9 9 0 168.61 180.13 19.31 o 11 9 0 19.99 -19.09 19.09 o 13 9 0 32.82 11.46 14.43 o 15 9 0 108.04 89.79 11.52 o 0 10 0 53.68 70.43 15.27 o 2 10 0 51.69 52.36 10.19 o 4 10 0 7.98 5.41 7.65 o 6 10 0 5.46 2.97 10.61 o -34 1 1 5.77 61.13 13.19 o -32 1 1 63.40 80.26 15.52 o -30 1 1 57.71 88.34 13.02 o -28 1 1 2006.78 1908.22 36.98 o -26 1 1 3.98 32.03 9.02 o -24 1 1 8646.63 7790.84 147.08 o -22 1 1 586.67 546.71 27.92 o -20 1 1 21.23 17.82 27.15 o -18 1 1 15.98 50.11 23.69 o -16 1 1 2412.52 2742.57 106.34 o -14 1 1 17.37 120.14 18.27 o -12 1 1 2221.70 1846.91 53.42 o -10 1 1 14183.72 11334.18 122.11 o -8 1 1 6045.73 6371.89 66.41 o -6 1 1 12937.54 11175.80 129.28 o -4 1 1 38596.15 39347.05 168.74 o -2 1 1 13464.74 13249.90 378.33 o 0 1 1 8927.59 8458.48 42.75 o 2 1 1 50.54 110.10 10.40 o 6 1 1 10115.81 10985.07 72.94 o 8 1 1 1672.86 990.46 30.46 o 10 1 1 15282.96 16748.74 145.63 o 12 1 1 3642.06 4965.24 86.54 o 14 1 1 4622.54 4674.01 92.52 o 16 1 1 11.85 54.68 20.97 o 18 1 1 4645.97 4621.62 151.35 o 20 1 1 128.73 134.07 46.67 o 22 1 1 242.16 185.97 10.73 o 24 1 1 778.24 803.05 24.90 o 26 1 1 1297.27 1155.01 26.45 o 28 1 1 1438.43 1454.22 56.05 o 30 1 1 446.55 458.98 22.86 o 32 1 1 668.65 943.07 36.43 o 34 1 1 706.20 991.53 47.94 o -33 2 1 941.16 1165.91 53.46 o -31 2 1 352.58 401.89 24.22 o -29 2 1 165.76 214.34 20.05 o -27 2 1 137.76 136.61 19.70 o -25 2 1 188.56 204.30 14.40 o -23 2 1 820.66 797.19 27.46 o -21 2 1 275.86 234.80 11.99 o -19 2 1 285.80 213.83 53.88 o -17 2 1 17.80 -3.20 16.31 o -15 2 1 669.39 649.03 47.64 o -13 2 1 757.83 688.49 45.07 o -11 2 1 18620.73 17359.14 357.45 o -9 2 1 24722.56 26444.84 499.58 o -7 2 1 34593.89 36696.78 304.50 o -5 2 1 453646.59 422900.72 1192.63 o -3 2 1 221277.25 216252.92 394.43 o 1 2 1 77283.80 79287.07 1171.42 o 3 2 1 19013.38 19915.82 344.30 o 5 2 1 11711.08 12399.42 69.22 o 7 2 1 24670.96 24777.57 171.59 o 9 2 1 1229.62 824.81 27.83 o 11 2 1 776.63 813.08 47.78 o 13 2 1 4214.25 3628.04 100.99 o 15 2 1 3780.45 3921.00 112.99 o 17 2 1 249.09 201.11 50.06 o 19 2 1 2363.88 2066.22 154.01 o 21 2 1 87.69 83.97 8.38 o 23 2 1 588.30 732.97 27.16 o 25 2 1 726.33 569.70 24.53 o 27 2 1 339.66 255.44 35.82 o 29 2 1 2537.13 2529.14 153.59 o 31 2 1 438.40 432.37 38.61 o 33 2 1 645.00 854.06 46.67 o -32 3 1 124.13 149.23 14.78 o -30 3 1 28.84 12.44 11.24 o -28 3 1 417.33 439.49 25.89 o -26 3 1 179.34 139.58 17.63 o -24 3 1 799.62 672.10 31.79 o -22 3 1 3461.51 3014.76 53.87 o -20 3 1 207.47 212.24 13.66 o -18 3 1 108.35 153.52 31.39 o -16 3 1 22.16 34.36 19.30 o -14 3 1 80.68 27.36 20.15 o -12 3 1 3121.34 3488.21 106.12 o -10 3 1 39.43 79.72 14.45 o -8 3 1 226.24 198.56 23.54 o -6 3 1 2141.76 2280.03 68.94 o -4 3 1 2082.42 2108.96 86.76 o -2 3 1 125.43 62.36 10.69 o 0 3 1 866.85 701.72 27.65 o 2 3 1 109.86 179.88 13.36 o 4 3 1 2900.51 2566.29 53.87 o 6 3 1 79.47 68.75 16.17 o 8 3 1 7394.80 7183.40 128.79 o 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72.32 116.48 28.51 o 13 4 1 17773.62 17468.00 274.33 o 15 4 1 895.11 971.16 70.82 o 17 4 1 519.00 457.99 26.79 o 19 4 1 6234.58 5455.67 90.96 o 21 4 1 1564.40 1434.81 40.24 o 23 4 1 6.60 19.10 10.64 o 25 4 1 32.57 21.15 11.69 o 27 4 1 10.93 39.54 15.02 o 29 4 1 353.35 425.35 32.88 o 31 4 1 201.60 216.00 19.52 o -28 5 1 282.20 459.46 152.10 o -26 5 1 49.15 33.09 16.55 o -24 5 1 5.44 32.14 25.46 o -22 5 1 48.84 45.44 14.44 o -20 5 1 631.82 534.52 37.12 o -18 5 1 2784.22 2526.22 69.58 o -16 5 1 1992.66 1982.10 56.85 o -14 5 1 4640.53 4753.38 80.23 o -12 5 1 5064.07 4453.79 150.54 o -10 5 1 481.75 516.34 68.31 o -8 5 1 33.90 64.91 30.12 o -6 5 1 667.78 638.70 44.85 o -4 5 1 12931.76 12274.25 277.61 o -2 5 1 14207.68 14247.56 212.85 o 0 5 1 892.84 902.06 45.19 o 2 5 1 859.76 723.79 56.22 o 4 5 1 1038.67 1061.74 59.02 o 6 5 1 1253.94 1045.47 61.16 o 8 5 1 1553.43 1514.24 99.70 o 10 5 1 112.55 105.45 25.35 o 12 5 1 3029.87 2759.09 119.96 o 14 5 1 17343.55 16013.05 147.75 o 16 5 1 1209.05 1089.20 41.38 o 18 5 1 353.56 295.91 40.94 o 20 5 1 1041.06 739.11 29.66 o 22 5 1 228.55 219.40 22.18 o 24 5 1 10.47 17.21 13.46 o 26 5 1 14.70 -33.05 42.00 o 28 5 1 280.85 426.38 102.67 o -27 6 1 2.91 103.11 98.64 o -25 6 1 147.85 140.70 15.59 o -23 6 1 2.20 14.14 12.33 o -21 6 1 452.56 471.54 29.54 o -19 6 1 0.24 15.70 22.49 o -17 6 1 3825.19 4074.31 117.52 o -15 6 1 2245.51 2425.58 92.49 o -13 6 1 126.88 166.54 30.12 o -11 6 1 619.00 694.52 32.85 o -9 6 1 654.19 587.18 28.05 o -7 6 1 2347.90 2368.05 44.86 o -5 6 1 414.97 442.94 63.22 o -3 6 1 171.18 203.18 31.90 o -1 6 1 1.78 1.35 18.24 o 1 6 1 26.59 18.74 15.63 o 3 6 1 2679.42 2468.85 141.28 o 5 6 1 973.54 1001.71 92.07 o 7 6 1 266.38 218.45 14.61 o 9 6 1 605.09 620.86 23.91 o 11 6 1 1118.14 1074.31 31.64 o 13 6 1 4730.58 4981.63 87.15 o 15 6 1 477.91 426.18 31.40 o 17 6 1 2765.14 2685.23 96.73 o 19 6 1 245.12 270.69 36.06 o 21 6 1 8.25 11.10 13.58 o 23 6 1 13.12 14.47 12.59 o 25 6 1 209.07 173.33 94.61 o 27 6 1 232.42 299.83 56.22 o -24 7 1 423.06 421.92 20.07 o -22 7 1 661.90 535.40 66.82 o -20 7 1 234.72 223.54 21.41 o -18 7 1 677.90 573.62 45.82 o -16 7 1 3.15 -26.31 26.31 o -14 7 1 39.95 14.33 20.58 o -12 7 1 246.76 303.02 25.48 o -10 7 1 3211.58 3561.51 60.52 o -8 7 1 23.34 65.85 17.40 o -6 7 1 2540.38 2918.28 82.53 o -4 7 1 282.64 269.82 16.22 o -2 7 1 546.91 553.45 23.21 o 0 7 1 121.65 110.71 11.38 o 2 7 1 215.94 247.12 15.37 o 4 7 1 1150.48 1206.71 40.62 o 6 7 1 1189.79 1262.56 31.94 o 8 7 1 45.96 142.19 28.21 o 10 7 1 5659.47 6203.16 94.35 o 12 7 1 2284.63 2772.52 84.01 o 14 7 1 104.29 67.70 23.34 o 18 7 1 338.13 310.14 34.37 o 20 7 1 33.28 21.97 12.75 o 22 7 1 166.47 145.08 16.19 o 24 7 1 0.14 0.42 10.61 o -21 8 1 198.74 208.32 21.64 o -19 8 1 137.46 126.93 15.04 o -17 8 1 125.18 212.99 27.58 o -15 8 1 177.29 121.77 25.88 o -13 8 1 68.17 88.58 52.61 o -11 8 1 681.62 682.73 34.30 o -9 8 1 213.50 264.26 23.91 o -7 8 1 117.56 199.55 18.82 o -5 8 1 465.46 557.83 27.52 o -3 8 1 65.12 34.69 11.85 o -1 8 1 14.05 4.96 10.93 o 1 8 1 494.81 611.58 33.25 o 3 8 1 39.64 30.12 15.60 o 5 8 1 78.84 104.33 27.79 o 7 8 1 2202.36 2695.38 65.70 o 9 8 1 359.05 368.89 28.42 o 11 8 1 0.07 11.00 25.67 o 13 8 1 208.63 280.32 75.73 o 15 8 1 141.08 114.50 60.03 o 17 8 1 228.71 142.56 27.15 o 19 8 1 0.21 7.17 9.29 o 21 8 1 225.93 208.32 20.79 o -16 9 1 0.41 -9.76 11.88 o -14 9 1 1.70 -16.12 16.12 o -12 9 1 6.36 -17.40 17.40 o -10 9 1 70.18 37.34 19.52 o -8 9 1 362.20 392.03 34.37 o -6 9 1 13.37 36.51 16.60 o -4 9 1 46.53 45.32 16.17 o -2 9 1 86.82 150.62 26.31 o 0 9 1 107.13 110.74 25.88 o 2 9 1 813.45 980.92 57.70 o 4 9 1 419.97 605.53 47.73 o 6 9 1 194.55 387.35 26.84 o 8 9 1 591.50 760.04 56.00 o 10 9 1 14.23 2.97 21.21 o 12 9 1 2.25 -18.67 18.67 o 14 9 1 48.90 63.64 16.55 o 16 9 1 86.55 84.43 15.27 o -5 10 1 0.52 -2.95 7.78 o -3 10 1 41.53 41.20 9.75 o -1 10 1 2.47 16.09 12.94 o 1 10 1 9.17 36.28 9.54 o 3 10 1 70.15 81.87 11.05 o 5 10 1 141.77 113.28 16.55 o -34 0 2 2005.07 2472.25 74.25 o -32 0 2 1705.00 1858.75 70.43 o -30 0 2 534.97 524.40 41.15 o -28 0 2 55.42 116.52 48.16 o -26 0 2 3075.74 3166.86 225.50 o -24 0 2 626.96 572.84 68.10 o -22 0 2 510.65 527.33 54.31 o -20 0 2 1356.54 1451.87 126.86 o -18 0 2 755.10 578.29 78.49 o -16 0 2 49707.99 49120.37 619.02 o -14 0 2 1625.89 1278.76 95.04 o -12 0 2 155.20 145.33 27.79 o -10 0 2 5604.33 4398.44 135.98 o -8 0 2 7890.33 7571.07 98.07 o -6 0 2 155716.39 149539.59 1248.21 o -4 0 2 9113.48 9725.01 87.40 o -2 0 2 21691.71 22559.47 709.39 o 2 0 2 25301.45 26558.89 84.98 o 4 0 2 212.10 136.66 10.19 o 6 0 2 17679.53 19263.04 134.47 o 8 0 2 16117.85 14361.78 139.45 o 10 0 2 6032.96 6855.35 207.26 o 12 0 2 30.21 106.38 15.45 o 14 0 2 11328.10 10826.63 276.63 o 16 0 2 5406.88 6222.83 229.96 o 18 0 2 8850.59 7735.80 282.57 o 20 0 2 5047.44 5137.54 241.41 o 22 0 2 11299.54 9609.30 233.78 o 24 0 2 2924.23 2723.08 200.05 o 26 0 2 2706.59 2346.40 96.52 o 28 0 2 1042.75 1083.29 42.74 o 30 0 2 1673.56 1686.92 72.55 o 32 0 2 5.22 47.52 22.06 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