#------------------------------------------------------------------------------ #$Date: 2016-05-11 06:34:17 +0300 (Wed, 11 May 2016) $ #$Revision: 182859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/32/1543274.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_1543274 _cell_angle_alpha 90.000 _cell_angle_beta 104.337 _cell_angle_gamma 90.000 _cell_length_a 29.8890 _cell_length_b 4.8479 _cell_length_c 20.0427 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file pk4005Isup2.hkl _cod_data_source_block I _shelx_title ' SIR2004 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 504.95 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 448.46 590.19 15.34 o 8 0 0 86665.29 77772.58 990.74 o 10 0 0 11774.95 11156.57 147.66 o 12 0 0 16222.68 16092.64 172.15 o 14 0 0 16629.41 16450.00 149.08 o 16 0 0 12203.21 12355.37 118.10 o 18 0 0 24843.53 24169.54 267.90 o 20 0 0 290.02 256.38 30.11 o 22 0 0 19.05 11.14 15.38 o 24 0 0 1694.83 1757.73 57.77 o 26 0 0 10393.51 10673.38 158.96 o 28 0 0 4817.14 5116.87 147.44 o 30 0 0 3966.72 4252.29 95.02 o 32 0 0 176.74 193.30 63.82 o 34 0 0 1739.55 1711.43 148.41 o 36 0 0 3308.23 3537.65 339.66 o 1 1 0 214.32 195.09 8.03 o 3 1 0 1113.19 1157.58 28.72 o 5 1 0 117382.80 105167.82 978.10 o 7 1 0 7896.09 8458.91 114.32 o 9 1 0 527.51 452.83 8.23 o 11 1 0 112.66 149.68 7.58 o 13 1 0 1.30 17.46 6.99 o 15 1 0 40.37 45.83 8.28 o 17 1 0 2273.67 2407.13 25.59 o 19 1 0 61.52 79.33 13.23 o 21 1 0 5.10 3.57 16.59 o 23 1 0 4.01 0.00 17.85 o 25 1 0 1134.61 1232.40 31.33 o 27 1 0 565.61 607.88 38.27 o 29 1 0 34.15 19.54 34.54 o 31 1 0 188.42 143.97 26.00 o 33 1 0 101.06 65.82 22.78 o 35 1 0 174.50 130.62 27.43 o 37 1 0 57.94 54.76 43.51 o 0 2 0 21290.53 19818.44 559.47 o 2 2 0 14525.16 13770.38 111.97 o 4 2 0 242.22 237.90 10.11 o 6 2 0 11853.21 11569.43 108.67 o 8 2 0 15238.67 15144.48 236.84 o 10 2 0 21560.40 21945.12 215.58 o 12 2 0 4114.55 3922.06 41.30 o 14 2 0 5618.80 5582.74 51.35 o 16 2 0 8530.04 8102.04 79.36 o 18 2 0 8331.07 8012.84 94.88 o 20 2 0 2004.14 2079.64 28.03 o 22 2 0 207.54 180.68 12.99 o 24 2 0 2856.94 2760.73 38.83 o 26 2 0 4247.23 4277.84 165.76 o 28 2 0 203.21 187.27 54.59 o 30 2 0 176.28 87.44 30.68 o 32 2 0 43.50 85.69 92.35 o 34 2 0 2874.74 3342.30 247.85 o 1 3 0 3186.05 3051.05 41.86 o 3 3 0 2375.04 2269.84 32.35 o 5 3 0 1934.62 1996.21 28.78 o 7 3 0 350.67 321.48 10.69 o 9 3 0 8701.43 8468.08 124.28 o 11 3 0 84.86 69.97 19.00 o 13 3 0 6080.10 6360.48 132.49 o 15 3 0 1475.66 1961.48 176.91 o 17 3 0 20192.73 20351.28 330.32 o 19 3 0 136.06 133.99 55.05 o 21 3 0 933.86 886.70 149.36 o 23 3 0 158.07 100.68 60.71 o 25 3 0 448.24 314.29 253.41 o 27 3 0 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46.85 o 10 6 0 130.77 21.93 58.71 o -37 1 1 65.28 28.04 19.52 o -35 1 1 275.04 270.07 44.76 o -33 1 1 2892.93 2966.40 121.07 o -31 1 1 3283.18 3487.58 75.98 o -29 1 1 1447.88 1449.25 72.47 o -27 1 1 582.12 592.28 50.58 o -25 1 1 8734.71 9108.19 86.11 o -23 1 1 12670.43 13122.24 118.60 o -21 1 1 10623.52 10732.54 93.30 o -19 1 1 941.07 1086.86 28.04 o -17 1 1 6406.19 6272.79 54.60 o -15 1 1 28892.66 28556.23 240.39 o -13 1 1 4813.62 3842.75 39.21 o -11 1 1 1988.96 2029.11 28.78 o -9 1 1 3029.44 3019.90 28.84 o -7 1 1 254976.66 215345.92 3844.15 o -5 1 1 1605.60 1112.53 18.07 o -3 1 1 852.91 998.17 9.68 o -1 1 1 174.17 213.05 7.65 o 1 1 1 47829.61 41546.48 426.48 o 3 1 1 50461.87 42388.87 2078.13 o 5 1 1 25780.43 23476.28 207.21 o 7 1 1 2565.09 2729.20 48.93 o 9 1 1 4384.92 3648.25 31.93 o 11 1 1 24987.18 23814.13 156.26 o 13 1 1 10201.28 9540.79 65.39 o 15 1 1 3028.83 3132.38 36.71 o 17 1 1 1539.49 1554.48 27.37 o 19 1 1 16049.48 16167.40 138.03 o 21 1 1 6185.34 5883.29 66.78 o 23 1 1 5074.44 5171.56 85.71 o 25 1 1 95.24 95.76 19.33 o 27 1 1 6937.41 6963.05 112.40 o 29 1 1 4929.43 4943.33 151.26 o 31 1 1 2620.60 2543.71 144.88 o 33 1 1 165.85 131.04 21.16 o 35 1 1 541.38 488.82 61.57 o -36 2 1 55.93 -17.52 122.22 o -34 2 1 401.65 431.85 79.75 o -32 2 1 132.12 75.92 55.09 o -30 2 1 305.34 313.87 38.43 o -28 2 1 33.11 59.50 12.20 o -26 2 1 138.64 3.35 36.11 o -24 2 1 8064.14 8082.55 212.01 o -22 2 1 40.18 35.15 15.11 o -20 2 1 1468.28 1558.65 26.44 o -18 2 1 1067.10 1091.23 55.99 o -16 2 1 5375.35 5446.29 47.39 o -14 2 1 451.29 527.59 39.04 o -12 2 1 22767.62 24675.54 196.39 o -10 2 1 1497.81 1728.01 26.24 o -8 2 1 1626.74 1514.96 20.91 o -6 2 1 404.85 323.19 9.18 o -4 2 1 8223.53 7955.26 53.38 o -2 2 1 671.81 764.84 16.48 o 0 2 1 759.49 854.48 16.65 o 2 2 1 7430.56 7310.99 117.71 o 4 2 1 647.13 495.84 9.41 o 6 2 1 7936.21 8812.42 96.23 o 8 2 1 71.23 85.91 5.11 o 10 2 1 14506.82 14472.74 189.92 o 12 2 1 1829.73 1715.63 59.60 o 14 2 1 2970.51 2828.53 79.44 o 16 2 1 115.66 138.85 38.44 o 18 2 1 374.44 412.10 51.02 o 20 2 1 1889.93 1922.10 100.71 o 22 2 1 1717.16 1538.62 55.00 o 24 2 1 31.39 26.23 11.45 o 26 2 1 40.53 26.70 13.16 o 28 2 1 109.02 40.26 11.16 o 30 2 1 639.86 400.08 214.07 o 32 2 1 46.87 89.52 57.54 o 34 2 1 73.94 47.17 57.04 o -33 3 1 1299.15 1476.79 128.56 o -31 3 1 1544.56 1671.25 161.57 o -29 3 1 76.90 20.30 66.06 o -27 3 1 80.45 116.10 81.01 o -25 3 1 1145.89 1127.25 139.65 o -23 3 1 3997.72 4365.40 146.02 o -21 3 1 1470.66 1461.95 96.06 o -19 3 1 2395.56 2456.45 106.02 o -17 3 1 10611.71 11646.59 223.22 o -15 3 1 24206.25 24859.46 281.59 o -13 3 1 4627.48 4639.15 74.15 o -11 3 1 2959.46 3060.44 72.03 o -9 3 1 3610.42 3769.03 51.74 o -7 3 1 11795.36 11632.10 109.72 o -5 3 1 10678.88 10457.53 80.88 o -3 3 1 915.04 818.84 20.58 o -1 3 1 2209.90 1980.34 31.39 o 1 3 1 12200.51 12326.72 105.71 o 3 3 1 11072.76 10694.56 103.53 o 5 3 1 848.13 790.40 25.12 o 7 3 1 23.24 30.04 6.58 o 9 3 1 3339.32 3351.19 54.85 o 11 3 1 4195.24 3943.23 117.75 o 13 3 1 2754.33 2744.86 110.97 o 15 3 1 2676.73 2749.45 99.88 o 17 3 1 14.11 34.36 42.24 o 19 3 1 1215.30 1197.85 85.47 o 21 3 1 2891.59 3040.19 124.07 o 23 3 1 2557.92 2644.32 135.47 o 25 3 1 29.77 71.09 71.39 o 27 3 1 1180.93 1437.84 112.52 o 29 3 1 1845.60 2069.51 133.20 o 31 3 1 788.36 607.82 387.50 o -28 4 1 106.13 89.61 113.71 o -26 4 1 68.52 114.68 81.50 o -24 4 1 1602.77 1567.15 184.91 o -22 4 1 255.30 286.93 81.29 o -20 4 1 1.03 -61.71 61.71 o -18 4 1 22.15 3.30 40.76 o -16 4 1 775.41 727.07 129.18 o -14 4 1 4759.93 4775.63 127.66 o -12 4 1 12.65 33.58 8.95 o -10 4 1 3808.33 3838.19 62.81 o -8 4 1 105.79 129.21 26.02 o -6 4 1 6596.75 6731.31 83.62 o -4 4 1 3590.75 3739.58 47.47 o -2 4 1 52.70 67.02 13.52 o 0 4 1 1134.27 1090.23 29.89 o 2 4 1 4726.41 4894.55 64.40 o 4 4 1 293.12 341.27 16.60 o 6 4 1 912.79 924.27 20.67 o 8 4 1 688.45 703.71 19.21 o 10 4 1 6859.02 7148.48 70.45 o 12 4 1 407.47 410.28 63.34 o 14 4 1 139.63 89.12 52.20 o 16 4 1 15.04 -8.09 52.88 o 18 4 1 614.24 693.70 94.13 o 20 4 1 2038.58 2126.13 129.75 o 22 4 1 2885.72 3294.25 190.12 o 24 4 1 4.53 2.31 49.69 o 26 4 1 423.70 578.55 108.40 o 28 4 1 27.74 13.29 111.65 o -23 5 1 688.36 619.87 166.12 o -21 5 1 13.62 -1.43 70.86 o -19 5 1 101.80 36.82 73.60 o -17 5 1 433.71 452.93 87.98 o -15 5 1 640.32 666.63 88.34 o -13 5 1 220.97 110.43 108.31 o -11 5 1 341.71 231.29 30.18 o -9 5 1 453.16 375.94 31.14 o -7 5 1 617.82 543.51 21.32 o -5 5 1 1460.81 1381.04 34.58 o -3 5 1 191.00 191.74 19.41 o -1 5 1 590.37 625.30 27.72 o 1 5 1 2118.65 2075.28 44.78 o 3 5 1 417.21 383.17 29.35 o 5 5 1 2164.17 2136.36 36.03 o 7 5 1 835.94 785.93 35.16 o 9 5 1 968.62 829.09 44.94 o 11 5 1 1116.87 910.83 287.33 o 13 5 1 7.86 -38.08 42.17 o 15 5 1 98.36 82.72 51.25 o 17 5 1 506.96 545.97 77.11 o 19 5 1 725.30 686.20 99.38 o 21 5 1 244.76 223.52 90.33 o -10 6 1 1.94 -1.92 46.03 o -8 6 1 517.58 211.79 210.92 o -6 6 1 21.56 25.81 47.53 o -4 6 1 964.88 965.05 35.28 o -2 6 1 739.97 669.14 32.25 o 0 6 1 2247.20 2078.70 40.34 o 2 6 1 469.13 487.00 31.34 o 4 6 1 932.34 944.01 48.19 o 8 6 1 4.56 29.42 41.09 o 10 6 1 386.85 187.98 130.72 o -38 0 2 2139.86 1953.31 353.90 o -36 0 2 2168.46 2181.59 169.47 o -34 0 2 1252.63 1221.77 104.57 o -32 0 2 826.38 828.09 64.27 o -30 0 2 7279.95 7489.93 108.14 o -28 0 2 12963.59 13520.00 162.66 o -26 0 2 749.07 698.79 41.05 o -24 0 2 3031.46 3159.97 58.36 o -22 0 2 17577.70 17551.02 462.66 o -20 0 2 10497.17 9856.53 510.81 o -18 0 2 12175.44 11883.28 244.29 o -16 0 2 2002.98 1949.40 53.22 o -14 0 2 19554.50 19665.75 414.05 o -12 0 2 58769.48 57413.67 902.86 o -10 0 2 22769.12 22306.41 237.87 o -8 0 2 4016.56 4726.10 63.66 o -6 0 2 13713.22 13808.72 167.25 o -4 0 2 46551.38 42967.11 695.58 o 4 0 2 21334.51 19560.99 223.49 o 6 0 2 55109.83 48812.04 542.02 o 8 0 2 50932.28 47105.07 435.10 o 10 0 2 70.64 106.52 14.31 o 12 0 2 9910.47 9249.39 104.44 o 14 0 2 10373.76 8397.62 99.22 o 16 0 2 26690.08 26494.90 308.80 o 18 0 2 26134.32 29045.40 369.51 o 20 0 2 15507.84 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1229.39 1207.41 21.94 o 13 1 2 68.61 106.28 156.91 o 15 1 2 1554.87 1538.61 24.30 o 17 1 2 383.61 373.60 14.73 o 19 1 2 90.79 163.64 17.11 o 21 1 2 1648.94 1672.84 29.90 o 23 1 2 6075.49 6505.89 123.48 o 25 1 2 6.10 -8.47 23.09 o 27 1 2 1195.48 1214.06 63.30 o 29 1 2 406.52 393.85 38.43 o 31 1 2 448.85 349.26 23.61 o 33 1 2 41.74 15.54 14.55 o 35 1 2 0.75 0.44 27.41 o -36 2 2 314.77 347.98 79.32 o -34 2 2 26.46 72.50 73.67 o -32 2 2 1663.07 1771.07 137.52 o -30 2 2 6148.31 5923.86 217.49 o -28 2 2 1017.81 831.02 431.42 o -26 2 2 994.01 963.14 24.84 o -24 2 2 6233.88 6347.29 155.96 o -22 2 2 26515.90 27194.48 209.42 o -20 2 2 243.13 243.69 16.14 o -18 2 2 4363.29 4528.91 46.31 o -16 2 2 11.88 22.19 9.72 o -14 2 2 45698.05 46735.39 349.39 o -12 2 2 365.67 239.20 9.42 o -10 2 2 418.80 268.12 11.46 o -8 2 2 5253.41 5768.72 45.60 o -6 2 2 11464.00 11742.47 83.83 o -4 2 2 24429.24 23898.88 161.79 o -2 2 2 22382.73 21236.45 144.03 o 0 2 2 3829.19 3768.41 47.10 o 2 2 2 1348.83 1257.78 17.43 o 4 2 2 25997.88 24947.37 187.97 o 6 2 2 31383.79 29663.56 559.77 o 8 2 2 17190.44 17297.69 214.68 o 10 2 2 48.32 16.73 39.69 o 12 2 2 11293.99 10884.00 157.85 o 14 2 2 14994.00 14693.38 208.95 o 16 2 2 8198.45 8463.78 148.23 o 18 2 2 26.26 3.31 52.02 o 20 2 2 3502.73 3508.11 135.05 o 22 2 2 8997.72 9072.50 216.65 o 24 2 2 5185.01 5262.94 165.12 o 26 2 2 972.42 1116.61 83.42 o 28 2 2 52.37 29.44 6.40 o 30 2 2 2667.36 2804.45 123.27 o 32 2 2 2302.10 2573.69 224.20 o 34 2 2 439.99 526.53 85.25 o -33 3 2 107.83 135.20 96.54 o -31 3 2 1080.64 715.59 414.57 o -29 3 2 347.96 474.83 130.00 o -27 3 2 1082.64 934.27 206.16 o -25 3 2 768.32 916.58 136.83 o -23 3 2 72.93 110.84 84.10 o -21 3 2 3593.11 3872.98 312.47 o -19 3 2 627.65 669.83 59.42 o -17 3 2 4812.03 4796.06 56.10 o -15 3 2 1555.02 1603.24 251.13 o -13 3 2 5441.91 5600.41 106.81 o -11 3 2 9170.44 9730.66 86.66 o -9 3 2 555.43 572.55 16.69 o -7 3 2 55.72 51.24 9.22 o -5 3 2 2535.18 2584.13 35.26 o -3 3 2 2828.30 2645.76 33.63 o -1 3 2 4039.17 3930.66 45.62 o 1 3 2 1863.80 2146.21 31.30 o 3 3 2 2241.02 2235.53 26.46 o 5 3 2 9955.83 9960.21 137.44 o 7 3 2 1224.38 1184.49 28.64 o 9 3 2 14.95 20.49 6.60 o 11 3 2 2124.00 2082.92 77.12 o 13 3 2 1507.66 1571.29 77.90 o 15 3 2 3862.82 3720.65 115.55 o 17 3 2 309.93 272.26 60.40 o 19 3 2 190.84 254.55 61.82 o 21 3 2 114.12 89.00 67.63 o 23 3 2 1569.38 1657.13 110.41 o 25 3 2 1544.53 1497.97 179.89 o 27 3 2 82.11 105.64 67.14 o 29 3 2 173.36 133.39 90.90 o 31 3 2 14.93 56.49 66.80 o -28 4 2 788.19 751.59 170.12 o -26 4 2 4.84 -13.08 58.69 o -24 4 2 324.51 264.74 123.14 o -22 4 2 98.83 118.91 99.00 o -20 4 2 4683.79 4953.60 380.03 o -18 4 2 21.57 13.47 63.07 o -16 4 2 517.77 449.80 29.71 o -14 4 2 3261.03 3208.94 72.99 o -12 4 2 2590.57 2581.24 35.30 o -10 4 2 47.62 30.35 17.87 o -8 4 2 600.67 667.66 30.44 o -6 4 2 807.33 738.87 24.38 o -4 4 2 2745.79 2780.50 41.05 o -2 4 2 3135.40 3051.39 43.75 o 0 4 2 184.10 216.55 19.70 o 2 4 2 432.62 467.55 18.61 o 4 4 2 2006.02 1959.55 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