#------------------------------------------------------------------------------ #$Date: 2016-04-28 05:14:46 +0300 (Thu, 28 Apr 2016) $ #$Revision: 182306 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/31/1543166.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_1543166 _cell_angle_alpha 90.000 _cell_angle_beta 101.733 _cell_angle_gamma 90.000 _cell_length_a 9.7478 _cell_length_b 25.2229 _cell_length_c 8.6354 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file hg4005Isup3.hkl _cod_data_source_block I _shelx_title ' SIR92 run in space group P 21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.07 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 0 270.10 289.64 13.10 o 3 0 0 939.39 861.32 32.12 o 4 0 0 71.14 82.24 6.48 o 5 0 0 17.33 5.50 5.60 o 6 0 0 700.81 779.87 30.37 o 7 0 0 5511.71 5763.02 392.94 o 8 0 0 1.56 -0.90 7.67 o 9 0 0 29.49 28.86 8.77 o 10 0 0 0.40 -9.79 30.99 o 11 0 0 522.01 613.22 73.07 o 2 1 0 5560.41 5199.00 127.76 o 3 1 0 1037.72 894.14 27.69 o 4 1 0 348.99 289.11 10.71 o 5 1 0 234.38 248.24 9.45 o 6 1 0 0.25 1.72 4.36 o 7 1 0 304.44 270.65 10.31 o 8 1 0 327.30 320.78 12.95 o 9 1 0 532.66 477.50 18.41 o 10 1 0 64.28 70.39 24.29 o 11 1 0 12.58 12.30 22.14 o 2 2 0 2548.52 2496.68 69.11 o 3 2 0 4962.66 4945.99 141.75 o 4 2 0 80.00 84.04 5.18 o 5 2 0 1561.40 1627.39 51.46 o 6 2 0 13.83 21.29 4.47 o 7 2 0 24.35 25.18 5.18 o 8 2 0 1.37 -1.51 9.35 o 9 2 0 213.62 222.09 11.05 o 10 2 0 106.55 142.37 19.92 o 11 2 0 66.40 31.76 21.79 o 1 3 0 4207.51 2010.73 2336.41 o 2 3 0 1467.96 1445.55 43.40 o 3 3 0 704.51 586.25 18.18 o 4 3 0 85.45 125.98 6.21 o 5 3 0 518.45 491.26 16.49 o 6 3 0 877.28 901.19 29.00 o 7 3 0 353.47 361.11 13.28 o 8 3 0 79.06 84.60 7.00 o 9 3 0 6.74 19.78 6.86 o 10 3 0 53.87 48.65 19.46 o 11 3 0 10.96 10.71 25.94 o 0 4 0 1267.54 708.97 356.20 o 1 4 0 4359.70 3956.04 358.83 o 2 4 0 3787.05 3666.85 102.36 o 3 4 0 2370.17 2373.30 70.91 o 4 4 0 233.93 247.66 11.77 o 5 4 0 250.85 208.33 10.47 o 6 4 0 102.34 98.60 6.18 o 7 4 0 406.99 435.71 15.87 o 8 4 0 3.21 -4.60 8.55 o 9 4 0 1.83 7.76 8.49 o 10 4 0 193.29 215.88 34.74 o 11 4 0 0.06 16.41 67.77 o 1 5 0 51.22 47.40 4.16 o 2 5 0 4591.78 4595.65 129.27 o 3 5 0 2700.28 2656.49 79.84 o 4 5 0 134.67 130.35 8.30 o 5 5 0 1034.99 963.95 30.80 o 6 5 0 10.34 3.74 5.40 o 7 5 0 1199.63 1179.65 39.36 o 8 5 0 364.80 397.56 15.31 o 9 5 0 558.78 544.30 20.99 o 10 5 0 44.00 48.63 18.68 o 11 5 0 13.03 -15.66 40.04 o 0 6 0 6908.87 6962.28 199.75 o 1 6 0 36.63 37.21 4.72 o 2 6 0 100.50 111.45 6.26 o 3 6 0 27.92 38.95 4.71 o 4 6 0 1372.42 1411.01 43.60 o 5 6 0 91.37 114.39 6.23 o 6 6 0 128.17 144.76 8.09 o 7 6 0 422.65 439.28 16.52 o 8 6 0 59.21 69.31 7.17 o 9 6 0 0.16 0.26 18.93 o 10 6 0 11.19 28.86 21.41 o 11 6 0 0.55 -19.48 151.85 o 1 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4058.92 4147.70 176.52 o 3 10 0 27.37 41.12 6.15 o 4 10 0 113.40 151.21 7.69 o 5 10 0 35.36 32.86 8.69 o 6 10 0 61.95 59.27 7.28 o 7 10 0 2.55 -3.98 15.96 o 8 10 0 9.66 10.62 7.79 o 9 10 0 201.37 215.66 58.68 o 10 10 0 1.18 -6.58 33.25 o 11 10 0 115.48 58.95 45.25 o 1 11 0 133.94 128.59 9.01 o 2 11 0 105.74 131.75 10.57 o 3 11 0 81.91 127.17 8.48 o 4 11 0 1177.52 1163.76 38.09 o 5 11 0 95.83 93.03 7.21 o 6 11 0 11.41 17.98 7.22 o 7 11 0 359.00 395.56 45.40 o 8 11 0 19.01 15.57 10.26 o 9 11 0 171.54 194.28 24.42 o 10 11 0 10.24 28.71 34.00 o 11 11 0 42.45 -1.35 46.65 o 0 12 0 160.86 129.49 16.95 o 1 12 0 53.27 61.40 8.83 o 2 12 0 3975.08 3726.89 257.06 o 3 12 0 695.94 766.39 58.39 o 4 12 0 1208.51 1103.56 37.20 o 5 12 0 300.66 306.48 22.08 o 6 12 0 168.12 171.73 10.33 o 7 12 0 1.25 -7.42 12.78 o 8 12 0 18.02 21.44 12.08 o 9 12 0 96.59 92.84 24.86 o 10 12 0 72.81 51.91 24.22 o 11 12 0 122.83 262.91 61.73 o 1 13 0 75.81 90.09 9.77 o 2 13 0 170.16 175.55 12.19 o 3 13 0 862.57 896.14 52.92 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75.68 36.42 o 8 16 0 77.93 96.78 20.57 o 9 16 0 105.59 102.15 29.68 o 10 16 0 115.18 143.27 37.15 o 1 17 0 62.67 97.75 12.96 o 2 17 0 57.47 61.18 14.84 o 3 17 0 419.65 407.45 56.80 o 4 17 0 395.86 420.85 30.50 o 5 17 0 6.21 12.43 10.25 o 6 17 0 35.10 45.36 12.65 o 7 17 0 67.75 71.76 13.66 o 8 17 0 24.60 2.67 48.29 o 9 17 0 30.22 49.66 53.48 o 10 17 0 59.86 81.72 33.66 o 0 18 0 509.76 593.24 64.78 o 1 18 0 198.97 194.26 44.70 o 2 18 0 128.26 124.33 43.03 o 3 18 0 49.37 58.19 24.05 o 4 18 0 0.12 -11.57 18.35 o 5 18 0 11.99 29.64 14.81 o 6 18 0 77.68 98.74 13.61 o 7 18 0 3.49 -1.53 41.49 o 8 18 0 11.25 6.28 18.67 o 9 18 0 24.89 16.21 28.97 o 1 19 0 0.01 13.16 13.19 o 2 19 0 172.44 154.58 21.23 o 3 19 0 61.92 69.06 12.60 o 4 19 0 83.67 111.02 43.23 o 5 19 0 454.81 428.36 52.56 o 6 19 0 240.66 237.97 42.20 o 7 19 0 184.01 212.72 23.01 o 8 19 0 38.94 84.00 21.57 o 9 19 0 52.59 67.27 41.54 o 0 20 0 526.47 591.85 38.17 o 1 20 0 200.82 237.10 23.80 o 2 20 0 951.86 993.86 103.99 o 3 20 0 96.14 88.07 19.61 o 4 20 0 8.45 10.04 15.73 o 5 20 0 1020.16 1001.39 58.45 o 6 20 0 64.35 96.95 21.25 o 7 20 0 24.68 13.42 38.80 o 8 20 0 2.51 -7.89 32.43 o 9 20 0 52.95 89.66 59.10 o 1 21 0 121.78 152.95 43.60 o 2 21 0 708.56 605.42 150.37 o 3 21 0 0.31 -12.37 16.45 o 4 21 0 484.05 485.99 54.08 o 5 21 0 212.66 188.63 30.60 o 6 21 0 19.40 5.98 14.53 o 7 21 0 69.58 48.37 48.11 o 8 21 0 5.85 27.12 26.69 o 0 22 0 2875.64 2801.62 336.23 o 1 22 0 0.32 -3.42 31.44 o 2 22 0 7.19 -5.33 34.65 o 3 22 0 269.06 267.04 48.53 o 4 22 0 1.50 -4.84 21.95 o 5 22 0 214.18 216.80 48.05 o 6 22 0 119.61 109.45 53.58 o 7 22 0 45.19 43.57 54.48 o 8 22 0 5.01 62.97 91.12 o 1 23 0 575.94 525.35 100.60 o 2 23 0 0.30 14.92 16.19 o 3 23 0 0.39 9.44 19.29 o 4 23 0 91.59 101.31 19.57 o 5 23 0 3.36 -16.35 29.27 o 6 23 0 13.97 31.31 24.39 o 7 23 0 31.95 111.74 37.47 o 8 23 0 28.75 30.77 55.88 o 0 24 0 1022.25 1001.32 105.40 o 1 24 0 8.83 2.02 22.32 o 2 24 0 188.31 186.56 28.67 o 3 24 0 0.00 -13.29 26.41 o 4 24 0 647.82 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23.12 o 3 30 0 10.99 37.21 33.36 o 1 31 0 2.44 -7.12 33.38 o 2 31 0 53.38 37.42 26.79 o -12 1 1 31.06 13.81 29.87 o -11 1 1 181.21 256.46 57.11 o -10 1 1 786.40 872.80 43.09 o -9 1 1 34.84 24.84 9.02 o -8 1 1 516.86 509.03 19.22 o -7 1 1 15.91 15.36 6.11 o -6 1 1 456.64 446.44 15.77 o -5 1 1 157.86 163.92 7.97 o -4 1 1 947.82 930.59 31.49 o -3 1 1 3156.32 3139.15 94.92 o -2 1 1 327.35 346.01 12.83 o 1 1 1 11863.90 10605.73 195.86 o 2 1 1 57.29 48.77 3.70 o 3 1 1 1238.06 1139.28 32.54 o 4 1 1 728.61 726.34 22.50 o 5 1 1 3240.10 3360.13 111.87 o 6 1 1 1416.87 1438.28 46.27 o 7 1 1 170.21 152.67 7.13 o 8 1 1 22.90 28.43 8.71 o 9 1 1 0.02 -9.25 18.37 o 10 1 1 64.84 24.97 24.11 o 11 1 1 4.43 49.10 26.38 o -12 2 1 62.06 53.77 36.73 o -11 2 1 124.72 126.03 27.73 o -10 2 1 59.16 89.36 14.91 o -9 2 1 50.63 57.40 9.43 o -8 2 1 539.97 566.34 21.43 o -7 2 1 20.30 12.49 6.42 o -6 2 1 298.38 333.07 13.07 o -5 2 1 430.40 413.37 14.29 o -4 2 1 9.71 18.84 4.63 o -3 2 1 5524.71 5575.55 160.90 o -2 2 1 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11 3 1 14.17 10.06 27.69 o -12 4 1 70.95 108.88 54.20 o -11 4 1 2.70 -37.83 85.83 o -10 4 1 71.71 66.28 13.94 o -9 4 1 18.18 10.07 8.58 o -8 4 1 55.56 61.01 8.99 o -7 4 1 174.34 169.17 15.12 o -6 4 1 240.65 222.61 11.85 o -5 4 1 23.81 18.43 5.80 o -4 4 1 4.40 13.81 5.23 o -3 4 1 506.37 484.30 16.90 o -2 4 1 352.59 372.59 13.56 o 0 4 1 45.71 56.76 7.95 o 1 4 1 5197.51 4924.72 132.19 o 2 4 1 5707.86 5747.06 156.54 o 3 4 1 1352.26 1254.26 39.33 o 4 4 1 18.99 16.75 4.84 o 5 4 1 138.72 140.93 8.63 o 6 4 1 562.71 546.08 19.14 o 7 4 1 162.97 165.38 10.67 o 8 4 1 334.56 312.35 18.00 o 9 4 1 20.06 13.70 31.01 o 10 4 1 106.64 93.98 28.21 o 11 4 1 109.26 136.15 34.32 o -11 5 1 35.49 76.45 35.23 o -10 5 1 17.12 -14.07 50.35 o -9 5 1 20.90 28.73 13.78 o -8 5 1 0.00 -7.68 11.85 o -7 5 1 743.01 712.43 33.71 o -6 5 1 501.03 497.54 18.81 o -5 5 1 514.94 508.85 25.46 o -4 5 1 749.86 739.47 24.41 o -3 5 1 37.38 38.04 5.82 o -2 5 1 4.21 6.95 3.21 o -1 5 1 3966.22 4013.12 128.47 o 0 5 1 2244.93 2315.79 79.32 o 1 5 1 8971.64 8949.92 368.38 o 2 5 1 8462.50 8874.90 237.82 o 3 5 1 858.35 835.34 27.03 o 4 5 1 864.09 922.44 28.52 o 5 5 1 187.58 171.79 8.95 o 6 5 1 198.95 173.32 10.29 o 7 5 1 256.36 276.33 14.83 o 8 5 1 218.66 204.78 16.09 o 9 5 1 42.29 34.78 12.55 o 10 5 1 1.17 -2.73 40.76 o 11 5 1 6.03 10.02 42.51 o -11 6 1 80.69 97.08 114.25 o -10 6 1 2.82 -4.93 21.34 o -9 6 1 395.88 362.06 18.30 o -8 6 1 86.66 99.59 15.78 o -7 6 1 476.01 483.48 36.00 o -6 6 1 1872.04 1792.59 64.45 o -5 6 1 1061.03 1225.61 42.43 o -4 6 1 1313.09 1302.62 54.38 o -3 6 1 839.48 868.50 28.48 o -2 6 1 5237.04 5291.93 158.75 o -1 6 1 5338.09 5080.31 174.53 o 0 6 1 300.43 291.52 14.22 o 1 6 1 369.88 376.06 21.31 o 2 6 1 9267.17 9768.59 292.73 o 3 6 1 14.71 6.45 3.73 o 4 6 1 539.27 497.61 17.92 o 5 6 1 463.99 463.56 17.08 o 6 6 1 663.36 627.53 24.39 o 7 6 1 6.99 18.54 11.79 o 8 6 1 447.58 414.27 41.60 o 9 6 1 94.40 133.60 18.13 o 10 6 1 58.49 74.32 36.03 o 11 6 1 12.69 -0.71 48.90 o -11 7 1 7.08 31.05 44.86 o 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