#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:45:30 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199325 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/67/1546729.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_1546729 _cell_angle_alpha 90.000 _cell_angle_beta 106.803 _cell_angle_gamma 90.000 _cell_length_a 14.5077 _cell_length_b 7.9149 _cell_length_c 14.8297 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file hb4150Isup2.hkl _cod_data_source_block I _shelx_title ' SIR92 run in space group P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.96 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 1 -9 0 53.11 46.75 94.88 o 2 -9 0 15.47 109.92 26.78 o 3 -9 0 58.69 173.22 44.12 o 4 -9 0 47.90 53.84 34.33 o 0 -8 0 13.06 -6.09 32.85 o 1 -8 0 27.70 87.49 51.48 o 2 -8 0 530.70 561.57 23.26 o 3 -8 0 198.19 184.68 16.39 o 4 -8 0 37.35 38.94 11.24 o 5 -8 0 142.90 164.78 17.33 o 6 -8 0 15.09 12.59 15.71 o 7 -8 0 13.97 3.24 29.19 o 8 -8 0 175.40 149.99 43.22 o 9 -8 0 34.01 24.07 21.01 o 10 -8 0 0.38 10.99 21.19 o 1 -7 0 79.48 75.28 14.71 o 2 -7 0 205.19 205.11 20.63 o 3 -7 0 122.50 127.21 10.23 o 4 -7 0 43.43 34.12 11.60 o 5 -7 0 447.78 471.30 24.41 o 6 -7 0 462.13 472.60 42.42 o 7 -7 0 0.76 -4.01 18.64 o 8 -7 0 53.97 58.59 25.27 o 9 -7 0 58.41 40.88 24.48 o 10 -7 0 15.74 17.51 22.91 o 11 -7 0 98.84 93.63 30.99 o 12 -7 0 3.39 -3.82 23.99 o 0 -6 0 142.23 168.14 9.66 o 1 -6 0 105.99 103.97 8.87 o 2 -6 0 618.38 595.00 17.25 o 3 -6 0 733.12 753.43 14.67 o 4 -6 0 114.46 104.51 9.10 o 5 -6 0 11.48 11.36 8.04 o 6 -6 0 147.87 140.03 11.92 o 7 -6 0 786.95 719.29 73.27 o 8 -6 0 93.37 66.64 15.01 o 9 -6 0 29.85 34.74 22.59 o 10 -6 0 67.48 62.99 26.73 o 11 -6 0 30.79 34.52 25.47 o 12 -6 0 45.40 36.94 27.08 o 13 -6 0 5.34 15.35 24.88 o 1 -5 0 91.57 81.26 5.09 o 2 -5 0 19.52 21.28 4.32 o 3 -5 0 87.96 101.17 6.42 o 4 -5 0 578.94 605.83 13.67 o 5 -5 0 958.74 961.95 20.01 o 6 -5 0 166.84 163.88 17.57 o 7 -5 0 29.98 -18.98 18.98 o 8 -5 0 488.78 546.46 33.74 o 9 -5 0 257.49 275.58 26.69 o 10 -5 0 172.58 121.93 21.89 o 11 -5 0 187.34 146.39 24.32 o 0 -4 0 1835.62 1883.24 36.99 o 1 -4 0 1162.46 1206.03 18.81 o 2 -4 0 1144.47 1239.03 17.18 o 3 -4 0 25.79 20.69 5.32 o 4 -4 0 1112.99 1139.31 19.58 o 5 -4 0 461.84 473.12 12.40 o 6 -4 0 512.81 512.54 41.42 o 7 -4 0 4.54 28.16 15.48 o 8 -4 0 113.58 134.89 20.91 o 9 -4 0 93.85 77.13 19.49 o 10 -4 0 107.96 66.52 20.18 o 11 -4 0 77.83 29.50 19.72 o 12 -4 0 79.53 127.67 26.51 o 13 -4 0 177.47 216.96 31.99 o 1 -3 0 2523.15 2564.97 17.75 o 2 -3 0 81.78 80.83 5.28 o 3 -3 0 100.04 105.11 6.87 o 4 -3 0 232.14 228.18 10.25 o 5 -3 0 230.58 246.76 13.67 o 6 -3 0 158.82 167.64 16.09 o 7 -3 0 538.61 568.06 31.50 o 8 -3 0 189.23 176.80 21.84 o 9 -3 0 256.81 246.11 27.06 o 10 -3 0 43.61 -6.80 21.17 o 11 -3 0 184.13 230.46 30.89 o 12 -3 0 61.09 102.06 26.48 o 13 -3 0 64.43 85.92 25.93 o 14 -3 0 91.68 121.65 29.28 o 15 -3 0 1.84 -10.27 22.55 o 0 -2 0 1312.72 1286.53 16.65 o 1 -2 0 637.70 592.81 10.03 o 2 -2 0 1596.46 1531.66 25.38 o 3 -2 0 389.61 407.58 11.63 o 4 -2 0 282.69 289.98 16.36 o 5 -2 0 59.61 135.87 22.00 o 6 -2 0 1958.76 2066.56 53.77 o 7 -2 0 277.91 251.47 19.21 o 8 -2 0 62.20 24.75 15.48 o 9 -2 0 165.45 132.68 22.42 o 10 -2 0 141.62 181.92 28.20 o 11 -2 0 71.81 113.87 26.47 o 12 -2 0 166.89 184.57 32.06 o 13 -2 0 180.14 185.89 33.33 o 14 -2 0 123.97 126.34 30.19 o 15 -2 0 189.98 187.99 36.42 o 16 -2 0 45.42 53.74 27.83 o 17 -2 0 84.50 55.92 30.63 o 1 -1 0 1147.66 822.17 18.29 o 2 -1 0 12090.94 11507.00 105.18 o 3 -1 0 559.93 562.69 43.51 o 4 -1 0 1071.30 1042.68 54.56 o 5 -1 0 96.98 54.29 9.86 o 6 -1 0 60.83 25.50 14.25 o 7 -1 0 642.19 600.05 26.44 o 8 -1 0 845.76 808.98 31.15 o 9 -1 0 5.04 34.40 18.64 o 10 -1 0 38.77 47.67 20.47 o 11 -1 0 14.56 7.13 20.75 o 12 -1 0 257.16 251.47 36.08 o 13 -1 0 191.73 167.63 33.00 o 14 -1 0 35.67 22.64 24.31 o 15 -1 0 47.66 27.00 26.22 o 16 -1 0 100.92 59.48 29.31 o 17 -1 0 3.39 -33.05 33.05 o 3 0 0 295.98 245.61 16.21 o 4 0 0 53.78 38.65 11.49 o 5 0 0 2507.00 2332.02 62.11 o 6 0 0 18.22 50.86 15.98 o 7 0 0 642.37 661.30 27.62 o 8 0 0 0.21 16.19 12.94 o 9 0 0 443.24 429.41 25.45 o 10 0 0 0.64 6.11 19.70 o 11 0 0 122.02 85.15 24.78 o 12 0 0 75.63 34.53 24.03 o 13 0 0 4.78 0.79 24.84 o 14 0 0 2.76 -15.04 27.43 o 15 0 0 120.72 101.29 31.21 o 16 0 0 0.60 -13.67 29.90 o 17 0 0 0.09 0.37 27.19 o 2 1 0 12085.72 11539.15 162.74 o 3 1 0 560.20 505.63 18.06 o 4 1 0 1072.33 1053.43 31.02 o 5 1 0 96.98 72.19 14.91 o 6 1 0 61.17 18.38 20.47 o 7 1 0 643.03 587.12 35.18 o 8 1 0 845.58 803.50 31.41 o 9 1 0 5.00 -6.04 13.75 o 10 1 0 38.62 9.83 20.32 o 11 1 0 14.75 -16.75 23.06 o 12 1 0 257.20 207.20 35.21 o 13 1 0 191.46 142.89 33.02 o 14 1 0 35.71 26.17 17.84 o 15 1 0 47.84 52.60 19.47 o 16 1 0 100.79 134.03 23.80 o 17 1 0 3.43 19.37 18.00 o 0 2 0 1312.75 1206.62 25.01 o 1 2 0 637.05 578.90 8.96 o 2 2 0 1596.82 1493.70 21.58 o 3 2 0 390.26 414.93 9.74 o 4 2 0 282.63 290.55 18.62 o 5 2 0 59.33 59.12 11.79 o 6 2 0 1957.93 2161.19 28.76 o 7 2 0 278.39 327.96 14.03 o 8 2 0 62.26 83.93 15.83 o 9 2 0 165.14 149.73 15.52 o 10 2 0 141.64 122.12 14.00 o 11 2 0 71.73 79.55 22.16 o 12 2 0 166.57 144.55 30.20 o 13 2 0 180.19 197.02 24.37 o 14 2 0 123.83 129.62 18.94 o 15 2 0 189.77 202.42 25.92 o 16 2 0 45.46 47.29 18.57 o 17 2 0 84.52 69.15 25.50 o 1 3 0 2524.80 2612.08 28.41 o 2 3 0 81.71 85.80 5.50 o 3 3 0 100.19 95.42 6.19 o 4 3 0 231.83 247.51 9.35 o 5 3 0 230.29 283.95 23.61 o 6 3 0 159.37 203.32 25.14 o 7 3 0 538.43 553.66 19.78 o 8 3 0 188.42 186.65 21.80 o 9 3 0 256.78 208.93 23.63 o 10 3 0 43.88 28.88 27.63 o 11 3 0 184.60 167.58 17.76 o 12 3 0 60.97 36.43 19.58 o 13 3 0 64.15 46.32 16.79 o 14 3 0 91.67 109.10 18.07 o 15 3 0 1.86 5.18 16.11 o 0 4 0 1834.57 1873.15 42.16 o 1 4 0 1162.39 1272.89 25.85 o 2 4 0 1145.36 1274.44 29.39 o 3 4 0 25.92 24.76 7.75 o 4 4 0 1111.74 1145.12 20.67 o 5 4 0 461.63 464.69 12.17 o 6 4 0 513.47 530.06 15.57 o 7 4 0 4.52 2.85 9.18 o 8 4 0 113.42 125.21 11.92 o 9 4 0 93.53 102.88 17.59 o 10 4 0 108.13 90.05 19.74 o 11 4 0 77.52 66.98 13.49 o 12 4 0 79.37 85.64 14.69 o 13 4 0 177.59 171.93 18.99 o 14 4 0 57.28 74.16 21.67 o 15 4 0 65.41 54.72 29.50 o 1 5 0 91.64 81.60 11.93 o 2 5 0 19.38 18.95 12.00 o 3 5 0 88.07 102.13 14.89 o 4 5 0 579.04 594.51 41.29 o 5 5 0 959.10 862.20 66.60 o 6 5 0 167.15 168.19 10.56 o 7 5 0 30.02 24.34 6.22 o 8 5 0 488.28 472.00 15.38 o 9 5 0 257.74 236.56 20.39 o 10 5 0 173.07 141.95 18.39 o 11 5 0 186.85 201.32 20.62 o 12 5 0 16.06 22.22 14.55 o 13 5 0 58.11 58.30 19.81 o 14 5 0 76.07 56.35 27.34 o 0 6 0 142.20 133.51 26.04 o 1 6 0 106.07 107.98 18.19 o 2 6 0 617.47 599.71 43.76 o 3 6 0 733.33 738.04 47.49 o 4 6 0 114.35 103.77 26.97 o 5 6 0 11.34 4.93 23.28 o 6 6 0 147.46 128.48 19.34 o 7 6 0 786.67 752.03 26.69 o 8 6 0 93.37 86.29 12.86 o 9 6 0 29.89 10.20 33.21 o 10 6 0 67.54 47.17 14.73 o 11 6 0 30.80 11.31 19.89 o 12 6 0 45.39 26.06 17.19 o 1 7 0 79.62 72.63 12.89 o 2 7 0 205.28 189.52 22.13 o 3 7 0 122.75 126.06 20.30 o 4 7 0 43.06 41.85 16.27 o 5 7 0 447.18 431.59 30.15 o 6 7 0 461.65 422.56 29.91 o 7 7 0 0.75 6.20 14.04 o 8 7 0 53.70 47.70 20.15 o 9 7 0 58.52 72.64 21.69 o 10 7 0 15.60 39.27 27.93 o 0 8 0 13.14 14.84 15.93 o 1 8 0 27.74 14.67 15.78 o 2 8 0 530.98 534.70 34.39 o 3 8 0 198.25 169.02 22.80 o 4 8 0 37.41 24.83 15.23 o 5 8 0 142.93 130.85 20.86 o 6 8 0 15.09 -0.19 23.86 o 7 8 0 13.90 12.93 23.95 o 8 8 0 175.39 154.26 34.96 o 1 9 0 52.68 55.40 26.11 o 2 9 0 15.42 11.73 23.07 o 3 9 0 58.53 61.46 26.42 o 4 9 0 47.72 45.34 26.52 o 5 9 0 2.23 6.60 22.39 o -4 -9 1 19.73 52.77 35.75 o -3 -9 1 73.89 212.01 70.98 o -2 -9 1 123.72 213.17 58.21 o -1 -9 1 26.06 14.04 69.00 o 0 -9 1 0.36 -24.66 24.66 o 1 -9 1 40.03 24.91 35.25 o 2 -9 1 14.77 94.88 25.43 o 3 -9 1 3.28 110.76 50.89 o 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6.92 o 3 -7 1 253.13 250.89 13.58 o 4 -7 1 776.53 768.93 30.67 o 5 -7 1 0.28 -6.33 11.64 o 6 -7 1 39.79 30.83 13.03 o 7 -7 1 26.86 21.58 20.94 o 8 -7 1 67.40 66.49 24.84 o 9 -7 1 8.07 0.06 20.10 o 10 -7 1 10.31 3.19 22.23 o 11 -7 1 26.23 39.92 26.67 o -13 -6 1 79.01 101.40 34.71 o -12 -6 1 62.43 44.12 26.22 o -11 -6 1 59.73 67.73 29.01 o -10 -6 1 67.76 71.39 26.46 o -9 -6 1 425.32 448.55 46.57 o -8 -6 1 18.34 30.00 11.41 o -7 -6 1 347.49 303.54 33.63 o -6 -6 1 33.77 36.44 8.90 o -5 -6 1 670.38 647.18 19.24 o -4 -6 1 159.06 166.08 10.79 o -3 -6 1 292.16 293.95 10.43 o -2 -6 1 295.03 312.24 9.69 o -1 -6 1 121.97 127.31 7.07 o 0 -6 1 301.68 311.26 8.70 o 1 -6 1 181.21 173.17 8.99 o 2 -6 1 184.79 175.12 8.09 o 3 -6 1 827.68 806.31 19.38 o 4 -6 1 632.73 610.28 18.08 o 5 -6 1 292.95 299.68 14.45 o 6 -6 1 677.24 687.46 29.82 o 7 -6 1 7.98 10.95 19.15 o 8 -6 1 65.79 7.79 20.89 o 9 -6 1 3.77 50.81 20.03 o -14 -5 1 50.36 69.59 32.13 o -13 -5 1 17.14 15.67 25.78 o -12 -5 1 3.42 -0.71 24.88 o -11 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o -1 -4 1 1564.14 1547.97 19.52 o 0 -4 1 322.68 306.49 7.95 o 1 -4 1 383.31 389.48 9.57 o 2 -4 1 683.04 658.87 11.82 o 3 -4 1 189.10 203.39 9.21 o 4 -4 1 5.19 8.89 5.62 o 5 -4 1 64.85 79.31 9.96 o 6 -4 1 196.29 187.96 24.62 o 7 -4 1 378.75 295.13 28.40 o 8 -4 1 16.16 88.52 22.23 o 9 -4 1 47.83 73.72 22.05 o 10 -4 1 193.76 149.36 26.37 o 11 -4 1 2.57 -23.08 23.08 o 12 -4 1 86.79 30.04 22.06 o 13 -4 1 36.37 54.14 24.19 o -15 -3 1 26.91 19.88 22.25 o -14 -3 1 272.91 295.23 37.63 o -13 -3 1 5.18 -5.60 20.08 o -12 -3 1 273.66 304.02 34.79 o -11 -3 1 109.20 130.92 25.52 o -10 -3 1 859.86 934.54 46.98 o -9 -3 1 352.17 405.78 30.10 o -8 -3 1 111.32 76.44 16.05 o -7 -3 1 945.03 934.56 34.92 o -6 -3 1 190.91 213.73 14.78 o -5 -3 1 22.94 25.02 19.79 o -4 -3 1 2634.10 2639.62 22.00 o -3 -3 1 943.29 982.77 14.22 o -2 -3 1 400.83 430.67 9.37 o -1 -3 1 2829.57 2920.62 26.30 o 0 -3 1 640.12 664.45 11.51 o 1 -3 1 2575.02 2658.56 22.02 o 2 -3 1 570.35 595.36 11.52 o 3 -3 1 227.11 250.22 9.05 o 4 -3 1 195.32 214.80 13.42 o 5 -3 1 958.75 946.68 28.02 o 6 -3 1 676.25 675.91 26.75 o 7 -3 1 328.65 395.95 30.80 o 8 -3 1 835.54 824.41 41.96 o 9 -3 1 12.62 5.68 17.98 o 10 -3 1 273.72 236.70 30.53 o 11 -3 1 83.66 27.83 22.96 o 12 -3 1 47.98 72.95 25.59 o 13 -3 1 145.74 178.88 32.65 o 14 -3 1 79.53 86.10 28.14 o 15 -3 1 26.75 28.93 23.45 o -16 -2 1 135.25 97.65 31.22 o -15 -2 1 37.37 15.25 23.99 o -14 -2 1 61.48 58.04 26.34 o -13 -2 1 7.69 12.97 21.04 o -12 -2 1 42.67 33.22 22.46 o -11 -2 1 63.48 73.75 22.87 o -10 -2 1 185.39 201.89 26.62 o -9 -2 1 393.88 429.98 32.05 o -8 -2 1 443.60 522.74 32.00 o -7 -2 1 85.08 79.12 16.85 o -6 -2 1 2006.07 2051.40 43.81 o -5 -2 1 187.41 220.59 15.21 o -4 -2 1 1277.48 1227.85 18.70 o -3 -2 1 1251.83 1247.58 19.32 o -2 -2 1 4444.10 4286.85 35.09 o -1 -2 1 1793.57 1760.14 20.36 o 0 -2 1 5518.94 5345.74 47.50 o 1 -2 1 2310.43 2152.29 17.38 o 2 -2 1 756.30 767.84 11.46 o 3 -2 1 2597.28 2568.43 34.39 o 4 -2 1 1635.84 1669.53 39.15 o 5 -2 1 1544.56 1492.10 38.87 o 6 -2 1 491.26 512.77 67.90 o 7 -2 1 712.04 678.16 44.80 o 8 -2 1 41.54 36.83 18.37 o 9 -2 1 247.61 195.01 27.25 o 10 -2 1 87.93 14.14 23.88 o 11 -2 1 384.11 442.96 41.67 o 12 -2 1 7.06 37.78 24.94 o 13 -2 1 26.07 27.82 24.28 o 14 -2 1 88.23 91.94 29.34 o 15 -2 1 61.63 50.39 27.69 o 16 -2 1 75.95 56.27 28.53 o -17 -1 1 35.20 52.22 29.77 o -16 -1 1 37.17 25.70 26.36 o -15 -1 1 147.93 115.12 32.36 o -14 -1 1 81.08 62.42 27.22 o -13 -1 1 2.82 -15.49 24.75 o -12 -1 1 5.24 -1.47 22.07 o -11 -1 1 190.40 172.22 28.70 o -10 -1 1 160.46 170.32 26.16 o -9 -1 1 154.37 132.63 22.81 o -8 -1 1 11.43 -2.06 17.16 o -7 -1 1 80.67 107.91 15.22 o -6 -1 1 436.93 424.43 20.34 o -5 -1 1 927.35 933.38 23.74 o -4 -1 1 905.48 877.24 19.92 o -3 -1 1 1515.46 1401.20 19.42 o -2 -1 1 1599.57 1495.01 20.39 o 0 -1 1 10276.92 7063.42 49.09 o 1 -1 1 3879.55 3774.26 35.27 o 2 -1 1 7875.78 7281.50 79.04 o 3 -1 1 3252.45 3187.00 45.60 o 4 -1 1 489.34 490.53 22.22 o 5 -1 1 1056.00 1123.71 29.79 o 6 -1 1 636.96 560.45 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