#------------------------------------------------------------------------------ #$Date: 2016-04-28 04:43:06 +0300 (Thu, 28 Apr 2016) $ #$Revision: 182301 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241662.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_2241662 _cell_angle_alpha 90.000 _cell_angle_beta 99.956 _cell_angle_gamma 90.000 _cell_length_a 22.3351 _cell_length_b 5.0467 _cell_length_c 14.2265 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file hb75751sup2.hkl _cod_data_source_block 1 _shelx_title ' tri1_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.00 _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 3 0 0 735.51 731.43 11.80 o 4 0 0 1763.36 1637.31 20.32 o 5 0 0 1872.02 1844.97 25.59 o 6 0 0 671.31 686.51 13.93 o 7 0 0 219.79 203.64 9.88 o 8 0 0 3002.93 2681.85 61.85 o 9 0 0 1593.93 1407.69 47.34 o 10 0 0 1030.42 866.94 26.46 o 11 0 0 4.32 2.68 4.31 o 12 0 0 259.79 233.94 20.11 o 13 0 0 752.79 715.37 31.89 o 14 0 0 2338.32 2301.09 54.73 o 15 0 0 0.63 0.89 21.03 o 16 0 0 105.16 115.65 25.64 o 17 0 0 1.46 -1.00 24.36 o 18 0 0 748.58 737.03 40.92 o 19 0 0 937.34 921.83 45.61 o 20 0 0 3.18 -8.30 27.97 o 21 0 0 593.23 618.23 43.48 o 22 0 0 791.67 744.70 48.37 o 23 0 0 8.28 37.91 35.54 o 24 0 0 10.56 -36.85 36.85 o 25 0 0 41.50 95.38 42.75 o 26 0 0 48.01 22.79 42.84 o 27 0 0 297.25 331.86 54.84 o 28 0 0 1.99 -82.60 82.60 o 1 1 0 2609.19 2365.41 22.75 o 2 1 0 2580.90 2359.68 19.24 o 3 1 0 3492.82 3499.58 33.30 o 4 1 0 2171.26 2096.30 19.69 o 5 1 0 341.59 313.61 9.88 o 6 1 0 549.60 584.42 11.77 o 7 1 0 738.07 702.15 15.77 o 8 1 0 718.69 686.80 14.37 o 9 1 0 808.02 793.90 18.05 o 10 1 0 125.68 126.78 11.30 o 11 1 0 143.30 142.57 10.25 o 12 1 0 191.80 176.70 10.86 o 13 1 0 9.45 51.35 25.80 o 14 1 0 691.61 767.82 24.12 o 15 1 0 1260.85 1352.09 29.83 o 16 1 0 197.12 200.13 18.10 o 17 1 0 16.70 30.99 19.65 o 18 1 0 653.10 705.29 24.26 o 19 1 0 1238.49 1299.69 34.13 o 20 1 0 0.60 13.65 14.02 o 21 1 0 1.11 9.87 27.14 o 22 1 0 177.20 88.97 25.71 o 23 1 0 53.11 49.18 26.03 o 24 1 0 82.62 95.55 28.34 o 25 1 0 38.67 72.40 40.04 o 26 1 0 15.82 20.07 32.71 o 27 1 0 30.83 63.52 29.86 o 28 1 0 0.10 0.65 36.18 o 0 2 0 112.40 118.52 12.53 o 1 2 0 83.92 81.06 8.73 o 2 2 0 1349.27 1410.91 25.29 o 3 2 0 148.91 170.24 11.91 o 4 2 0 1263.82 1356.88 21.49 o 5 2 0 594.92 650.37 16.32 o 6 2 0 1422.36 1561.74 26.85 o 7 2 0 4545.61 4772.58 58.11 o 8 2 0 71.09 74.59 10.57 o 9 2 0 19.03 9.66 12.13 o 10 2 0 160.22 188.58 11.99 o 11 2 0 250.47 312.58 19.69 o 12 2 0 573.13 595.88 19.80 o 13 2 0 41.54 35.80 11.60 o 14 2 0 63.57 72.00 12.86 o 15 2 0 392.14 378.73 25.07 o 16 2 0 13.72 -13.16 13.93 o 17 2 0 819.58 876.22 40.85 o 18 2 0 198.09 187.92 26.91 o 19 2 0 88.38 134.27 26.68 o 20 2 0 483.35 481.01 35.09 o 21 2 0 50.14 78.47 25.71 o 22 2 0 142.67 159.10 30.10 o 23 2 0 301.91 388.28 36.03 o 24 2 0 18.35 54.15 29.14 o 25 2 0 137.06 117.07 30.06 o 26 2 0 31.00 10.55 30.96 o 27 2 0 10.70 8.07 48.13 o 1 3 0 31.45 22.47 18.74 o 2 3 0 22.17 17.57 19.24 o 3 3 0 572.69 580.75 31.28 o 4 3 0 1323.69 1336.82 43.61 o 5 3 0 142.62 187.51 22.45 o 6 3 0 73.90 110.32 28.42 o 7 3 0 1651.72 1773.73 39.52 o 8 3 0 51.12 59.58 18.23 o 9 3 0 20.25 23.21 15.04 o 10 3 0 2.50 10.76 13.21 o 11 3 0 232.75 253.71 20.07 o 12 3 0 1164.69 1100.06 33.95 o 13 3 0 434.06 406.83 21.92 o 14 3 0 8.68 -18.48 18.48 o 15 3 0 43.49 68.77 24.06 o 16 3 0 192.36 199.90 30.74 o 17 3 0 129.27 144.97 25.09 o 18 3 0 69.01 38.68 37.54 o 19 3 0 138.15 97.60 25.67 o 20 3 0 1.07 -18.96 25.73 o 21 3 0 5.59 3.92 27.33 o 22 3 0 422.29 486.89 41.21 o 23 3 0 1.24 0.77 33.89 o 24 3 0 1.18 -30.25 30.25 o 25 3 0 203.26 214.00 37.65 o 0 4 0 422.17 374.31 126.53 o 1 4 0 3.16 27.02 34.94 o 2 4 0 1507.00 1482.26 70.27 o 3 4 0 57.08 83.54 25.07 o 4 4 0 1.18 -8.51 24.24 o 5 4 0 633.12 609.61 39.22 o 6 4 0 519.75 506.45 36.17 o 7 4 0 979.31 928.51 45.28 o 8 4 0 204.77 187.43 28.20 o 9 4 0 86.18 57.94 25.37 o 10 4 0 2.96 0.30 25.09 o 11 4 0 5.10 7.85 26.96 o 12 4 0 6.43 37.01 44.69 o 13 4 0 248.64 262.31 48.21 o 14 4 0 56.94 39.35 31.66 o 15 4 0 190.44 202.41 32.79 o 16 4 0 133.66 157.27 43.21 o 17 4 0 568.46 524.20 39.60 o 18 4 0 360.79 392.86 36.59 o 19 4 0 13.79 34.97 27.66 o 20 4 0 3.34 48.97 34.87 o 21 4 0 45.69 54.56 34.17 o 22 4 0 133.84 175.49 59.97 o 1 5 0 108.19 54.28 42.32 o 2 5 0 15.36 -43.58 43.58 o 3 5 0 318.22 265.71 51.89 o 4 5 0 72.96 74.87 57.20 o 5 5 0 6.88 -2.68 33.17 o 6 5 0 10.59 -10.23 31.90 o 7 5 0 27.40 63.19 30.44 o 8 5 0 45.70 -10.85 28.66 o 9 5 0 10.61 46.15 28.41 o 10 5 0 52.45 78.35 30.69 o 11 5 0 146.09 98.66 34.01 o 12 5 0 186.69 115.22 56.67 o 13 5 0 22.33 39.04 32.06 o 14 5 0 0.10 -22.61 29.50 o 15 5 0 5.72 21.92 38.33 o 16 5 0 186.62 178.30 45.67 o 17 5 0 48.39 58.13 36.89 o 18 5 0 268.19 203.67 38.43 o 0 6 0 2700.10 2816.54 174.02 o 1 6 0 381.59 401.46 63.73 o 2 6 0 1.23 8.71 55.36 o 3 6 0 248.93 175.93 59.28 o 4 6 0 156.28 152.77 59.21 o 5 6 0 15.81 160.84 55.96 o 6 6 0 149.32 106.34 59.18 o 7 6 0 188.99 347.61 66.15 o 8 6 0 0.23 57.78 53.17 o 9 6 0 1.32 -2.95 39.81 o 10 6 0 51.47 77.80 39.64 o 11 6 0 6.92 90.69 36.41 o -28 1 1 4.14 12.62 29.81 o -27 1 1 32.47 62.84 31.58 o -26 1 1 1.81 44.20 29.13 o -25 1 1 578.87 477.66 39.20 o -24 1 1 107.34 129.35 28.80 o -23 1 1 5.12 26.03 25.61 o -22 1 1 14.55 16.32 23.63 o -21 1 1 108.81 95.93 17.02 o -20 1 1 176.16 150.09 18.24 o -19 1 1 246.22 273.75 15.38 o -18 1 1 878.59 903.16 26.69 o -17 1 1 0.46 -3.42 17.58 o -16 1 1 570.47 566.10 21.33 o -15 1 1 126.59 129.01 13.93 o -14 1 1 57.09 48.25 11.49 o -13 1 1 351.64 378.10 35.49 o -12 1 1 40.39 43.65 8.84 o -11 1 1 48.07 48.26 8.97 o -10 1 1 1.45 0.87 8.35 o -9 1 1 39.65 17.87 5.78 o -8 1 1 2641.38 2538.67 25.63 o -7 1 1 0.11 11.75 5.81 o -6 1 1 2231.19 2174.47 28.64 o -5 1 1 34.70 36.35 9.79 o -4 1 1 38.75 40.38 8.34 o -3 1 1 4781.64 4736.43 30.00 o -2 1 1 8064.44 8021.68 57.00 o -1 1 1 439.74 423.97 8.70 o 0 1 1 1006.99 995.86 14.03 o 1 1 1 1308.94 1260.00 20.78 o 2 1 1 4195.34 4150.14 25.57 o 3 1 1 10020.85 9648.82 68.82 o 4 1 1 1686.89 1566.23 18.61 o 5 1 1 1577.12 1566.72 18.79 o 6 1 1 620.70 605.51 13.44 o 7 1 1 1348.65 1256.11 19.08 o 8 1 1 330.60 319.36 10.02 o 9 1 1 945.01 982.24 16.97 o 10 1 1 33.94 43.68 9.11 o 11 1 1 1332.38 1343.53 23.71 o 12 1 1 2675.11 2682.56 29.32 o 13 1 1 7.82 3.23 10.37 o 14 1 1 71.93 71.59 11.28 o 15 1 1 91.72 66.76 11.65 o 16 1 1 124.55 137.89 14.33 o 17 1 1 98.51 106.94 17.44 o 18 1 1 227.34 233.03 13.50 o 19 1 1 2512.40 2548.62 41.80 o 20 1 1 9.72 27.93 21.99 o 21 1 1 234.25 269.81 29.38 o 22 1 1 58.25 83.60 28.67 o 23 1 1 91.91 123.40 28.07 o 24 1 1 70.02 132.29 28.79 o 25 1 1 22.05 18.22 28.56 o 26 1 1 148.24 211.30 38.53 o 27 1 1 21.58 61.87 51.24 o -27 2 1 254.12 227.16 38.29 o -26 2 1 194.81 160.80 35.10 o -25 2 1 0.08 -32.21 32.21 o -24 2 1 2.38 -3.01 28.72 o -23 2 1 0.51 -22.24 27.27 o -22 2 1 73.86 110.61 35.79 o -21 2 1 6.12 68.77 26.45 o -20 2 1 11.99 91.87 28.45 o -19 2 1 171.27 213.15 37.07 o -18 2 1 3.63 27.81 22.42 o -17 2 1 113.43 135.13 32.46 o -16 2 1 135.31 132.90 29.90 o -15 2 1 96.87 93.70 25.85 o -14 2 1 710.99 781.79 43.09 o -13 2 1 36.95 42.95 11.22 o -12 2 1 108.73 107.56 12.42 o -11 2 1 11.62 6.10 11.32 o -10 2 1 0.00 1.52 12.64 o -9 2 1 87.38 121.04 14.16 o -8 2 1 3680.63 3932.15 40.97 o -7 2 1 401.36 498.56 13.75 o -6 2 1 759.52 813.81 16.55 o -5 2 1 44.05 43.34 8.94 o -4 2 1 74.58 70.03 9.54 o -3 2 1 1135.22 1133.79 27.51 o -2 2 1 963.01 972.25 17.17 o -1 2 1 46.10 44.69 7.56 o 0 2 1 14.04 0.84 7.77 o 1 2 1 256.10 234.33 10.16 o 2 2 1 853.20 818.15 16.61 o 3 2 1 519.51 535.99 13.90 o 4 2 1 2039.28 2228.18 28.76 o 5 2 1 72.34 79.93 9.77 o 6 2 1 408.60 417.21 13.39 o 7 2 1 2.55 1.32 8.82 o 8 2 1 96.59 87.67 13.32 o 9 2 1 138.30 157.39 11.77 o 10 2 1 1.03 -3.57 11.22 o 11 2 1 18.46 35.96 12.05 o 12 2 1 369.43 419.59 48.07 o 13 2 1 1.92 7.48 12.90 o 14 2 1 12.25 18.96 16.46 o 15 2 1 1058.95 1062.77 40.50 o 16 2 1 1008.82 980.81 31.18 o 17 2 1 377.01 363.39 22.59 o 18 2 1 40.08 60.08 22.31 o 19 2 1 5.04 25.79 24.81 o 20 2 1 10.25 18.89 29.27 o 21 2 1 820.46 853.73 43.72 o 22 2 1 430.24 484.64 37.61 o 23 2 1 66.55 33.35 27.94 o 24 2 1 6.04 32.02 30.22 o 25 2 1 35.27 133.61 43.00 o 26 2 1 75.45 -2.49 43.46 o -25 3 1 69.59 32.15 32.52 o -24 3 1 247.73 242.04 35.22 o -23 3 1 146.70 131.97 41.32 o -22 3 1 293.62 364.45 37.75 o -21 3 1 41.31 43.73 27.72 o -20 3 1 7.01 0.64 33.62 o -19 3 1 37.84 82.02 33.86 o -18 3 1 30.37 77.46 30.98 o -17 3 1 172.57 158.49 30.43 o -16 3 1 136.39 116.37 24.53 o -15 3 1 7.61 49.05 30.20 o -14 3 1 66.19 86.52 27.36 o -13 3 1 125.72 142.17 20.17 o -12 3 1 18.28 38.69 20.07 o -11 3 1 22.87 42.98 17.19 o -10 3 1 87.83 132.41 25.03 o -9 3 1 194.70 203.58 19.01 o -8 3 1 95.76 119.69 16.05 o -7 3 1 239.79 287.84 34.61 o -6 3 1 82.19 118.78 21.03 o -5 3 1 405.73 377.94 26.17 o -4 3 1 35.45 43.28 18.85 o -3 3 1 5.92 -1.46 31.88 o -2 3 1 311.07 311.51 25.87 o -1 3 1 54.88 83.96 29.54 o 0 3 1 12.31 0.15 19.68 o 1 3 1 925.20 898.38 37.74 o 2 3 1 7.06 27.70 19.74 o 3 3 1 563.80 584.21 32.25 o 4 3 1 101.71 123.30 22.86 o 5 3 1 13.37 22.51 18.89 o 6 3 1 514.82 644.69 41.70 o 7 3 1 68.01 75.20 14.67 o 8 3 1 1.30 17.79 13.80 o 9 3 1 0.58 10.39 13.77 o 10 3 1 69.95 64.51 14.43 o 11 3 1 331.50 311.10 20.26 o 12 3 1 51.30 76.62 16.99 o 13 3 1 3.57 -1.14 16.80 o 14 3 1 0.76 -24.05 24.05 o 15 3 1 65.86 66.21 24.29 o 16 3 1 338.01 336.01 32.05 o 17 3 1 0.03 -5.57 30.29 o 18 3 1 296.23 338.83 32.66 o 19 3 1 326.13 337.53 34.38 o 20 3 1 29.96 -6.68 26.94 o 21 3 1 9.02 5.68 27.55 o 22 3 1 0.36 49.28 28.26 o 23 3 1 4.59 37.36 31.21 o 24 3 1 7.59 15.74 44.63 o 25 3 1 117.83 -3.80 39.85 o -22 4 1 11.28 14.47 46.28 o -21 4 1 87.32 91.15 41.39 o -20 4 1 17.23 70.99 56.34 o -19 4 1 73.42 110.77 31.29 o -18 4 1 21.06 22.51 25.56 o -17 4 1 4.83 33.68 27.33 o -16 4 1 3.96 -4.16 27.13 o -15 4 1 36.49 76.56 27.67 o -14 4 1 139.04 75.99 48.89 o -13 4 1 296.26 327.64 33.01 o -12 4 1 1.23 1.47 24.87 o -11 4 1 249.76 190.44 28.80 o -10 4 1 17.20 -9.55 29.76 o -9 4 1 51.20 80.79 25.49 o -8 4 1 98.24 77.38 32.88 o -7 4 1 63.53 107.93 24.68 o -6 4 1 193.55 214.40 29.20 o -5 4 1 359.45 311.28 30.83 o -4 4 1 759.70 780.72 43.98 o -3 4 1 1.11 -4.86 23.39 o -2 4 1 287.60 295.02 42.57 o -1 4 1 660.53 731.97 55.56 o 0 4 1 239.31 256.47 41.61 o 1 4 1 10.83 33.12 32.65 o 2 4 1 1.16 5.59 24.53 o 3 4 1 17.77 -3.37 28.16 o 4 4 1 439.61 476.51 36.33 o 5 4 1 68.30 51.72 24.61 o 6 4 1 89.13 135.79 33.72 o 7 4 1 9.01 46.70 24.47 o 8 4 1 5.23 19.83 24.28 o 9 4 1 88.91 76.37 27.04 o 10 4 1 237.58 171.64 33.69 o 11 4 1 79.17 96.65 30.07 o 12 4 1 20.68 44.80 28.55 o 13 4 1 3.33 -15.21 26.72 o 14 4 1 106.51 95.50 28.24 o 15 4 1 346.11 305.09 34.47 o 16 4 1 53.47 89.37 29.57 o 17 4 1 104.15 106.21 30.11 o 18 4 1 19.05 30.67 26.58 o 19 4 1 7.84 9.61 26.31 o 20 4 1 76.85 110.34 29.58 o 21 4 1 80.86 135.06 32.23 o 22 4 1 0.08 58.10 42.57 o -18 5 1 18.62 40.05 33.35 o -17 5 1 0.30 54.71 33.05 o -16 5 1 0.12 18.96 31.79 o -15 5 1 44.26 65.81 33.00 o -14 5 1 98.38 100.02 33.09 o -13 5 1 21.04 12.97 42.17 o -12 5 1 51.39 -10.90 34.17 o -11 5 1 182.62 147.31 32.46 o -10 5 1 0.73 0.91 31.24 o -9 5 1 243.20 187.82 34.96 o -8 5 1 172.30 170.14 33.11 o -7 5 1 347.26 277.62 36.60 o -6 5 1 293.10 239.10 35.12 o -5 5 1 65.48 75.35 45.80 o -4 5 1 738.89 761.99 67.27 o -3 5 1 138.84 161.75 47.06 o -2 5 1 43.92 81.63 45.90 o -1 5 1 131.48 110.91 46.52 o 0 5 1 4.61 -41.78 42.00 o 1 5 1 937.39 943.90 71.90 o 2 5 1 104.61 102.35 46.74 o 3 5 1 4.57 18.30 44.63 o 4 5 1 260.35 204.59 44.78 o 5 5 1 528.35 446.66 75.53 o 6 5 1 9.51 28.20 34.77 o 7 5 1 5.43 2.30 30.75 o 8 5 1 188.38 160.19 58.04 o 9 5 1 191.46 239.18 34.66 o 10 5 1 28.51 53.26 32.92 o 11 5 1 63.72 -33.01 33.01 o 12 5 1 25.06 6.28 30.67 o 13 5 1 95.62 117.00 45.41 o 14 5 1 2.88 12.74 32.46 o 15 5 1 0.99 10.79 53.26 o 16 5 1 9.95 113.24 58.79 o 17 5 1 23.90 46.48 40.48 o 18 5 1 349.59 360.27 48.92 o -11 6 1 96.36 83.79 39.58 o -10 6 1 127.51 123.06 41.63 o -9 6 1 0.29 -45.46 55.86 o -8 6 1 0.07 72.95 70.42 o -7 6 1 47.73 42.24 55.64 o -6 6 1 52.61 41.81 77.62 o -5 6 1 256.50 202.90 58.11 o -4 6 1 49.03 -73.34 81.04 o -3 6 1 75.48 49.40 54.34 o -2 6 1 0.66 5.09 50.28 o -1 6 1 21.75 24.68 59.61 o 0 6 1 212.92 119.34 56.68 o 1 6 1 6.66 66.37 54.25 o 2 6 1 0.01 60.65 55.51 o 3 6 1 43.02 -11.91 55.43 o 4 6 1 302.60 408.28 68.42 o 5 6 1 0.00 -11.86 53.09 o 6 6 1 134.30 165.66 56.69 o 7 6 1 166.96 23.87 60.87 o 8 6 1 6.06 48.22 37.52 o 9 6 1 75.40 81.52 52.10 o 10 6 1 23.64 -17.51 36.28 o 11 6 1 0.04 93.29 40.88 o -28 0 2 145.63 200.61 50.01 o -27 0 2 83.40 125.23 71.75 o -26 0 2 23.18 74.06 36.65 o -25 0 2 803.86 824.90 55.44 o -24 0 2 297.56 280.37 40.48 o -23 0 2 359.29 308.52 38.59 o -22 0 2 1875.28 1860.56 67.92 o -21 0 2 1675.75 1768.34 75.27 o -20 0 2 2826.98 2845.35 98.52 o -19 0 2 12.24 -10.58 28.31 o -18 0 2 1445.68 1541.02 62.60 o -17 0 2 0.01 2.09 22.48 o -16 0 2 447.08 377.73 26.60 o -15 0 2 534.37 538.89 24.23 o -14 0 2 396.89 371.80 21.64 o -13 0 2 48.63 36.64 12.80 o -12 0 2 17.35 19.84 11.87 o -11 0 2 1489.64 1407.37 40.99 o -10 0 2 776.27 695.61 22.67 o -9 0 2 994.80 1009.54 25.04 o -8 0 2 214.39 190.35 14.12 o -7 0 2 27.73 23.86 23.23 o -6 0 2 50623.29 47871.92 217.04 o -5 0 2 24917.18 22818.88 184.93 o -4 0 2 3130.72 2920.67 67.36 o -3 0 2 11447.28 11132.05 84.20 o -2 0 2 3705.05 3636.40 51.38 o -1 0 2 2580.80 2504.76 77.66 o 0 0 2 2475.99 2384.85 18.64 o 1 0 2 2383.74 2161.63 29.73 o 2 0 2 6484.52 6207.10 42.70 o 3 0 2 159.26 188.02 18.61 o 4 0 2 3912.55 3665.44 49.75 o 5 0 2 1534.47 1380.24 35.64 o 6 0 2 184.33 188.03 9.13 o 7 0 2 676.62 720.68 20.39 o 8 0 2 123.55 110.06 9.34 o 9 0 2 6099.41 6293.84 41.91 o 10 0 2 1824.35 1850.81 30.74 o 11 0 2 40.26 51.30 8.16 o 12 0 2 1586.33 1582.85 63.57 o 13 0 2 2451.27 2339.37 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