#------------------------------------------------------------------------------ #$Date: 2016-04-07 04:02:39 +0300 (Thu, 07 Apr 2016) $ #$Revision: 181941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020472.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_2020472 _cell_angle_alpha 90.000 _cell_angle_beta 97.599 _cell_angle_gamma 90.000 _cell_length_a 11.4090 _cell_length_b 15.5520 _cell_length_c 7.3690 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8095 _cod_data_source_file eg3200VIIIsup9.hkl _cod_data_source_block VIII _shelx_title ' vs9_25_c R = P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 440.33 _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 4 0 0 3495.42 3396.58 152.57 o 5 0 0 614.29 710.63 116.43 o 6 0 0 1809.53 1656.13 120.45 o 7 0 0 81.81 192.71 90.33 o 8 0 0 1464.52 1270.71 94.35 o 9 0 0 380.58 311.15 90.33 o 10 0 0 259.08 277.99 80.58 o 11 0 0 121.92 169.96 192.71 o 12 0 0 155.68 178.65 104.39 o 13 0 0 61.31 107.80 90.46 o 2 1 0 2254.64 2306.54 232.86 o 3 1 0 7676.80 6929.67 216.80 o 4 1 0 1854.66 1694.28 146.54 o 5 1 0 6576.23 5732.00 111.90 o 6 1 0 2005.19 1951.93 170.63 o 7 1 0 913.51 879.28 78.07 o 8 1 0 146.88 266.85 112.42 o 9 1 0 211.18 220.82 65.11 o 10 1 0 1.27 40.65 58.86 o 11 1 0 117.53 110.09 57.44 o 12 1 0 45.13 14.65 59.04 o 13 1 0 45.86 38.70 64.81 o 2 2 0 198.98 151.25 96.53 o 3 2 0 330.58 273.01 158.59 o 4 2 0 16.94 20.07 106.39 o 5 2 0 50.12 153.10 176.65 o 6 2 0 1.71 66.02 146.54 o 7 2 0 502.37 484.44 84.31 o 8 2 0 82.94 116.62 58.52 o 9 2 0 149.49 166.14 89.79 o 10 2 0 3.88 -24.33 67.62 o 11 2 0 27.91 -59.28 61.96 o 12 2 0 11.69 115.19 64.82 o 13 2 0 79.32 114.78 69.92 o 1 3 0 11.02 11.39 97.34 o 2 3 0 2954.94 3481.86 156.37 o 3 3 0 837.60 752.37 80.35 o 4 3 0 411.05 344.09 116.43 o 5 3 0 258.57 201.22 70.83 o 6 3 0 1214.12 1126.52 125.94 o 7 3 0 0.03 72.88 61.90 o 8 3 0 122.19 89.62 60.72 o 9 3 0 831.17 714.77 71.37 o 10 3 0 950.67 842.48 93.53 o 11 3 0 49.69 144.57 65.07 o 12 3 0 368.00 360.92 64.56 o 13 3 0 46.75 123.28 61.56 o 0 4 0 1748.45 2139.56 128.94 o 1 4 0 41.00 38.71 77.85 o 2 4 0 10607.01 11151.33 528.22 o 3 4 0 712.81 682.03 76.26 o 4 4 0 2714.43 2493.02 140.10 o 5 4 0 166.63 167.16 51.11 o 6 4 0 2505.56 2146.96 116.16 o 7 4 0 20.87 23.57 65.47 o 8 4 0 646.75 573.56 68.55 o 9 4 0 399.25 347.99 66.52 o 10 4 0 15.33 71.82 63.43 o 11 4 0 414.09 339.88 73.23 o 12 4 0 475.14 545.21 76.20 o 13 4 0 2.15 -6.94 44.55 o 1 5 0 9866.45 10408.36 382.09 o 2 5 0 19.45 -9.69 59.42 o 3 5 0 2925.42 3184.09 285.38 o 4 5 0 262.68 238.34 66.63 o 5 5 0 609.19 576.75 60.25 o 6 5 0 136.41 84.25 48.23 o 7 5 0 575.91 538.46 48.66 o 8 5 0 253.44 243.13 48.57 o 9 5 0 6.97 33.26 44.92 o 10 5 0 146.77 162.76 44.25 o 11 5 0 1665.23 1536.46 118.57 o 12 5 0 11.78 50.38 53.58 o 13 5 0 52.91 59.22 45.36 o 0 6 0 146.81 184.13 95.45 o 1 6 0 677.91 804.85 55.29 o 2 6 0 1587.91 1625.40 73.01 o 3 6 0 13740.16 15418.52 732.48 o 4 6 0 748.92 730.74 64.42 o 5 6 0 826.33 882.36 62.26 o 6 6 0 537.01 457.66 51.57 o 7 6 0 1255.05 1106.56 54.65 o 8 6 0 133.94 124.89 49.06 o 9 6 0 402.02 335.67 49.83 o 10 6 0 215.37 171.09 47.01 o 11 6 0 4.64 -3.38 51.59 o 12 6 0 28.59 30.20 55.21 o 13 6 0 5.82 38.29 44.38 o 1 7 0 456.53 518.46 49.88 o 2 7 0 2736.16 2977.03 187.18 o 3 7 0 450.40 483.77 54.30 o 4 7 0 467.14 465.41 64.40 o 5 7 0 4.47 3.09 53.87 o 6 7 0 474.62 486.37 52.85 o 7 7 0 123.44 136.21 49.83 o 8 7 0 442.60 388.80 50.57 o 9 7 0 432.17 456.85 48.94 o 10 7 0 1112.84 988.92 53.92 o 11 7 0 4.22 32.17 49.34 o 12 7 0 32.86 82.81 47.90 o 0 8 0 3221.61 3362.56 273.01 o 1 8 0 1394.90 1498.02 54.65 o 2 8 0 339.22 415.06 47.95 o 3 8 0 293.28 344.33 51.45 o 4 8 0 35.52 110.53 58.40 o 5 8 0 147.24 105.06 48.07 o 6 8 0 2237.26 2181.90 73.31 o 7 8 0 164.92 214.87 51.15 o 8 8 0 3.20 58.84 53.83 o 9 8 0 128.20 128.59 49.38 o 10 8 0 447.52 434.51 54.66 o 11 8 0 1.99 40.04 50.05 o 12 8 0 81.88 67.22 46.14 o 1 9 0 921.67 869.55 47.01 o 2 9 0 6.79 95.64 48.18 o 3 9 0 1939.86 1861.45 95.33 o 4 9 0 37.52 66.35 41.15 o 5 9 0 54.59 89.98 56.21 o 6 9 0 146.77 179.52 48.78 o 7 9 0 620.40 579.57 53.29 o 8 9 0 8.05 57.32 53.70 o 9 9 0 410.34 417.08 54.28 o 10 9 0 1.87 59.68 48.75 o 11 9 0 275.71 220.82 50.77 o 12 9 0 45.24 94.06 50.92 o 0 10 0 2048.30 2243.33 235.87 o 1 10 0 254.73 286.24 53.29 o 2 10 0 35.61 59.56 42.58 o 3 10 0 23.11 -7.23 38.33 o 4 10 0 0.70 43.49 37.86 o 5 10 0 284.56 236.92 53.44 o 6 10 0 34.46 104.89 57.63 o 7 10 0 38.24 62.76 52.73 o 8 10 0 492.93 401.43 51.29 o 9 10 0 155.46 179.99 51.39 o 10 10 0 31.82 78.74 53.51 o 11 10 0 9.42 18.58 50.67 o 1 11 0 25.93 13.39 51.21 o 2 11 0 281.17 317.00 44.05 o 3 11 0 0.11 58.73 41.87 o 4 11 0 2458.59 2556.52 80.84 o 5 11 0 52.41 53.90 50.98 o 6 11 0 471.34 467.82 62.63 o 7 11 0 86.58 71.71 55.04 o 8 11 0 951.49 896.01 61.11 o 9 11 0 62.86 101.61 55.77 o 10 11 0 49.21 34.40 51.77 o 11 11 0 27.49 27.37 47.87 o 0 12 0 257.64 332.19 75.13 o 1 12 0 4327.01 4706.38 326.50 o 2 12 0 705.16 814.46 65.03 o 3 12 0 766.33 796.18 47.51 o 4 12 0 375.19 381.83 40.54 o 5 12 0 585.51 669.92 57.14 o 6 12 0 39.00 71.11 50.10 o 7 12 0 82.30 110.18 51.36 o 8 12 0 14.61 68.12 63.64 o 9 12 0 266.54 244.65 58.00 o 10 12 0 28.24 52.12 52.46 o 1 13 0 84.80 71.19 53.27 o 2 13 0 1.86 26.42 50.91 o 3 13 0 406.53 419.04 41.79 o 4 13 0 93.12 143.48 39.68 o 5 13 0 12.99 28.70 47.99 o 6 13 0 9.17 53.23 52.70 o 7 13 0 0.01 21.48 54.74 o 8 13 0 11.70 20.65 51.83 o 9 13 0 1.67 -10.06 54.45 o 10 13 0 0.01 158.50 120.25 o 0 14 0 451.71 474.41 67.87 o 1 14 0 94.09 80.66 47.97 o 2 14 0 313.99 347.08 50.91 o 3 14 0 6.75 29.44 51.04 o 4 14 0 17.24 13.68 37.31 o 5 14 0 9.01 4.53 50.57 o 6 14 0 0.02 51.84 74.84 o 7 14 0 142.85 143.20 53.31 o 8 14 0 5.23 21.03 55.42 o 9 14 0 66.95 127.53 54.52 o 1 15 0 0.32 89.06 49.74 o 2 15 0 106.68 106.04 51.55 o 3 15 0 0.06 24.58 45.70 o 4 15 0 321.75 466.23 90.96 o 5 15 0 57.31 87.63 81.69 o 6 15 0 124.16 125.99 66.13 o 7 15 0 57.05 25.70 54.98 o 8 15 0 86.19 64.01 47.05 o 0 16 0 4.37 59.27 64.26 o 1 16 0 405.84 521.91 57.09 o 2 16 0 0.64 7.39 48.73 o 3 16 0 127.73 123.13 49.33 o 4 16 0 18.98 57.04 43.06 o 5 16 0 389.84 433.97 71.28 o 6 16 0 21.39 117.42 50.73 o 7 16 0 619.74 616.76 81.85 o 1 17 0 50.01 38.39 47.75 o 2 17 0 327.95 418.89 51.06 o 3 17 0 21.54 51.66 51.23 o 4 17 0 3.31 31.21 44.38 o 5 17 0 43.02 75.79 56.62 o 6 17 0 37.13 38.15 57.62 o 0 18 0 198.13 246.91 78.29 o 1 18 0 35.66 97.44 46.68 o 2 18 0 80.13 111.35 47.76 o 3 18 0 11.35 76.64 42.66 o 4 18 0 106.17 118.35 41.48 o 1 19 0 34.34 16.54 52.01 o -14 1 1 65.92 218.81 154.57 o -13 1 1 98.25 142.18 66.93 o -12 1 1 13.50 58.70 72.87 o -11 1 1 1.42 6.34 53.76 o -10 1 1 103.96 65.05 63.45 o -9 1 1 1307.22 1205.71 151.12 o -8 1 1 743.05 731.54 118.83 o -7 1 1 84.80 81.76 122.73 o -6 1 1 2805.74 2665.72 148.29 o -5 1 1 776.79 743.51 146.32 o -4 1 1 3235.74 3123.38 162.15 o -3 1 1 5064.48 5364.78 182.26 o -2 1 1 85.46 56.53 121.25 o -1 1 1 278.67 521.93 184.68 o 1 1 1 1972.14 2121.04 102.43 o 2 1 1 6676.71 7029.10 125.20 o 3 1 1 1634.47 1640.72 90.52 o 4 1 1 5752.64 5763.78 140.94 o 5 1 1 1402.02 1487.27 72.97 o 6 1 1 1970.30 2095.69 103.38 o 7 1 1 1363.17 1395.20 149.55 o 8 1 1 525.57 460.09 69.38 o 9 1 1 23.18 51.83 63.15 o 10 1 1 65.17 118.93 69.16 o 11 1 1 84.34 124.50 71.17 o 12 1 1 117.46 194.26 73.16 o 13 1 1 6.72 84.54 71.60 o -13 2 1 52.55 87.08 70.12 o -12 2 1 223.60 140.74 57.76 o -11 2 1 2.29 28.45 55.63 o -10 2 1 322.18 323.50 77.65 o -9 2 1 427.14 562.96 111.46 o -8 2 1 7.20 252.21 110.29 o -7 2 1 353.70 385.79 125.47 o -6 2 1 411.21 302.53 144.45 o -5 2 1 1005.24 1019.58 143.95 o -4 2 1 614.83 501.67 130.50 o -3 2 1 3784.53 3680.80 223.61 o -2 2 1 111.06 60.64 114.40 o -1 2 1 1080.54 873.81 114.88 o 0 2 1 58.18 77.37 78.42 o 1 2 1 2132.07 2488.00 90.99 o 2 2 1 58.58 50.79 69.37 o 3 2 1 1459.22 1600.76 73.81 o 4 2 1 13.39 114.83 109.73 o 5 2 1 178.37 131.14 62.17 o 6 2 1 1.79 123.35 169.63 o 7 2 1 1838.55 1730.51 135.50 o 8 2 1 46.39 234.19 75.46 o 9 2 1 0.40 90.70 70.00 o 10 2 1 120.73 234.03 70.59 o 11 2 1 1061.63 1031.74 74.51 o 12 2 1 2.71 232.49 72.58 o 13 2 1 95.75 183.95 105.81 o -13 3 1 653.41 501.67 59.74 o -12 3 1 35.76 28.97 53.46 o -11 3 1 138.79 124.18 52.93 o -10 3 1 1174.56 1110.82 64.80 o -9 3 1 284.64 222.04 70.46 o -8 3 1 84.71 184.91 67.53 o -7 3 1 31.14 46.99 116.18 o -6 3 1 587.68 484.49 133.61 o -5 3 1 0.79 9.17 136.01 o -4 3 1 2035.55 1826.93 132.87 o -3 3 1 127.55 52.07 113.04 o -2 3 1 213.19 175.93 116.50 o -1 3 1 9.47 24.05 84.49 o 0 3 1 2.91 27.39 72.49 o 1 3 1 1468.38 1650.05 73.64 o 2 3 1 1947.33 2172.11 84.42 o 3 3 1 85.08 76.07 60.93 o 4 3 1 761.03 643.74 60.91 o 5 3 1 289.31 322.11 50.63 o 6 3 1 18.08 20.21 57.18 o 7 3 1 12.14 215.74 78.77 o 8 3 1 3359.55 3125.15 94.60 o 9 3 1 341.10 349.84 78.29 o 10 3 1 178.64 247.78 77.35 o 11 3 1 1050.11 950.12 85.03 o 12 3 1 94.86 68.27 47.71 o 13 3 1 3.74 35.73 47.05 o -13 4 1 7.31 67.03 57.88 o -12 4 1 26.45 40.18 55.62 o -11 4 1 74.85 154.11 59.11 o -10 4 1 8.49 0.42 58.56 o -9 4 1 152.35 119.70 68.24 o -8 4 1 175.68 149.10 69.10 o -7 4 1 188.67 229.23 116.24 o -6 4 1 18.91 30.46 125.15 o -5 4 1 24.69 57.18 135.90 o -4 4 1 913.52 829.45 123.46 o -3 4 1 1168.40 1104.71 72.05 o -2 4 1 168.87 141.18 68.73 o -1 4 1 112.42 95.86 59.18 o 0 4 1 1295.40 1292.67 74.71 o 1 4 1 689.03 652.79 63.07 o 2 4 1 2497.77 2760.35 124.58 o 3 4 1 446.69 470.43 52.23 o 4 4 1 138.67 84.31 60.03 o 5 4 1 331.93 368.99 55.51 o 6 4 1 383.37 397.97 60.39 o 7 4 1 148.52 96.17 55.73 o 8 4 1 206.83 264.66 60.88 o 9 4 1 2.65 34.69 53.94 o 10 4 1 126.04 158.72 51.70 o 11 4 1 47.17 48.53 52.15 o 12 4 1 7.49 76.83 48.14 o 13 4 1 71.55 39.64 52.64 o -13 5 1 131.63 57.06 59.40 o -12 5 1 22.85 -32.69 57.83 o -11 5 1 877.29 860.26 64.00 o -10 5 1 33.47 49.60 57.56 o -9 5 1 20.34 14.75 71.59 o -8 5 1 5.71 52.39 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46.50 o 1 6 1 5768.83 6255.42 258.44 o 2 6 1 3135.54 3832.33 118.22 o 3 6 1 1498.48 1723.26 55.67 o 4 6 1 318.59 389.81 44.09 o 5 6 1 6073.65 6095.92 365.12 o 6 6 1 419.42 441.04 60.96 o 7 6 1 1195.70 1105.83 79.90 o 8 6 1 4.25 18.73 57.23 o 9 6 1 34.78 94.44 55.13 o 10 6 1 222.94 272.23 53.69 o 11 6 1 56.44 73.46 51.17 o 12 6 1 21.14 77.21 54.07 o -13 7 1 64.07 140.52 178.66 o -12 7 1 0.25 7.39 63.77 o -11 7 1 163.86 124.54 42.84 o -10 7 1 779.74 688.40 59.84 o -9 7 1 419.79 354.22 45.79 o -8 7 1 195.65 164.21 47.11 o -7 7 1 662.46 617.29 49.94 o -6 7 1 71.53 103.82 46.53 o -5 7 1 103.31 132.91 44.66 o -4 7 1 2679.40 2539.58 162.22 o -3 7 1 1.00 9.72 59.44 o -2 7 1 1087.35 1194.10 53.21 o -1 7 1 137.68 209.71 47.92 o 0 7 1 5400.57 5719.28 250.33 o 1 7 1 429.46 453.72 58.54 o 2 7 1 1560.97 1646.98 55.03 o 3 7 1 130.36 132.19 45.14 o 4 7 1 73.01 89.57 37.70 o 5 7 1 138.94 174.99 59.37 o 6 7 1 133.65 189.96 56.47 o 7 7 1 87.84 104.75 58.44 o 8 7 1 2166.50 2146.51 74.05 o 9 7 1 286.82 305.53 52.94 o 10 7 1 161.09 146.99 53.76 o 11 7 1 106.72 116.62 53.00 o 12 7 1 37.62 55.66 50.08 o -12 8 1 63.98 90.21 43.11 o -11 8 1 13.01 -23.27 44.61 o -10 8 1 59.26 64.76 42.67 o -9 8 1 104.74 107.13 44.48 o -8 8 1 800.16 682.28 75.33 o -7 8 1 150.27 124.86 47.50 o -6 8 1 10.26 70.78 42.67 o -5 8 1 84.15 100.50 46.84 o -4 8 1 13.04 30.61 45.75 o -3 8 1 31.70 24.30 50.92 o -2 8 1 3376.70 3197.85 106.83 o -1 8 1 1134.39 1158.32 50.70 o 0 8 1 3185.13 3366.64 150.71 o 1 8 1 226.55 354.26 53.88 o 2 8 1 406.31 408.14 51.46 o 3 8 1 16.99 31.45 41.63 o 4 8 1 527.99 523.01 39.61 o 5 8 1 1000.72 1138.16 55.72 o 6 8 1 1705.81 1892.31 71.05 o 7 8 1 2.89 30.79 54.57 o 8 8 1 59.52 107.32 54.44 o 9 8 1 21.41 52.93 52.42 o 10 8 1 87.24 99.16 55.27 o 11 8 1 11.14 67.63 55.05 o 12 8 1 414.48 310.54 53.71 o -12 9 1 3.14 42.33 44.40 o -11 9 1 5.43 12.67 42.21 o -10 9 1 2.71 22.91 43.46 o -9 9 1 1000.81 1014.46 51.67 o -8 9 1 310.65 298.60 47.44 o -7 9 1 224.64 281.42 52.82 o -6 9 1 146.48 117.49 50.21 o -5 9 1 126.32 145.45 47.70 o -4 9 1 22.79 19.39 48.44 o -3 9 1 1061.08 950.02 59.62 o -2 9 1 181.34 159.56 38.62 o -1 9 1 1.50 25.49 39.77 o 0 9 1 16.82 53.29 41.51 o 1 9 1 1307.77 1250.14 57.03 o 2 9 1 70.19 55.78 44.32 o 3 9 1 254.22 255.67 40.16 o 4 9 1 11.10 21.01 37.17 o 5 9 1 165.71 225.11 52.22 o 6 9 1 60.82 105.88 50.30 o 7 9 1 2214.45 2224.76 70.97 o 8 9 1 13.04 80.44 54.13 o 9 9 1 37.93 66.61 54.68 o 10 9 1 1.43 22.13 53.41 o 11 9 1 65.25 61.60 54.22 o -11 10 1 17.74 124.31 47.04 o -10 10 1 0.61 44.76 45.15 o -9 10 1 40.63 61.79 47.33 o -8 10 1 15.60 27.75 43.70 o -7 10 1 69.74 87.31 50.99 o -6 10 1 526.29 480.32 54.17 o -5 10 1 133.24 120.22 51.07 o -4 10 1 44.35 37.29 54.26 o -3 10 1 0.28 43.49 40.77 o -2 10 1 187.75 187.23 39.40 o -1 10 1 2494.54 2618.34 119.22 o 0 10 1 77.72 81.26 40.71 o 1 10 1 84.84 87.59 44.06 o 2 10 1 7.84 23.20 45.44 o 3 10 1 155.31 136.64 37.25 o 4 10 1 257.45 278.32 40.26 o 5 10 1 116.04 145.67 52.43 o 6 10 1 26.47 29.09 51.26 o 7 10 1 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