#------------------------------------------------------------------------------ #$Date: 2018-01-24 08:31:29 +0200 (Wed, 24 Jan 2018) $ #$Revision: 205535 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020966.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_2020966 _cell_angle_alpha 90.000 _cell_angle_beta 95.674 _cell_angle_gamma 90.000 _cell_length_a 10.2810 _cell_length_b 23.5073 _cell_length_c 12.3557 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.8371 _cod_data_source_file fn3256Isup3.hkl _cod_data_source_block I _shelx_title ' exp_1429 in P21/c # 14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.86 _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 1 0 0 6450.99 6722.03 123.70 o 2 0 0 9390.81 10548.79 201.21 o 3 0 0 6992.38 7261.89 165.52 o 4 0 0 2157.40 2189.74 54.70 o 5 0 0 2396.01 2472.04 84.73 o 6 0 0 1246.58 1709.88 76.07 o 7 0 0 82.02 146.12 29.69 o 8 0 0 361.24 358.09 52.23 o 9 0 0 5616.81 6006.60 110.69 o 10 0 0 93.18 154.03 29.67 o 11 0 0 8446.28 8483.36 217.13 o 12 0 0 691.47 753.18 44.98 o 1 1 0 47920.92 50902.43 792.46 o 2 1 0 4763.38 4357.82 78.89 o 3 1 0 4875.56 4801.96 79.09 o 4 1 0 14.31 8.59 7.61 o 5 1 0 5510.86 5767.03 101.96 o 6 1 0 1575.47 1654.56 53.11 o 7 1 0 4515.44 4497.73 102.85 o 8 1 0 1214.12 1248.72 38.60 o 9 1 0 523.36 534.75 21.60 o 10 1 0 4505.52 4781.31 144.01 o 11 1 0 402.87 479.91 31.71 o 12 1 0 2801.47 2848.80 65.61 o 0 2 0 24615.34 28530.56 449.05 o 1 2 0 884.03 1128.01 35.31 o 2 2 0 17441.05 17937.57 318.24 o 3 2 0 1900.33 1880.07 33.96 o 4 2 0 5156.82 5070.10 60.90 o 5 2 0 4416.87 4335.82 85.56 o 6 2 0 4428.57 4815.82 98.80 o 7 2 0 242.00 215.18 51.67 o 8 2 0 23.42 14.97 8.00 o 9 2 0 2367.01 2338.86 49.68 o 10 2 0 88.22 92.54 14.18 o 11 2 0 3977.57 4085.52 108.80 o 12 2 0 18.51 39.22 12.66 o 1 3 0 22990.21 24372.76 400.90 o 2 3 0 58.54 102.15 11.47 o 3 3 0 11992.96 11571.38 157.60 o 4 3 0 670.85 619.83 22.62 o 5 3 0 5201.94 5160.77 171.85 o 6 3 0 4215.65 4530.74 95.56 o 7 3 0 1679.12 1596.19 101.63 o 8 3 0 396.75 370.49 20.83 o 9 3 0 135.66 139.08 12.91 o 10 3 0 1866.11 2003.84 58.96 o 11 3 0 148.02 149.02 22.23 o 12 3 0 2820.11 2993.56 97.07 o 0 4 0 36805.01 37487.24 426.25 o 1 4 0 384.06 240.91 13.42 o 2 4 0 7282.50 8303.24 114.97 o 3 4 0 1697.03 1782.18 31.91 o 4 4 0 8797.19 8936.63 128.63 o 5 4 0 2967.74 3296.62 73.10 o 6 4 0 1329.99 1393.99 49.12 o 7 4 0 768.76 763.79 74.15 o 8 4 0 0.09 -7.21 8.16 o 9 4 0 1245.09 1279.22 35.64 o 10 4 0 1.58 7.25 9.72 o 11 4 0 2820.00 2820.46 75.16 o 12 4 0 2.25 1.93 9.02 o 1 5 0 47910.99 49493.49 562.64 o 2 5 0 48780.31 46928.71 431.99 o 3 5 0 7996.70 7915.32 106.45 o 4 5 0 3150.55 3076.92 148.98 o 5 5 0 964.26 970.83 37.49 o 6 5 0 4228.56 4220.44 114.81 o 7 5 0 9.73 5.95 10.17 o 8 5 0 3230.00 3184.82 63.87 o 9 5 0 12.54 26.45 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2140.88 2192.78 99.64 o 8 8 0 2304.45 2325.26 62.89 o 9 8 0 905.69 902.82 47.18 o 10 8 0 23.26 -7.28 10.39 o 11 8 0 5.03 1.45 8.39 o 1 9 0 26.38 19.96 4.80 o 2 9 0 9502.24 8558.08 90.39 o 3 9 0 1813.81 1983.13 66.13 o 4 9 0 117.70 78.24 17.40 o 5 9 0 3600.59 3329.09 110.24 o 6 9 0 950.23 899.71 58.66 o 7 9 0 1596.14 1674.75 65.83 o 8 9 0 255.78 215.58 19.60 o 9 9 0 212.64 175.39 21.61 o 10 9 0 257.91 222.81 22.72 o 11 9 0 1.90 0.21 12.59 o 0 10 0 1736.03 1569.48 54.22 o 1 10 0 1849.09 1856.73 35.15 o 2 10 0 4631.91 4619.68 75.32 o 3 10 0 269.69 202.65 22.33 o 4 10 0 43.34 72.41 17.40 o 5 10 0 248.71 323.35 33.92 o 6 10 0 616.18 733.82 53.62 o 7 10 0 430.39 423.18 25.38 o 8 10 0 378.70 362.52 24.70 o 9 10 0 585.89 588.30 37.33 o 10 10 0 853.94 826.82 64.30 o 11 10 0 11.37 11.21 11.92 o 1 11 0 418.92 488.02 40.27 o 2 11 0 5015.55 5329.79 72.73 o 3 11 0 7.11 29.99 11.60 o 4 11 0 4213.92 4174.17 120.90 o 5 11 0 340.00 260.16 31.68 o 6 11 0 1359.41 1327.20 73.59 o 7 11 0 80.61 79.34 15.38 o 8 11 0 255.60 244.72 24.97 o 9 11 0 1073.65 1122.46 49.86 o 10 11 0 0.19 -10.34 10.34 o 11 11 0 0.19 -6.97 6.97 o 0 12 0 69.70 78.21 16.55 o 1 12 0 163.49 187.43 16.69 o 2 12 0 21.15 70.82 10.63 o 3 12 0 1668.99 1659.11 64.68 o 4 12 0 4778.98 4644.47 131.86 o 5 12 0 187.64 176.79 27.13 o 6 12 0 383.67 387.81 41.01 o 7 12 0 2644.57 2663.32 66.87 o 8 12 0 11.69 8.31 16.83 o 9 12 0 6.32 -10.79 13.62 o 10 12 0 4.61 7.47 6.63 o 11 12 0 163.99 159.85 21.10 o 1 13 0 39.97 50.27 9.92 o 2 13 0 23.86 10.22 12.35 o 3 13 0 0.92 12.67 13.00 o 4 13 0 1242.60 1245.64 71.13 o 5 13 0 27.01 17.22 10.18 o 6 13 0 3.33 14.11 9.62 o 7 13 0 204.96 205.62 24.09 o 8 13 0 14.95 -9.23 19.54 o 9 13 0 290.95 233.94 32.78 o 10 13 0 4.44 30.04 10.42 o 0 14 0 68.99 70.08 15.70 o 1 14 0 991.77 893.32 35.69 o 2 14 0 3.23 4.28 11.52 o 3 14 0 2009.18 1861.58 85.09 o 4 14 0 12.32 9.40 15.84 o 5 14 0 2047.01 1867.70 94.25 o 6 14 0 797.46 694.19 41.48 o 7 14 0 665.80 594.09 55.08 o 8 14 0 96.87 78.18 20.81 o 9 14 0 71.77 69.29 15.79 o 10 14 0 21.12 17.83 8.31 o 1 15 0 69.95 65.39 12.22 o 2 15 0 578.89 681.63 49.18 o 3 15 0 452.28 413.48 41.57 o 4 15 0 794.08 680.40 56.31 o 5 15 0 345.03 358.64 40.28 o 6 15 0 207.28 218.35 26.23 o 7 15 0 762.72 751.99 59.35 o 8 15 0 1.67 -16.32 19.33 o 9 15 0 66.67 93.21 15.49 o 10 15 0 21.05 21.75 8.14 o 0 16 0 2644.09 2814.24 102.96 o 1 16 0 138.09 155.57 25.12 o 2 16 0 2.88 14.30 13.21 o 3 16 0 175.76 157.29 28.19 o 4 16 0 1307.74 1215.22 77.25 o 5 16 0 1258.43 1297.74 91.08 o 6 16 0 723.86 722.79 34.19 o 7 16 0 261.61 317.95 40.02 o 8 16 0 590.34 505.46 106.57 o 9 16 0 6.56 13.23 9.49 o 10 16 0 22.69 20.35 9.40 o 1 17 0 633.03 704.05 52.70 o 2 17 0 407.37 371.42 40.01 o 3 17 0 318.01 255.02 24.91 o 4 17 0 42.80 5.34 22.30 o 5 17 0 463.86 405.93 26.85 o 6 17 0 1501.93 1386.32 48.54 o 7 17 0 47.82 58.77 14.14 o 8 17 0 199.84 236.21 22.93 o 9 17 0 823.50 924.24 63.57 o 0 18 0 11.47 13.28 11.94 o 1 18 0 376.17 344.98 38.07 o 2 18 0 58.83 57.25 14.44 o 3 18 0 5.43 -4.99 18.32 o 4 18 0 953.22 881.03 47.87 o 5 18 0 8.12 -16.55 24.93 o 6 18 0 6.66 -17.03 17.03 o 7 18 0 200.57 277.57 39.81 o 8 18 0 205.43 211.90 19.98 o 9 18 0 13.07 6.45 12.36 o 1 19 0 1196.72 1213.02 42.74 o 2 19 0 512.67 465.10 33.61 o 3 19 0 0.01 0.73 19.99 o 4 19 0 2753.44 2717.18 87.57 o 5 19 0 823.37 753.29 86.52 o 6 19 0 504.78 455.80 36.68 o 7 19 0 455.32 434.90 30.12 o 8 19 0 4.59 3.87 14.44 o 9 19 0 40.24 68.30 16.11 o 0 20 0 6995.84 7530.59 213.98 o 1 20 0 5.55 11.58 8.40 o 2 20 0 609.66 581.62 38.11 o 3 20 0 586.19 539.20 37.64 o 4 20 0 202.05 188.03 33.36 o 5 20 0 78.62 83.39 24.82 o 6 20 0 782.45 715.30 81.48 o 7 20 0 3.26 -4.01 9.77 o 8 20 0 229.91 206.50 27.02 o 1 21 0 833.00 827.74 44.55 o 2 21 0 1928.90 1955.88 102.05 o 3 21 0 15.88 35.84 22.31 o 4 21 0 410.31 418.31 47.86 o 5 21 0 80.19 46.64 20.99 o 6 21 0 74.40 49.79 12.63 o 7 21 0 709.45 780.22 36.13 o 8 21 0 92.28 132.25 20.03 o 0 22 0 624.70 621.74 38.42 o 1 22 0 1384.25 1306.44 46.09 o 2 22 0 155.11 152.09 32.59 o 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11 3 1 92.23 79.59 13.92 o 12 3 1 414.19 525.92 36.58 o -12 4 1 1254.63 1383.64 62.90 o -11 4 1 383.90 444.39 55.01 o -10 4 1 15.10 -3.05 10.65 o -9 4 1 328.07 252.05 17.87 o -8 4 1 1000.65 997.52 33.89 o -7 4 1 205.63 180.44 20.92 o -6 4 1 573.48 738.47 34.96 o -5 4 1 431.92 443.31 31.86 o -4 4 1 45.25 38.63 7.12 o -3 4 1 207.09 122.73 11.37 o -2 4 1 1352.09 1433.94 33.35 o -1 4 1 12599.21 13659.59 252.51 o 0 4 1 1.44 6.55 4.23 o 1 4 1 16013.28 17490.49 295.29 o 2 4 1 2457.12 2540.94 38.63 o 3 4 1 8749.37 9164.34 109.52 o 4 4 1 661.74 596.93 35.39 o 5 4 1 35.24 32.47 9.77 o 6 4 1 3435.91 3886.30 89.34 o 7 4 1 6.38 15.40 10.47 o 8 4 1 1.31 4.40 7.08 o 9 4 1 15.75 39.93 10.74 o 10 4 1 86.36 75.13 12.27 o 11 4 1 56.73 46.37 18.62 o -12 5 1 15.83 31.66 13.46 o -11 5 1 1722.88 1723.74 84.64 o -10 5 1 674.04 757.87 48.80 o -9 5 1 869.78 810.13 37.34 o -8 5 1 67.31 41.26 8.85 o -7 5 1 226.69 174.96 18.94 o -6 5 1 717.29 662.32 33.77 o -5 5 1 28.06 20.71 9.36 o -4 5 1 554.32 637.53 22.71 o -3 5 1 121.11 134.41 7.51 o -2 5 1 19370.71 18701.83 231.75 o -1 5 1 5853.48 5154.34 79.09 o 0 5 1 3980.74 3930.43 67.09 o 1 5 1 1809.92 1857.27 56.56 o 2 5 1 1212.71 1031.42 26.03 o 3 5 1 4217.04 3767.23 52.11 o 4 5 1 9177.51 10802.79 156.52 o 5 5 1 4100.33 3884.58 92.20 o 6 5 1 820.14 789.41 37.72 o 7 5 1 343.14 355.36 27.87 o 8 5 1 291.71 273.18 18.42 o 9 5 1 341.27 383.23 31.54 o 10 5 1 201.24 146.38 20.00 o 11 5 1 23.42 21.98 12.60 o -11 6 1 174.22 162.87 19.23 o -10 6 1 977.91 993.23 48.78 o -9 6 1 1707.41 1653.48 65.13 o -8 6 1 12.70 4.14 9.46 o -7 6 1 2219.88 2062.62 77.66 o -6 6 1 636.89 632.20 66.13 o -5 6 1 1564.72 1576.96 60.82 o -4 6 1 709.92 941.71 65.88 o -3 6 1 881.82 899.52 18.70 o -2 6 1 17079.78 18395.58 232.39 o -1 6 1 21456.25 21632.45 218.91 o 0 6 1 1474.22 1715.16 55.58 o 1 6 1 3223.89 3191.86 46.46 o 2 6 1 91.19 56.74 9.13 o 3 6 1 2524.30 2587.78 45.77 o 4 6 1 3813.29 3348.20 69.41 o 5 6 1 4.47 10.21 10.96 o 6 6 1 4380.80 4531.34 131.37 o 7 6 1 1.92 5.57 12.94 o 8 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