#------------------------------------------------------------------------------ #$Date: 2016-11-05 04:01:22 +0200 (Sat, 05 Nov 2016) $ #$Revision: 187828 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020657.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_2020657 _cell_angle_alpha 90.000 _cell_angle_beta 105.115 _cell_angle_gamma 90.000 _cell_length_a 13.7727 _cell_length_b 8.5843 _cell_length_c 20.5752 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.7783 _cod_data_source_file yo3023Isup3.hkl _cod_data_source_block I _shelx_title ' cm34rsa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.76 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 40957.80 41101.29 1213.80 o 4 0 0 16524.09 19034.16 689.20 o 6 0 0 445.18 463.20 39.18 o 8 0 0 1327.40 1481.96 93.76 o 10 0 0 6898.98 6491.47 248.85 o 12 0 0 3337.88 3095.45 131.09 o 14 0 0 1641.17 1570.59 81.07 o 16 0 0 107.68 83.14 31.49 o 1 1 0 11721.61 11665.97 243.37 o 2 1 0 1520.66 1498.53 24.12 o 3 1 0 89110.83 89081.38 1311.93 o 4 1 0 340.63 403.40 10.43 o 5 1 0 75.04 81.33 4.23 o 6 1 0 72.60 74.73 6.61 o 7 1 0 3520.27 3571.68 96.76 o 8 1 0 816.48 775.31 40.57 o 9 1 0 10398.35 10601.36 322.64 o 10 1 0 485.83 518.57 34.49 o 11 1 0 130.31 128.83 18.30 o 12 1 0 651.23 652.20 36.23 o 13 1 0 2937.70 2998.89 106.87 o 14 1 0 403.46 430.73 28.98 o 15 1 0 354.00 316.02 27.02 o 16 1 0 31.39 49.04 16.90 o 17 1 0 0.60 -3.41 37.08 o 0 2 0 68214.52 64892.52 3520.83 o 1 2 0 69649.84 69502.98 1340.44 o 2 2 0 40391.48 41662.79 784.09 o 3 2 0 3816.15 4036.34 88.18 o 4 2 0 98.88 73.54 4.93 o 5 2 0 114.95 93.99 5.38 o 6 2 0 1528.03 1642.79 34.94 o 7 2 0 352.72 411.77 12.59 o 8 2 0 35.02 40.35 6.52 o 9 2 0 2723.45 2880.20 71.76 o 10 2 0 2787.83 2652.77 76.70 o 11 2 0 5474.43 5538.47 320.03 o 12 2 0 752.99 672.77 38.57 o 13 2 0 24.59 39.07 16.20 o 14 2 0 262.76 265.14 27.88 o 15 2 0 391.75 410.53 35.74 o 16 2 0 66.40 81.22 19.19 o 1 3 0 1851.97 1966.57 78.07 o 2 3 0 43372.65 44114.83 917.80 o 3 3 0 3453.97 3441.50 116.47 o 4 3 0 13684.29 14024.26 294.69 o 5 3 0 746.98 747.63 22.89 o 6 3 0 30.92 42.12 7.04 o 7 3 0 211.60 215.88 12.04 o 8 3 0 9481.56 9379.96 219.36 o 9 3 0 57.22 36.74 6.74 o 10 3 0 2164.27 2281.07 68.57 o 11 3 0 492.19 462.54 32.30 o 12 3 0 2148.40 2197.90 83.21 o 13 3 0 134.59 104.61 20.11 o 14 3 0 748.97 823.30 50.86 o 15 3 0 121.54 126.76 23.53 o 16 3 0 0.65 4.40 17.03 o 0 4 0 2963.13 2907.08 77.66 o 1 4 0 45524.21 46473.62 1059.15 o 2 4 0 214.59 226.25 11.21 o 3 4 0 184.59 175.07 8.87 o 4 4 0 283.19 297.92 15.72 o 5 4 0 3104.82 3152.68 70.97 o 6 4 0 326.96 356.13 17.42 o 7 4 0 276.36 298.75 15.27 o 8 4 0 43.19 33.00 8.38 o 9 4 0 3167.66 3176.05 81.03 o 10 4 0 480.69 541.19 26.73 o 11 4 0 6806.49 6299.95 207.17 o 12 4 0 139.99 166.96 22.36 o 13 4 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o 3 7 0 3449.23 3277.86 123.62 o 4 7 0 81.13 79.14 13.58 o 5 7 0 12.76 16.05 13.09 o 6 7 0 312.74 312.75 24.70 o 7 7 0 879.51 909.97 33.78 o 8 7 0 5.70 0.38 9.65 o 9 7 0 865.49 854.73 33.87 o 10 7 0 3.93 -11.38 11.38 o 11 7 0 12.30 -9.50 17.08 o 12 7 0 17.90 -12.22 18.51 o 13 7 0 363.35 421.29 40.91 o 0 8 0 12344.86 13290.92 497.70 o 1 8 0 93.98 75.97 15.65 o 2 8 0 4758.69 4706.16 134.31 o 3 8 0 493.41 498.40 29.17 o 4 8 0 30.28 36.61 13.53 o 5 8 0 230.05 211.01 22.72 o 6 8 0 30.94 17.88 16.27 o 7 8 0 175.81 139.41 18.82 o 8 8 0 77.77 101.96 16.81 o 9 8 0 64.28 43.54 14.21 o 10 8 0 767.98 859.63 42.99 o 11 8 0 178.00 146.16 27.37 o 1 9 0 630.31 641.91 36.17 o 2 9 0 555.03 471.21 30.81 o 3 9 0 795.14 778.46 37.93 o 4 9 0 12.16 10.92 14.41 o 5 9 0 633.70 617.20 40.63 o 6 9 0 9.77 10.71 14.48 o 7 9 0 393.45 529.61 75.34 o 8 9 0 133.96 140.24 20.15 o 9 9 0 319.57 350.66 29.29 o 0 10 0 791.77 978.49 63.24 o 1 10 0 985.65 930.41 43.71 o 2 10 0 534.10 484.12 33.28 o 3 10 0 0.36 -13.86 13.86 o 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75.85 o -4 1 1 18197.96 18673.17 351.48 o -3 1 1 7285.43 7914.28 122.74 o -2 1 1 29639.73 30623.26 449.01 o -1 1 1 3.99 -2.67 2.67 o 1 1 1 3616.34 3532.37 91.66 o 2 1 1 800.61 946.85 18.54 o 3 1 1 641.58 622.78 12.38 o 4 1 1 56172.01 54965.45 1141.94 o 5 1 1 5522.64 5224.12 111.27 o 6 1 1 36263.55 35959.09 747.25 o 7 1 1 757.26 929.10 25.35 o 8 1 1 575.57 530.27 32.96 o 9 1 1 1397.18 1405.38 53.03 o 10 1 1 1598.25 1592.95 60.52 o 11 1 1 54.44 67.53 15.31 o 12 1 1 605.41 613.93 38.07 o 13 1 1 173.95 223.98 28.68 o 14 1 1 488.66 507.60 31.72 o 15 1 1 521.13 607.90 36.84 o 16 1 1 546.16 585.11 36.79 o -16 2 1 15.48 5.67 14.78 o -15 2 1 205.01 173.92 25.83 o -14 2 1 515.52 504.36 37.36 o -13 2 1 191.41 188.72 31.95 o -12 2 1 0.11 -11.28 12.53 o -11 2 1 187.38 215.14 21.94 o -10 2 1 1146.15 1069.50 36.10 o -9 2 1 4587.13 4078.81 89.79 o -8 2 1 14561.43 14961.30 291.79 o -7 2 1 5051.78 5161.56 122.91 o -6 2 1 6204.14 7046.93 122.45 o -5 2 1 7571.76 8064.00 139.26 o -4 2 1 9078.54 8814.71 151.28 o -3 2 1 6586.02 6330.06 110.68 o -2 2 1 1172.20 1183.76 24.81 o -1 2 1 941.91 966.19 19.35 o 0 2 1 568.73 681.18 17.43 o 1 2 1 2995.51 3044.97 60.51 o 2 2 1 86081.29 89191.57 1716.58 o 3 2 1 17996.43 18335.15 353.55 o 4 2 1 13985.40 14522.53 262.84 o 5 2 1 216.88 212.62 7.71 o 6 2 1 3820.79 3617.53 73.00 o 7 2 1 13448.30 13660.82 273.89 o 8 2 1 5951.53 5846.21 125.96 o 9 2 1 1403.32 1365.56 33.24 o 10 2 1 11.72 21.95 8.29 o 11 2 1 139.45 154.09 23.38 o 12 2 1 302.09 330.89 36.43 o 13 2 1 844.05 785.91 44.42 o 14 2 1 505.42 499.52 37.36 o 15 2 1 60.42 59.18 15.91 o 16 2 1 51.87 62.53 18.22 o -16 3 1 115.07 111.06 24.73 o -15 3 1 595.24 581.76 43.61 o -14 3 1 158.33 186.94 25.55 o -13 3 1 19.37 13.56 15.08 o -12 3 1 157.72 172.04 23.77 o -11 3 1 1684.70 1712.72 67.05 o -10 3 1 99.07 60.61 10.14 o -9 3 1 1514.81 1431.47 39.91 o -8 3 1 360.72 327.40 14.88 o -7 3 1 16918.12 17152.40 361.43 o -6 3 1 2879.03 2603.19 59.44 o -5 3 1 38034.07 38076.82 794.11 o -4 3 1 1351.72 1338.59 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o 6 6 1 3127.78 2992.92 78.79 o 7 6 1 4387.52 4408.23 111.09 o 8 6 1 2217.19 2101.00 59.54 o 9 6 1 304.98 325.37 20.27 o 10 6 1 555.55 633.88 33.59 o 11 6 1 24.91 26.63 18.84 o 12 6 1 57.83 50.75 32.74 o 13 6 1 180.24 213.03 37.35 o 14 6 1 120.69 78.24 32.29 o -13 7 1 12.38 23.33 20.27 o -12 7 1 149.39 135.33 24.34 o -11 7 1 11.88 21.16 18.23 o -10 7 1 426.03 455.88 30.32 o -9 7 1 639.49 658.71 30.34 o -8 7 1 172.36 159.80 15.73 o -7 7 1 644.34 598.81 27.43 o -6 7 1 8115.69 7965.34 193.48 o -5 7 1 741.95 771.98 37.96 o -4 7 1 1571.52 1554.23 56.35 o -3 7 1 737.90 665.82 30.50 o -2 7 1 670.07 677.83 42.62 o -1 7 1 34.19 21.74 11.06 o 0 7 1 264.93 287.76 20.07 o 1 7 1 34.51 51.10 15.55 o 2 7 1 494.63 495.74 27.25 o 3 7 1 616.07 628.31 31.11 o 4 7 1 10716.61 10635.33 283.15 o 5 7 1 47.92 48.74 14.14 o 6 7 1 2555.41 2455.92 68.67 o 7 7 1 7.59 7.16 10.44 o 8 7 1 16.92 15.06 10.53 o 9 7 1 94.87 73.39 14.34 o 10 7 1 112.13 97.74 17.31 o 11 7 1 186.09 158.84 25.67 o 12 7 1 5.64 47.64 25.74 o 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22.13 17.31 13.25 o 2 9 1 795.92 863.23 39.20 o 3 9 1 351.86 348.95 26.63 o 4 9 1 2135.49 2106.90 91.90 o 5 9 1 359.19 371.97 32.56 o 6 9 1 1196.57 1199.86 60.39 o 7 9 1 88.46 82.89 22.92 o 8 9 1 5.27 -9.16 13.72 o 9 9 1 170.14 144.94 24.81 o -7 10 1 15.44 18.94 15.92 o -6 10 1 11.60 11.38 20.60 o -5 10 1 428.78 431.51 36.15 o -4 10 1 52.30 69.44 17.73 o -3 10 1 464.79 451.08 32.15 o -2 10 1 169.27 158.75 22.30 o -1 10 1 517.24 475.29 35.55 o 0 10 1 118.07 130.83 20.41 o 1 10 1 214.20 194.64 23.40 o 2 10 1 458.05 473.91 33.26 o 3 10 1 89.71 100.21 20.80 o 4 10 1 538.99 459.94 32.56 o 5 10 1 77.65 58.69 20.40 o 6 10 1 89.94 96.41 19.34 o 7 10 1 129.42 180.52 51.78 o -1 11 1 9.75 -9.62 23.50 o 0 11 1 1.55 -14.86 14.86 o -16 0 2 399.61 406.30 44.82 o -14 0 2 418.35 466.40 43.04 o -12 0 2 11425.24 11443.77 430.93 o -10 0 2 6942.56 7045.71 268.65 o -8 0 2 3.34 4.49 9.36 o -6 0 2 3011.91 2874.54 76.66 o -4 0 2 103328.41 98143.53 6479.87 o -2 0 2 41859.63 42420.33 1085.06 o 2 0 2 2035.40 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