#------------------------------------------------------------------------------ #$Date: 2019-11-13 07:35:19 +0200 (Wed, 13 Nov 2019) $ #$Revision: 227692 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021815.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_2021815 _cell_angle_alpha 90.000 _cell_angle_beta 94.595 _cell_angle_gamma 90.000 _cell_length_a 10.8248 _cell_length_b 21.3310 _cell_length_c 13.5460 _exptl_crystal_F_000 1463.68 _reflns_d_resolution_high 0.7676 _cod_data_source_file yf3197Isup2.hkl _cod_data_source_block I _shelx_title ' zl10 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.65 _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 2 0 0 5293.40 5260.91 50.74 o 3 0 0 1855.36 2103.97 30.24 o 4 0 0 5562.14 5556.85 56.56 o 5 0 0 27069.43 29118.81 291.20 o 6 0 0 3871.81 4397.44 50.65 o 7 0 0 5006.63 5030.26 64.11 o 8 0 0 5664.80 5591.06 77.17 o 9 0 0 1052.65 1076.78 28.83 o 10 0 0 752.73 737.41 26.82 o 11 0 0 928.29 952.02 41.66 o 12 0 0 360.51 345.29 85.92 o 13 0 0 204.99 186.01 46.06 o 1 1 0 2586.86 2493.98 24.95 o 2 1 0 13184.20 13373.69 86.42 o 3 1 0 6554.27 6736.46 51.23 o 4 1 0 289.63 286.17 5.80 o 5 1 0 12601.95 12885.95 87.89 o 6 1 0 189.55 150.70 5.90 o 7 1 0 800.23 816.10 13.62 o 8 1 0 175.17 155.91 6.93 o 9 1 0 13.04 9.42 6.94 o 10 1 0 526.05 556.08 16.86 o 11 1 0 1598.69 1439.67 32.43 o 12 1 0 92.30 111.11 34.67 o 13 1 0 388.36 395.02 36.44 o 0 2 0 11179.03 11656.38 163.44 o 1 2 0 401.66 424.66 5.03 o 2 2 0 5649.31 6136.26 46.24 o 3 2 0 11987.95 12786.55 97.26 o 4 2 0 5020.03 4924.18 37.76 o 5 2 0 6476.94 7235.40 50.46 o 6 2 0 188.04 194.45 6.59 o 7 2 0 74.61 76.22 5.08 o 8 2 0 221.93 210.08 7.97 o 9 2 0 387.91 393.26 11.46 o 10 2 0 5.03 22.94 8.63 o 11 2 0 136.41 144.57 14.75 o 12 2 0 173.65 168.57 28.05 o 13 2 0 167.74 158.41 27.99 o 1 3 0 4451.88 4353.66 30.99 o 2 3 0 3977.65 4254.82 33.90 o 3 3 0 294.57 353.25 6.78 o 4 3 0 2367.76 2457.79 24.01 o 5 3 0 47.50 40.27 5.24 o 6 3 0 3.41 11.17 3.39 o 7 3 0 3405.36 3558.90 30.89 o 8 3 0 1.34 5.60 5.32 o 9 3 0 255.28 301.65 15.16 o 10 3 0 4.71 -6.83 14.41 o 11 3 0 20.50 53.13 15.07 o 12 3 0 6.57 3.32 20.04 o 13 3 0 6.46 -36.71 36.71 o 0 4 0 20911.88 21190.28 213.01 o 1 4 0 3704.62 3888.13 29.23 o 2 4 0 16268.28 17503.30 114.46 o 3 4 0 407.28 408.05 7.84 o 4 4 0 2826.79 2915.79 29.41 o 5 4 0 554.08 496.84 10.55 o 6 4 0 823.32 834.45 13.58 o 7 4 0 653.76 689.33 12.86 o 8 4 0 1127.84 1120.44 15.07 o 9 4 0 31.84 34.55 8.90 o 10 4 0 1702.10 1680.65 31.14 o 11 4 0 34.67 36.80 17.18 o 12 4 0 11.81 21.92 16.33 o 13 4 0 2.39 3.53 50.10 o 1 5 0 5877.52 6026.68 43.91 o 2 5 0 2206.13 2467.92 22.73 o 3 5 0 2105.54 1853.20 18.85 o 4 5 0 3998.62 4181.56 37.49 o 5 5 0 7374.79 7495.66 65.30 o 6 5 0 146.64 70.42 5.14 o 7 5 0 1834.94 1960.24 26.07 o 8 5 0 2.66 7.92 6.99 o 9 5 0 8.37 9.28 8.71 o 10 5 0 25.22 25.29 16.35 o 11 5 0 1091.91 1094.19 53.33 o 12 5 0 89.70 78.30 21.20 o 13 5 0 623.60 618.25 56.69 o 0 6 0 62013.21 66052.23 592.11 o 1 6 0 8882.10 8912.69 88.65 o 2 6 0 4889.98 5087.37 40.77 o 3 6 0 769.94 872.78 10.98 o 4 6 0 169.41 227.15 8.09 o 5 6 0 1005.57 951.02 14.10 o 6 6 0 16.36 17.21 5.60 o 7 6 0 501.34 445.89 16.62 o 8 6 0 1308.67 1293.69 23.52 o 9 6 0 279.53 284.75 14.27 o 10 6 0 114.68 127.00 14.85 o 11 6 0 687.93 682.61 26.11 o 12 6 0 852.02 843.95 34.97 o 13 6 0 8.31 5.31 28.34 o 1 7 0 22160.67 23020.88 167.65 o 2 7 0 9366.33 9262.14 69.68 o 3 7 0 109.76 113.69 4.80 o 4 7 0 298.38 383.23 7.60 o 5 7 0 412.00 343.53 9.32 o 6 7 0 1682.58 1605.01 24.03 o 7 7 0 1134.64 1128.63 20.23 o 8 7 0 2.81 -6.51 9.80 o 9 7 0 1286.67 1329.73 26.15 o 10 7 0 606.68 583.57 22.15 o 11 7 0 151.91 144.72 18.81 o 12 7 0 14.71 41.40 17.57 o 13 7 0 71.43 62.63 35.43 o 0 8 0 2819.38 2833.24 41.41 o 1 8 0 5281.34 5432.37 47.93 o 2 8 0 295.89 225.59 8.07 o 3 8 0 1657.99 1607.83 18.64 o 4 8 0 5904.28 5570.51 44.83 o 5 8 0 3.75 1.97 5.22 o 6 8 0 1021.81 1019.22 18.94 o 7 8 0 69.71 56.54 8.01 o 8 8 0 339.88 307.73 14.30 o 9 8 0 8.43 19.65 9.65 o 10 8 0 464.45 449.37 22.18 o 11 8 0 190.61 231.70 18.91 o 12 8 0 356.29 352.90 43.40 o 13 8 0 17.69 106.11 153.23 o 1 9 0 7824.35 7781.52 59.81 o 2 9 0 3632.42 3415.85 37.01 o 3 9 0 174.21 197.00 10.12 o 4 9 0 2661.04 2833.47 28.11 o 5 9 0 125.73 151.51 6.59 o 6 9 0 1966.11 1997.32 27.85 o 7 9 0 197.16 176.97 11.49 o 8 9 0 267.84 282.88 15.14 o 9 9 0 775.17 777.20 23.40 o 10 9 0 2.70 7.15 13.54 o 11 9 0 18.39 20.37 19.42 o 12 9 0 37.70 -9.21 56.25 o 13 9 0 0.55 16.52 35.42 o 0 10 0 500.49 564.91 15.65 o 1 10 0 1828.33 1739.82 23.35 o 2 10 0 6.62 13.50 5.03 o 3 10 0 2262.45 2306.72 29.64 o 4 10 0 20.29 36.88 5.56 o 5 10 0 5.24 -0.85 4.79 o 6 10 0 22.39 21.59 7.48 o 7 10 0 0.37 3.25 8.34 o 8 10 0 111.31 112.34 11.40 o 9 10 0 0.94 -1.64 15.12 o 10 10 0 67.74 58.97 13.73 o 11 10 0 19.22 0.40 17.09 o 12 10 0 0.53 -8.90 26.09 o 13 10 0 4.91 -4.95 64.61 o 1 11 0 16.44 11.78 4.87 o 2 11 0 3576.44 3709.03 36.10 o 3 11 0 3.34 5.58 5.55 o 4 11 0 2385.52 2516.24 29.08 o 5 11 0 1102.42 1184.80 19.00 o 6 11 0 47.03 52.93 8.70 o 7 11 0 4445.33 4284.13 58.99 o 8 11 0 339.56 359.15 20.64 o 9 11 0 552.62 593.75 26.84 o 10 11 0 0.76 1.28 18.73 o 11 11 0 43.44 19.29 18.61 o 12 11 0 41.30 66.41 60.13 o 0 12 0 1069.00 1077.13 24.99 o 1 12 0 121.97 73.87 6.32 o 2 12 0 283.31 250.58 10.22 o 3 12 0 1297.42 1305.75 20.10 o 4 12 0 2304.95 2330.08 27.77 o 5 12 0 53.75 42.54 9.75 o 6 12 0 673.57 657.73 18.28 o 7 12 0 152.51 159.04 13.55 o 8 12 0 489.51 453.67 27.59 o 9 12 0 173.60 192.21 18.26 o 10 12 0 113.65 91.47 18.54 o 11 12 0 48.78 68.11 18.04 o 12 12 0 63.39 38.47 61.26 o 1 13 0 5234.80 5052.33 46.78 o 2 13 0 7236.89 7342.30 59.44 o 3 13 0 139.01 150.85 9.42 o 4 13 0 335.55 331.20 13.23 o 5 13 0 3.86 0.75 7.74 o 6 13 0 1588.68 1525.89 23.02 o 7 13 0 2359.38 2258.28 43.58 o 8 13 0 152.40 183.72 16.98 o 9 13 0 2044.99 2003.37 83.87 o 10 13 0 51.34 62.36 27.61 o 11 13 0 3.93 22.41 19.89 o 12 13 0 28.36 -25.28 63.83 o 0 14 0 3165.41 3279.79 50.69 o 1 14 0 638.13 589.16 15.53 o 2 14 0 43.34 47.00 7.36 o 3 14 0 1486.39 1489.25 24.32 o 4 14 0 2527.75 2526.23 33.72 o 5 14 0 371.03 330.90 14.63 o 6 14 0 258.70 264.28 14.29 o 7 14 0 7.66 5.52 18.28 o 8 14 0 239.36 253.42 21.13 o 9 14 0 128.94 160.63 30.56 o 10 14 0 70.56 54.22 25.70 o 11 14 0 725.66 706.73 39.97 o 12 14 0 342.58 275.75 76.58 o 1 15 0 342.96 340.56 13.23 o 2 15 0 652.65 562.69 17.13 o 3 15 0 1607.77 1484.44 25.07 o 4 15 0 3.49 -1.42 9.97 o 5 15 0 163.73 127.55 11.63 o 6 15 0 1157.85 1142.30 27.18 o 7 15 0 7.73 -13.57 14.69 o 8 15 0 100.03 76.80 35.54 o 9 15 0 7.18 -9.82 18.66 o 10 15 0 3.37 -17.82 39.63 o 11 15 0 143.61 156.57 19.20 o 0 16 0 8287.81 8401.13 102.24 o 1 16 0 238.07 233.20 12.29 o 2 16 0 757.97 708.98 18.96 o 3 16 0 374.44 397.23 16.72 o 4 16 0 214.20 205.44 12.62 o 5 16 0 408.88 390.56 18.59 o 6 16 0 122.05 113.35 16.10 o 7 16 0 853.43 817.74 37.51 o 8 16 0 940.20 895.50 36.27 o 9 16 0 196.73 225.71 60.34 o 10 16 0 0.13 -18.09 21.30 o 11 16 0 323.37 353.32 28.77 o 1 17 0 237.44 244.00 13.54 o 2 17 0 119.80 108.58 11.25 o 3 17 0 153.46 174.19 13.07 o 4 17 0 297.95 251.92 15.32 o 5 17 0 0.06 -15.98 15.98 o 6 17 0 137.94 120.64 14.19 o 7 17 0 1954.65 1870.15 69.71 o 8 17 0 313.60 273.55 21.72 o 9 17 0 15.33 30.88 18.48 o 10 17 0 5.77 -17.29 68.59 o 11 17 0 167.58 157.23 22.16 o 0 18 0 24.79 45.67 17.85 o 1 18 0 0.60 11.02 12.10 o 2 18 0 150.57 161.98 14.27 o 3 18 0 1622.02 1543.39 30.67 o 4 18 0 19.59 22.87 14.28 o 5 18 0 40.12 27.86 14.78 o 6 18 0 319.29 278.44 19.09 o 7 18 0 58.60 24.89 17.36 o 8 18 0 153.46 167.44 22.19 o 9 18 0 30.83 -1.43 19.96 o 10 18 0 89.80 98.89 43.14 o 1 19 0 352.47 327.04 22.97 o 2 19 0 1233.94 1155.44 32.04 o 3 19 0 2242.84 2255.54 45.52 o 4 19 0 9.05 1.10 16.71 o 5 19 0 850.11 853.69 33.77 o 6 19 0 170.82 184.54 21.51 o 7 19 0 63.40 54.15 30.58 o 8 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o 6 2 1 989.63 1027.87 14.58 o 7 2 1 5.30 13.38 4.71 o 8 2 1 493.40 473.05 12.22 o 9 2 1 3.43 13.74 7.79 o 10 2 1 337.14 306.63 14.31 o 11 2 1 403.11 393.47 15.96 o 12 2 1 2277.37 2175.34 49.58 o 13 2 1 27.11 76.63 40.74 o -13 3 1 514.27 575.74 66.43 o -12 3 1 350.30 383.61 24.85 o -11 3 1 137.07 135.14 20.01 o -10 3 1 80.29 47.14 14.94 o -9 3 1 422.51 413.14 16.44 o -8 3 1 33.71 39.33 5.11 o -7 3 1 97.14 90.80 5.20 o -6 3 1 7308.72 7259.68 54.39 o -5 3 1 22236.50 24668.59 162.22 o -4 3 1 999.63 891.75 10.52 o -3 3 1 128.80 105.31 3.90 o -2 3 1 826.44 894.01 10.66 o -1 3 1 11262.48 12055.07 102.71 o 0 3 1 24694.82 26216.63 183.92 o 1 3 1 24161.64 25492.34 172.19 o 2 3 1 8165.78 8342.10 58.89 o 3 3 1 1184.65 1196.82 12.73 o 4 3 1 2114.52 2009.69 18.64 o 5 3 1 469.44 542.45 9.07 o 6 3 1 7896.76 8182.70 63.20 o 7 3 1 2554.68 2505.91 24.48 o 8 3 1 31.66 39.53 5.37 o 9 3 1 620.14 594.36 18.96 o 10 3 1 1080.87 1054.38 25.90 o 11 3 1 609.39 638.69 23.52 o 12 3 1 129.23 101.60 18.27 o 13 3 1 107.43 145.30 31.65 o -13 4 1 13.24 13.92 58.02 o -12 4 1 51.58 66.65 18.55 o -11 4 1 2011.99 1910.05 49.45 o -10 4 1 358.74 429.85 19.96 o -9 4 1 413.21 397.52 16.29 o -8 4 1 494.12 500.03 16.36 o -7 4 1 466.51 429.27 12.52 o -6 4 1 161.91 159.58 7.46 o -5 4 1 1636.94 1707.38 19.50 o -4 4 1 4539.14 4084.06 36.82 o -3 4 1 15005.12 15027.60 124.39 o -2 4 1 140.09 197.39 4.89 o -1 4 1 4663.70 4353.68 34.07 o 0 4 1 16385.21 16956.25 116.13 o 1 4 1 1628.80 1528.47 15.46 o 2 4 1 45.49 59.87 2.86 o 3 4 1 113.28 86.53 3.66 o 4 4 1 19.34 16.34 2.27 o 5 4 1 6837.38 6505.66 50.89 o 6 4 1 1629.56 1729.14 21.32 o 7 4 1 348.24 323.12 10.76 o 8 4 1 298.62 248.33 11.20 o 9 4 1 708.88 667.12 19.93 o 10 4 1 4.57 24.18 10.63 o 11 4 1 1622.72 1599.85 32.55 o 12 4 1 1221.59 1237.84 43.98 o 13 4 1 95.45 123.77 29.98 o -12 5 1 143.10 119.59 32.86 o -11 5 1 156.24 155.58 18.73 o -10 5 1 677.48 683.05 27.09 o -9 5 1 924.31 942.62 21.37 o -8 5 1 73.49 78.78 7.79 o -7 5 1 148.85 157.30 8.49 o -6 5 1 251.25 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