#------------------------------------------------------------------------------ #$Date: 2020-09-05 08:06:54 +0300 (Sat, 05 Sep 2020) $ #$Revision: 255919 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243571.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_2243571 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.1730 _cell_length_b 11.8143 _cell_length_c 13.1721 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file zl2795Isup2.hkl _cod_data_source_block I _shelx_title ' es82_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.44 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 18364.89 17954.51 183.31 o 4 0 0 4508.01 4412.36 69.81 o 6 0 0 65.01 88.21 28.58 o 8 0 0 130.59 166.08 31.16 o 10 0 0 73.54 72.38 35.69 o 1 1 0 334.37 380.43 28.78 o 2 1 0 3412.58 3591.06 102.59 o 3 1 0 3167.47 3321.85 61.48 o 4 1 0 6162.90 6316.42 56.28 o 5 1 0 441.63 441.12 24.28 o 6 1 0 3049.49 3119.77 39.37 o 7 1 0 104.61 106.16 19.42 o 8 1 0 524.99 506.83 25.22 o 9 1 0 120.00 129.91 25.31 o 10 1 0 39.58 51.17 28.63 o 0 2 0 8926.83 10096.69 92.79 o 1 2 0 229.06 254.74 19.88 o 2 2 0 1854.74 1929.64 32.18 o 3 2 0 20468.76 20990.15 89.83 o 4 2 0 1003.12 1024.61 35.97 o 5 2 0 6727.19 6865.37 55.47 o 6 2 0 13.19 7.77 20.62 o 7 2 0 1268.05 1289.32 34.26 o 8 2 0 11.95 13.51 20.59 o 9 2 0 55.54 61.71 24.27 o 1 3 0 25453.66 26400.54 249.86 o 2 3 0 525.03 566.93 17.89 o 3 3 0 9548.17 9707.01 93.00 o 4 3 0 370.71 452.05 26.68 o 5 3 0 198.16 187.22 17.15 o 6 3 0 226.97 226.27 20.03 o 7 3 0 0.57 7.20 19.08 o 8 3 0 21.14 20.56 20.71 o 9 3 0 168.09 190.32 29.58 o 0 4 0 13801.02 14209.35 198.83 o 1 4 0 110.58 86.40 13.31 o 2 4 0 6748.98 6673.63 91.05 o 3 4 0 2926.78 2926.07 33.67 o 4 4 0 1163.60 1175.58 21.12 o 5 4 0 910.84 952.88 31.19 o 6 4 0 31.36 35.08 16.71 o 7 4 0 372.50 411.14 30.77 o 8 4 0 133.14 133.36 30.60 o 9 4 0 78.32 79.43 24.33 o 1 5 0 1181.92 1181.92 19.52 o 2 5 0 1846.25 1855.56 47.24 o 3 5 0 142.21 139.96 12.16 o 4 5 0 3668.93 3539.96 61.73 o 5 5 0 298.32 312.64 24.52 o 6 5 0 1944.16 1899.81 34.18 o 7 5 0 189.69 169.77 30.04 o 8 5 0 552.13 481.68 26.96 o 9 5 0 3.81 21.70 23.72 o 0 6 0 10460.78 10168.22 121.58 o 1 6 0 19.11 17.94 13.87 o 2 6 0 3992.57 4061.85 28.62 o 3 6 0 1702.74 1694.02 19.80 o 4 6 0 1533.91 1503.10 44.20 o 5 6 0 675.12 672.55 23.30 o 6 6 0 0.09 23.89 19.35 o 7 6 0 235.34 237.68 22.93 o 8 6 0 14.98 37.65 30.49 o 9 6 0 3.20 1.73 22.26 o 1 7 0 4051.46 3957.12 38.04 o 2 7 0 32.53 25.89 11.74 o 3 7 0 1457.72 1446.00 24.30 o 4 7 0 176.86 166.00 12.61 o 5 7 0 142.33 136.50 18.12 o 6 7 0 343.28 393.30 23.27 o 7 7 0 193.45 191.03 32.33 o 8 7 0 46.82 57.45 22.82 o 0 8 0 56.97 59.02 14.05 o 1 8 0 267.99 264.00 13.42 o 2 8 0 107.15 118.32 13.54 o 3 8 0 1583.32 1647.23 24.70 o 4 8 0 68.42 63.91 15.03 o 5 8 0 814.14 835.23 19.65 o 6 8 0 44.27 77.53 20.31 o 7 8 0 619.94 565.14 34.07 o 8 8 0 133.06 123.45 34.46 o 1 9 0 1457.68 1427.00 18.47 o 2 9 0 320.20 312.35 13.42 o 3 9 0 1097.76 1079.72 23.86 o 4 9 0 334.49 342.66 14.81 o 5 9 0 470.32 448.38 24.09 o 6 9 0 96.71 133.69 22.10 o 7 9 0 0.01 5.82 31.49 o 0 10 0 600.05 613.01 22.43 o 1 10 0 46.27 52.95 11.28 o 2 10 0 592.24 613.27 15.74 o 3 10 0 65.04 42.95 10.84 o 4 10 0 40.56 56.86 12.14 o 5 10 0 68.98 71.00 17.53 o 6 10 0 38.67 33.17 31.05 o 7 10 0 44.57 28.92 32.72 o 1 11 0 38.27 49.10 15.22 o 2 11 0 52.31 53.78 12.13 o 3 11 0 2.49 4.51 10.87 o 4 11 0 209.21 214.62 15.59 o 5 11 0 0.14 4.91 17.74 o 6 11 0 187.09 150.42 34.74 o 0 12 0 12.21 11.45 20.77 o 1 12 0 36.90 47.88 13.40 o 2 12 0 68.35 97.24 18.63 o 3 12 0 63.69 89.46 14.40 o 4 12 0 182.68 186.60 15.60 o 5 12 0 59.85 77.81 24.11 o 1 13 0 238.48 208.10 13.90 o 2 13 0 0.65 10.35 14.44 o 3 13 0 19.53 41.61 13.44 o 4 13 0 41.92 54.74 18.28 o 0 14 0 2.08 2.56 20.42 o 1 14 0 1.58 -4.27 16.77 o 2 14 0 0.77 12.17 12.47 o 1 0 1 7375.92 8023.40 127.68 o 2 0 1 1519.54 1556.77 44.20 o 3 0 1 2473.97 2451.55 45.14 o 4 0 1 9347.18 10114.29 98.03 o 5 0 1 5879.98 5729.53 50.24 o 6 0 1 791.97 863.22 26.38 o 7 0 1 1897.34 1903.80 33.65 o 8 0 1 170.31 159.95 23.22 o 9 0 1 251.19 239.62 24.77 o 10 0 1 1.05 4.30 26.53 o -10 1 1 21.06 37.80 29.32 o -9 1 1 203.70 204.81 27.23 o -8 1 1 217.69 212.29 23.04 o -7 1 1 245.03 219.63 22.97 o -6 1 1 1016.62 1018.73 27.95 o -5 1 1 247.98 224.54 20.95 o -4 1 1 2228.24 2211.74 36.08 o -3 1 1 7187.86 7398.01 55.21 o -2 1 1 8543.37 8996.84 173.01 o -1 1 1 6461.40 7303.43 118.76 o 1 1 1 6093.11 7111.73 119.59 o 2 1 1 8458.28 8710.43 107.23 o 3 1 1 7594.76 7823.99 92.91 o 4 1 1 2348.32 2196.89 46.32 o 5 1 1 266.72 250.80 19.81 o 6 1 1 1021.53 1022.33 30.21 o 7 1 1 229.41 221.70 20.51 o 8 1 1 223.72 224.79 23.43 o 9 1 1 209.38 188.90 28.50 o 10 1 1 21.78 24.65 28.32 o 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1079.51 1092.30 52.61 o 6 3 1 2821.98 2921.09 34.06 o 7 3 1 265.12 278.86 17.73 o 8 3 1 836.03 763.92 41.26 o 9 3 1 96.16 106.12 23.34 o -9 4 1 89.08 72.61 25.40 o -8 4 1 69.58 104.66 31.27 o -7 4 1 362.99 357.39 23.83 o -6 4 1 439.28 393.24 22.10 o -5 4 1 1969.39 2030.03 28.78 o -4 4 1 1511.25 1506.38 41.25 o -3 4 1 3519.07 3505.33 33.12 o -2 4 1 5382.11 5400.63 50.11 o -1 4 1 177.52 171.31 16.13 o 0 4 1 386.74 374.06 16.56 o 1 4 1 284.87 287.22 14.86 o 2 4 1 5484.16 5618.63 53.41 o 3 4 1 3497.91 3429.26 51.71 o 4 4 1 1474.67 1466.22 28.27 o 5 4 1 1927.59 1835.21 34.17 o 6 4 1 426.07 425.80 21.19 o 7 4 1 382.61 351.91 19.21 o 8 4 1 57.23 45.29 22.97 o 9 4 1 93.36 64.33 33.23 o -9 5 1 129.21 128.38 33.06 o -8 5 1 181.35 178.22 23.16 o -7 5 1 186.29 160.54 21.37 o -6 5 1 0.61 10.40 25.79 o -5 5 1 84.40 79.84 15.31 o -4 5 1 41.76 44.79 15.25 o -3 5 1 2112.90 2069.52 41.63 o -2 5 1 1838.71 1886.82 31.07 o -1 5 1 14067.10 13826.03 188.65 o 0 5 1 2904.42 3043.77 53.68 o 1 5 1 14062.35 13902.22 157.82 o 2 5 1 1930.66 1962.22 22.62 o 3 5 1 2209.88 2141.40 23.76 o 4 5 1 51.56 31.28 15.92 o 5 5 1 95.48 80.96 17.74 o 6 5 1 0.57 -13.56 17.18 o 7 5 1 204.90 211.75 19.46 o 8 5 1 199.21 174.02 23.10 o 9 5 1 134.78 150.14 26.74 o -9 6 1 135.34 187.45 34.46 o -8 6 1 123.60 78.87 31.38 o -7 6 1 475.36 481.68 24.72 o -6 6 1 375.04 392.12 22.99 o -5 6 1 2070.01 2044.07 27.90 o -4 6 1 233.51 229.58 17.04 o -3 6 1 1349.13 1353.10 20.72 o -2 6 1 543.30 528.71 20.23 o -1 6 1 2091.21 2096.86 24.43 o 0 6 1 625.93 602.13 15.37 o 1 6 1 2064.61 2030.46 20.60 o 2 6 1 550.47 533.27 13.92 o 3 6 1 1358.61 1325.94 20.64 o 4 6 1 234.17 211.40 21.26 o 5 6 1 2152.92 2126.42 62.68 o 6 6 1 343.05 310.84 25.93 o 7 6 1 464.06 441.95 22.32 o 8 6 1 123.05 96.04 22.99 o 9 6 1 132.08 163.00 35.35 o -8 7 1 19.83 50.23 32.11 o -7 7 1 97.94 130.00 20.25 o -6 7 1 794.55 783.14 22.29 o -5 7 1 479.08 461.01 18.86 o -4 7 1 1690.84 1675.00 29.12 o -3 7 1 674.73 673.84 19.72 o -2 7 1 1634.20 1591.37 18.85 o -1 7 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853.39 868.90 37.09 o -6 1 2 755.70 731.79 23.61 o -5 1 2 2175.63 2166.96 28.57 o -4 1 2 4526.57 4772.47 152.88 o -3 1 2 7176.08 7330.11 281.37 o -2 1 2 5473.10 5608.78 182.72 o -1 1 2 9275.12 9703.60 125.47 o 0 1 2 4363.25 5221.38 122.50 o 1 1 2 9054.27 8707.47 121.50 o 2 1 2 5548.71 5581.45 73.97 o 3 1 2 7075.76 7292.18 105.41 o 4 1 2 4531.90 4564.84 66.12 o 5 1 2 2199.34 2102.13 48.44 o 6 1 2 732.64 749.83 25.74 o 7 1 2 784.88 801.72 26.51 o 8 1 2 145.26 160.88 19.75 o 9 1 2 90.26 122.49 23.86 o -9 2 2 105.50 112.88 24.17 o -8 2 2 579.02 540.52 23.37 o -7 2 2 624.70 624.98 29.28 o -6 2 2 1909.91 1852.28 71.60 o -5 2 2 2161.93 2170.66 42.13 o -4 2 2 4547.17 4508.22 95.77 o -3 2 2 3143.49 3269.66 56.16 o -2 2 2 594.01 618.33 39.16 o -1 2 2 918.07 1026.96 43.86 o 0 2 2 10720.92 11373.28 91.86 o 1 2 2 1198.62 1366.81 105.22 o 2 2 2 537.83 562.56 28.09 o 3 2 2 3012.80 3000.72 52.64 o 4 2 2 4678.25 4434.40 61.87 o 5 2 2 2107.42 1971.13 41.45 o 6 2 2 1948.08 1903.44 39.77 o 7 2 2 593.55 557.40 34.65 o 8 2 2 587.28 585.44 26.84 o 9 2 2 112.21 96.59 23.90 o -9 3 2 76.06 74.40 30.99 o -8 3 2 110.89 117.97 21.65 o -7 3 2 32.36 21.42 17.90 o -6 3 2 137.55 147.27 16.95 o -5 3 2 758.05 785.81 22.72 o -4 3 2 2360.45 2371.23 70.40 o -3 3 2 3695.74 3715.21 37.57 o -2 3 2 8018.87 8186.86 122.39 o -1 3 2 17860.11 18576.24 303.52 o 0 3 2 53101.70 52678.15 1573.02 o 1 3 2 17646.59 18242.80 195.19 o 2 3 2 8161.90 8318.06 60.20 o 3 3 2 3552.31 3515.64 41.52 o 4 3 2 2387.02 2400.94 151.70 o 5 3 2 759.16 778.13 26.39 o 6 3 2 157.68 176.93 30.32 o 7 3 2 43.86 63.24 19.91 o 8 3 2 105.61 102.33 18.59 o 9 3 2 74.46 78.19 17.19 o -9 4 2 69.70 95.49 25.28 o -8 4 2 301.50 311.18 24.61 o -7 4 2 285.78 305.42 29.81 o -6 4 2 1185.49 1138.67 75.77 o -5 4 2 867.23 874.73 21.25 o -4 4 2 1343.66 1311.49 85.81 o -3 4 2 2045.93 2055.05 51.60 o -2 4 2 3038.81 3035.55 56.22 o -1 4 2 3267.18 3138.00 39.79 o 0 4 2 500.33 437.79 26.64 o 1 4 2 3105.08 2977.05 34.86 o 2 4 2 2900.88 2908.94 84.97 o 3 4 2 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