#------------------------------------------------------------------------------ #$Date: 2021-05-14 07:50:23 +0300 (Fri, 14 May 2021) $ #$Revision: 265211 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108800.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_2108800 _cell_angle_alpha 90.000 _cell_angle_beta 96.534 _cell_angle_gamma 90.000 _cell_length_a 22.9802 _cell_length_b 4.7448 _cell_length_c 12.2026 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file bm5139ep2osup2.hkl _cod_data_source_block ep2o _shelx_title ' testm1_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.49 _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 7477.14 7501.58 176.44 o 3 0 0 9301.97 9525.66 135.29 o 4 0 0 16.83 33.32 4.27 o 5 0 0 5906.30 5812.77 84.48 o 6 0 0 4957.70 4713.28 110.76 o 7 0 0 224.66 215.07 18.73 o 8 0 0 10838.04 10734.93 153.70 o 9 0 0 8746.41 8365.00 124.71 o 10 0 0 32099.74 31303.66 420.96 o 11 0 0 16400.29 15224.14 387.09 o 12 0 0 9685.67 9735.49 225.19 o 13 0 0 26344.74 27023.24 472.56 o 14 0 0 6053.05 6219.09 147.72 o 15 0 0 4359.64 4328.63 116.16 o 16 0 0 49.76 60.95 21.88 o 17 0 0 12.03 28.99 19.17 o 18 0 0 653.05 598.73 95.48 o 19 0 0 6222.39 6416.64 164.82 o 20 0 0 7092.88 7316.60 184.12 o 21 0 0 8316.87 8792.13 351.45 o 22 0 0 3091.13 3170.47 114.90 o 23 0 0 1972.26 2149.17 96.32 o 24 0 0 2666.64 2735.39 111.27 o 25 0 0 3747.60 3618.73 130.84 o 26 0 0 1966.28 2196.40 102.30 o 27 0 0 284.91 341.86 52.31 o 28 0 0 2.56 59.43 44.28 o 29 0 0 321.04 348.32 68.81 o 1 1 0 103.42 113.24 9.19 o 2 1 0 3780.25 3865.00 79.57 o 3 1 0 14104.57 13848.89 235.06 o 4 1 0 28757.52 29299.19 300.63 o 5 1 0 122.87 73.22 8.50 o 6 1 0 1362.57 1365.57 30.00 o 7 1 0 5514.44 5514.01 86.07 o 8 1 0 2254.06 2142.24 57.62 o 9 1 0 834.33 809.54 34.35 o 10 1 0 2548.61 2501.50 50.25 o 11 1 0 240.01 296.23 20.30 o 12 1 0 242.08 271.23 26.35 o 13 1 0 502.94 459.96 26.93 o 14 1 0 2616.44 2616.96 65.01 o 15 1 0 621.11 572.55 37.34 o 16 1 0 5269.52 5200.65 112.30 o 17 1 0 5432.14 5446.29 101.91 o 18 1 0 1624.01 1642.44 80.18 o 19 1 0 459.60 423.54 31.82 o 20 1 0 14.54 18.27 18.48 o 21 1 0 853.61 728.90 42.62 o 22 1 0 17.53 28.54 18.02 o 23 1 0 151.27 151.91 25.13 o 24 1 0 104.10 119.89 29.96 o 25 1 0 197.13 231.02 31.12 o 26 1 0 478.98 503.10 42.99 o 27 1 0 309.11 268.66 33.73 o 28 1 0 781.63 784.09 54.16 o 29 1 0 1112.54 1233.18 107.75 o 0 2 0 5430.77 5017.12 110.78 o 1 2 0 6582.75 6539.66 95.73 o 2 2 0 4146.45 4025.95 66.84 o 3 2 0 2608.24 2506.80 62.91 o 4 2 0 10.95 17.88 9.19 o 5 2 0 163.52 158.50 11.92 o 6 2 0 393.52 422.51 16.05 o 7 2 0 2.38 7.53 5.93 o 8 2 0 2102.57 1999.62 45.96 o 9 2 0 7478.16 7602.63 114.46 o 10 2 0 4950.89 4837.66 96.87 o 11 2 0 5463.49 5198.95 90.08 o 12 2 0 1849.55 1879.06 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5446.66 5583.77 114.68 o 19 3 0 2116.76 2158.57 68.38 o 20 3 0 1243.48 1271.11 91.93 o 21 3 0 417.29 470.87 40.58 o 22 3 0 45.04 47.59 33.46 o 23 3 0 123.08 161.99 29.23 o 24 3 0 665.86 735.15 52.85 o 25 3 0 693.84 637.79 58.62 o 0 4 0 2257.86 2316.58 90.22 o 1 4 0 1859.39 1821.78 57.51 o 2 4 0 700.67 767.55 42.90 o 3 4 0 535.21 574.27 38.03 o 4 4 0 238.92 248.23 26.28 o 5 4 0 72.15 55.25 14.93 o 6 4 0 37.33 36.93 15.06 o 7 4 0 813.66 773.85 50.24 o 8 4 0 318.21 310.26 29.02 o 9 4 0 183.78 175.34 25.27 o 10 4 0 381.46 374.15 32.02 o 11 4 0 649.56 654.73 41.40 o 12 4 0 1604.92 1524.70 55.81 o 13 4 0 1412.07 1390.39 56.82 o 14 4 0 1057.40 1079.04 53.84 o 15 4 0 433.21 409.12 36.25 o 16 4 0 161.94 186.71 31.76 o 17 4 0 26.15 51.96 21.97 o 18 4 0 3.38 -5.48 18.86 o 19 4 0 250.97 268.09 33.48 o 20 4 0 232.76 255.46 44.03 o 21 4 0 523.02 619.55 49.61 o 22 4 0 280.15 306.97 39.57 o 1 5 0 407.82 435.63 47.27 o 2 5 0 246.69 306.77 51.79 o 3 5 0 93.49 97.14 25.04 o 4 5 0 454.18 460.82 39.42 o 5 5 0 1608.89 1690.51 62.51 o 6 5 0 1866.09 1926.95 66.65 o 7 5 0 883.51 960.83 54.99 o 8 5 0 874.50 965.98 56.02 o 9 5 0 269.52 309.89 42.13 o 10 5 0 6.15 17.08 18.90 o 11 5 0 7.38 -15.10 17.09 o 12 5 0 57.69 57.95 24.18 o 13 5 0 312.80 265.88 41.87 o 14 5 0 594.43 592.08 47.00 o 15 5 0 423.85 352.06 38.46 o 16 5 0 229.98 277.28 36.59 o 17 5 0 281.22 414.60 60.11 o 0 6 0 426.58 540.23 92.72 o 1 6 0 1496.27 1696.20 148.03 o 2 6 0 1870.20 1893.54 115.74 o 3 6 0 777.52 846.92 58.84 o 4 6 0 495.54 519.20 59.42 o 5 6 0 22.47 -22.58 22.58 o 6 6 0 14.57 -23.55 23.55 o -29 1 1 1128.19 1231.06 68.81 o -28 1 1 1532.05 1620.66 69.49 o -27 1 1 1085.09 1151.82 69.50 o -26 1 1 1956.81 2150.91 73.26 o -25 1 1 3110.29 3180.11 87.15 o -24 1 1 3383.65 3528.47 101.27 o -23 1 1 2160.47 2181.91 68.29 o -22 1 1 1224.63 1235.73 52.87 o -21 1 1 2.22 19.71 15.75 o -20 1 1 486.12 470.56 34.25 o -19 1 1 1055.96 983.90 43.23 o -18 1 1 2326.63 2314.55 62.57 o -17 1 1 6828.29 6666.07 115.94 o -16 1 1 6915.46 6392.32 281.21 o -15 1 1 7421.39 6929.80 132.15 o -14 1 1 13388.20 12605.44 218.88 o -13 1 1 5497.24 5148.69 114.83 o -12 1 1 7452.85 7083.31 108.68 o -11 1 1 1651.17 1569.73 44.64 o -10 1 1 940.06 952.16 31.76 o -9 1 1 375.89 392.48 23.36 o -8 1 1 8021.82 7741.83 107.06 o -7 1 1 4081.04 4236.20 68.61 o -6 1 1 7557.64 7176.75 148.58 o -5 1 1 18902.36 18416.63 219.81 o -4 1 1 60927.86 62772.94 711.40 o -3 1 1 37079.80 37425.20 426.96 o -2 1 1 10594.42 10679.76 130.68 o -1 1 1 4524.03 4241.30 76.49 o 0 1 1 8.73 2.98 5.06 o 1 1 1 8512.63 8865.43 97.72 o 2 1 1 3400.23 3433.66 43.78 o 3 1 1 365.85 413.10 11.96 o 4 1 1 111.55 89.36 9.07 o 5 1 1 43756.43 43136.33 837.02 o 6 1 1 12432.97 12250.47 135.65 o 7 1 1 25222.17 24840.88 486.57 o 8 1 1 14797.15 14540.40 184.26 o 9 1 1 12142.22 11776.54 155.65 o 10 1 1 10196.66 9275.06 129.86 o 11 1 1 3119.86 3230.94 61.68 o 12 1 1 951.00 855.27 33.76 o 13 1 1 493.48 456.09 26.67 o 14 1 1 70.03 92.95 16.58 o 15 1 1 4586.77 4455.48 132.01 o 16 1 1 5967.89 5882.60 122.32 o 17 1 1 5095.88 4792.57 133.91 o 18 1 1 8837.07 8450.48 197.30 o 19 1 1 2060.14 2097.11 61.79 o 20 1 1 3036.04 2932.88 80.39 o 21 1 1 4580.62 4555.80 129.83 o 22 1 1 1822.83 1920.46 63.16 o 23 1 1 743.64 755.14 47.53 o 24 1 1 8.59 3.57 17.41 o 25 1 1 380.30 308.07 34.11 o 26 1 1 1725.10 1726.32 67.54 o 27 1 1 1380.23 1361.30 66.14 o 28 1 1 1048.67 1163.38 64.78 o -28 2 1 760.89 899.19 58.70 o -27 2 1 302.16 321.69 40.33 o -26 2 1 2.04 9.27 19.91 o -25 2 1 114.67 126.65 26.60 o -24 2 1 1652.75 1762.38 94.14 o -23 2 1 909.44 1010.99 58.01 o -22 2 1 2645.84 2667.04 77.44 o -21 2 1 5614.88 5460.73 132.02 o -20 2 1 5432.42 5551.80 112.82 o -19 2 1 3011.83 2933.09 80.59 o -18 2 1 2982.67 2958.07 73.40 o -17 2 1 1589.18 1543.71 51.31 o -16 2 1 4.24 3.57 13.47 o -15 2 1 92.82 98.23 17.91 o -14 2 1 882.26 776.76 48.28 o -13 2 1 1663.05 1629.57 48.36 o -12 2 1 4131.17 4057.53 77.79 o -11 2 1 9800.09 9161.22 135.60 o -10 2 1 5134.52 4889.40 84.09 o -9 2 1 8725.76 8139.58 181.84 o 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1523.47 85.08 o -14 5 1 1343.75 1489.94 68.81 o -13 5 1 779.92 742.88 50.11 o -12 5 1 1010.40 1040.31 58.26 o -11 5 1 370.84 376.46 37.20 o -10 5 1 12.08 2.47 25.27 o -9 5 1 59.36 50.16 22.80 o -8 5 1 192.67 172.75 28.56 o -7 5 1 694.96 644.99 69.11 o -6 5 1 1680.34 1779.37 73.79 o -5 5 1 2355.66 2312.96 72.78 o -4 5 1 2098.97 2251.18 78.41 o -3 5 1 1912.71 2012.58 67.06 o -2 5 1 2144.74 2182.02 70.52 o -1 5 1 1940.18 1907.65 65.45 o 0 5 1 378.41 319.89 34.03 o 1 5 1 116.78 99.45 20.94 o 2 5 1 19.33 7.61 16.49 o 3 5 1 771.51 822.54 70.13 o 4 5 1 963.20 999.17 55.62 o 5 5 1 1139.61 1193.19 60.39 o 6 5 1 1666.71 1638.29 62.58 o 7 5 1 1529.85 1646.08 110.89 o 8 5 1 2268.72 2226.57 73.00 o 9 5 1 2248.00 2204.79 82.39 o 10 5 1 763.67 711.65 55.33 o 11 5 1 599.18 549.13 49.08 o 12 5 1 202.15 218.15 32.31 o 13 5 1 1.21 20.36 21.03 o 14 5 1 81.02 88.74 25.60 o 15 5 1 660.86 675.50 51.32 o 16 5 1 275.03 282.66 37.13 o 17 5 1 1306.81 1389.69 81.33 o -6 6 1 0.91 43.79 25.52 o -5 6 1 18.74 11.08 23.48 o -4 6 1 2.52 17.24 24.77 o -3 6 1 13.09 -21.53 21.53 o -2 6 1 22.45 32.94 24.72 o -1 6 1 52.55 56.14 26.31 o 0 6 1 0.12 31.26 24.63 o 1 6 1 48.12 30.56 24.67 o 2 6 1 1.82 22.36 23.89 o 3 6 1 154.60 146.07 31.73 o 4 6 1 52.54 85.86 28.07 o 5 6 1 4.81 55.60 26.18 o 6 6 1 91.02 61.32 28.30 o -29 0 2 1828.13 2104.66 107.51 o -28 0 2 3064.82 3362.92 134.82 o -27 0 2 1606.16 1711.36 93.09 o -26 0 2 664.30 826.82 74.84 o -25 0 2 402.23 428.72 54.47 o -24 0 2 633.80 521.67 55.04 o -23 0 2 803.72 848.99 67.21 o -22 0 2 1836.06 1967.35 87.80 o -21 0 2 4138.08 4463.69 238.67 o -20 0 2 7261.49 7212.24 180.69 o -19 0 2 6868.56 6975.55 250.47 o -18 0 2 9426.83 8566.25 271.54 o -17 0 2 9188.41 8923.24 208.96 o -16 0 2 5772.31 5472.00 157.75 o -15 0 2 2308.62 2222.44 84.07 o -14 0 2 3730.59 3946.90 104.90 o -13 0 2 2010.52 2069.86 68.47 o -12 0 2 11196.59 11217.64 217.71 o -11 0 2 8437.36 8061.62 163.64 o -10 0 2 19343.49 19130.25 334.84 o -9 0 2 18695.31 17947.47 312.09 o -8 0 2 16477.64 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