#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:16:20 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271664 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108900.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_2108900 _cell_angle_alpha 90.000 _cell_angle_beta 99.572 _cell_angle_gamma 90.000 _cell_length_a 16.2131 _cell_length_b 13.0362 _cell_length_c 6.3015 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7003 _cod_data_source_file yh5016HRhsup2.hkl _cod_data_source_block HRh _shelx_title ' s_2 P 1 21/n 1 R = 0.03 New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.00 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 71821.69 69462.77 1007.09 o 4 0 0 53941.07 51314.68 757.98 o 6 0 0 48.35 282.48 19.32 o 8 0 0 519.01 500.39 17.28 o 10 0 0 12653.29 12047.54 194.99 o 12 0 0 1768.83 1850.11 72.52 o 14 0 0 4487.93 4615.46 130.63 o 16 0 0 2280.61 2193.70 81.15 o 18 0 0 1590.51 1618.66 90.04 o 20 0 0 2657.40 2688.71 149.25 o 22 0 0 146.33 100.99 26.09 o 1 1 0 247.61 331.30 10.93 o 3 1 0 814.44 728.23 11.08 o 5 1 0 2006.10 2252.69 31.07 o 7 1 0 13181.83 13707.50 187.69 o 9 1 0 194.97 254.60 13.96 o 11 1 0 18.84 48.77 7.16 o 13 1 0 1467.97 1507.69 52.39 o 15 1 0 115.14 107.61 14.59 o 17 1 0 1.49 8.34 7.37 o 19 1 0 30.97 24.21 11.44 o 21 1 0 29.02 27.21 11.45 o 0 2 0 8072.13 8532.12 130.93 o 2 2 0 10950.58 11014.75 121.37 o 4 2 0 29268.04 30787.93 352.04 o 6 2 0 27406.34 27794.51 325.71 o 8 2 0 8762.40 8695.90 99.16 o 10 2 0 13094.45 12575.61 141.46 o 12 2 0 6043.24 6080.82 98.62 o 14 2 0 6584.66 6653.40 139.52 o 16 2 0 1743.89 1836.98 51.44 o 18 2 0 839.09 890.94 55.58 o 20 2 0 1308.38 1397.88 49.26 o 22 2 0 1490.16 1356.51 51.33 o 1 3 0 934.84 848.27 15.48 o 3 3 0 18.44 24.59 2.68 o 5 3 0 4946.93 5142.20 59.29 o 7 3 0 3338.38 3510.04 44.79 o 9 3 0 508.56 521.73 13.28 o 11 3 0 212.52 191.49 14.99 o 13 3 0 55.07 80.84 11.82 o 15 3 0 165.03 184.46 16.87 o 17 3 0 46.85 36.72 11.82 o 19 3 0 517.50 557.16 47.57 o 21 3 0 188.59 174.91 33.07 o 0 4 0 28582.89 29625.72 443.99 o 2 4 0 29022.36 30211.88 409.68 o 4 4 0 19199.53 18953.09 210.46 o 6 4 0 27690.10 28469.39 314.56 o 8 4 0 17526.65 18054.14 247.86 o 10 4 0 10471.22 10357.82 114.23 o 12 4 0 779.26 901.45 24.28 o 14 4 0 1071.04 955.41 32.77 o 16 4 0 1282.52 1310.66 41.97 o 18 4 0 3294.19 3239.37 149.28 o 20 4 0 1912.91 1827.61 57.34 o 22 4 0 1008.75 976.43 48.53 o 1 5 0 11189.38 12004.39 162.10 o 3 5 0 3774.19 4324.27 59.65 o 5 5 0 830.48 771.01 13.81 o 7 5 0 175.72 214.82 13.82 o 9 5 0 2624.93 2442.58 38.15 o 11 5 0 2421.63 2354.34 46.89 o 13 5 0 365.59 396.05 21.98 o 15 5 0 85.40 124.02 18.00 o 17 5 0 256.74 299.36 25.80 o 19 5 0 31.70 22.90 14.97 o 21 5 0 9.92 -1.21 7.66 o 0 6 0 25680.01 27445.17 419.48 o 2 6 0 5065.80 5099.57 69.18 o 4 6 0 43342.75 45277.33 564.21 o 6 6 0 15828.22 16500.12 287.89 o 8 6 0 3881.02 3942.96 54.23 o 10 6 0 2506.56 2424.91 41.98 o 12 6 0 2264.77 2345.40 47.97 o 14 6 0 7081.60 6828.42 125.52 o 16 6 0 4655.17 4481.89 108.79 o 18 6 0 1613.76 1581.00 49.70 o 20 6 0 1357.24 1226.70 46.32 o 1 7 0 18.20 9.65 3.75 o 3 7 0 625.79 690.91 16.52 o 5 7 0 1706.62 1899.38 37.40 o 7 7 0 2169.43 2194.07 31.94 o 9 7 0 68.41 135.12 12.48 o 11 7 0 756.24 738.45 21.76 o 13 7 0 662.77 677.84 30.04 o 15 7 0 67.59 70.62 13.55 o 17 7 0 322.87 374.15 40.66 o 19 7 0 0.82 5.32 8.74 o 21 7 0 6.31 14.79 15.78 o 0 8 0 9497.90 9817.10 224.20 o 2 8 0 9194.82 8960.21 129.74 o 4 8 0 3320.19 3328.93 52.07 o 6 8 0 6421.90 6013.47 94.69 o 8 8 0 10001.18 10176.23 147.89 o 10 8 0 10744.34 10502.21 141.76 o 12 8 0 6454.99 6315.67 100.53 o 14 8 0 3265.23 3112.54 61.31 o 16 8 0 2866.07 2805.18 67.92 o 18 8 0 1843.09 1941.03 64.46 o 20 8 0 1093.20 997.73 49.73 o 1 9 0 409.60 434.77 26.74 o 3 9 0 163.32 273.00 20.84 o 5 9 0 164.68 164.73 13.62 o 7 9 0 585.86 589.00 22.76 o 9 9 0 2097.99 2045.85 71.63 o 11 9 0 2071.43 1884.68 38.42 o 13 9 0 6.62 9.10 5.42 o 15 9 0 414.92 431.43 27.49 o 17 9 0 658.61 649.59 48.76 o 19 9 0 168.66 160.50 26.13 o 0 10 0 8690.20 9252.42 148.92 o 2 10 0 18601.10 19036.22 592.80 o 4 10 0 8902.43 9392.75 138.35 o 6 10 0 7051.44 7022.32 122.53 o 8 10 0 3406.37 3505.71 84.79 o 10 10 0 2713.48 2685.09 72.77 o 12 10 0 4571.52 4451.74 87.34 o 14 10 0 3713.17 3375.58 141.33 o 16 10 0 1545.86 1471.29 57.39 o 18 10 0 1438.10 1513.19 61.48 o 1 11 0 17.71 13.93 4.63 o 3 11 0 1899.37 1903.17 42.99 o 5 11 0 472.12 484.05 35.20 o 7 11 0 139.47 220.53 22.91 o 9 11 0 543.20 568.04 30.15 o 11 11 0 96.31 136.89 19.96 o 13 11 0 454.63 472.34 46.95 o 15 11 0 187.65 176.71 28.05 o 17 11 0 3.48 -5.27 5.27 o 0 12 0 3752.25 4389.25 177.28 o 2 12 0 1504.21 1563.69 46.94 o 4 12 0 1967.70 2068.69 47.68 o 6 12 0 2898.14 3018.90 76.22 o 8 12 0 9883.02 9521.68 191.20 o 10 12 0 9256.41 9007.19 223.20 o 12 12 0 5972.57 5828.97 135.35 o 14 12 0 2183.06 1947.63 66.44 o 16 12 0 1378.45 1371.28 56.66 o 1 13 0 1129.29 1016.77 26.48 o 3 13 0 3081.34 2941.02 89.16 o 5 13 0 1342.47 1207.25 37.93 o 7 13 0 0.35 6.55 6.87 o 9 13 0 174.94 217.36 34.88 o 11 13 0 12.78 21.01 10.23 o 13 13 0 2.66 -2.49 7.83 o 15 13 0 12.04 19.58 11.85 o 0 14 0 2580.40 2849.79 137.34 o 2 14 0 5270.34 5366.17 120.15 o 4 14 0 6004.11 5970.92 133.56 o 6 14 0 5697.62 5764.02 132.21 o 8 14 0 3873.56 4046.35 100.70 o 10 14 0 2076.42 2073.15 66.10 o 12 14 0 3284.87 3246.64 91.38 o 14 14 0 2038.06 1920.73 229.26 o 1 15 0 5.75 17.09 11.54 o 3 15 0 256.89 318.77 44.11 o 5 15 0 41.94 66.25 17.60 o 7 15 0 212.56 282.07 40.06 o 9 15 0 108.92 139.41 23.94 o 11 15 0 158.36 235.38 35.36 o 13 15 0 1.78 9.99 9.78 o 2 16 0 5052.31 4864.74 192.35 o 4 16 0 1872.73 1985.06 75.99 o 6 16 0 2293.00 2222.79 67.90 o 8 16 0 2444.67 2445.92 76.08 o 10 16 0 1792.49 1664.84 60.20 o 1 17 0 0.71 -2.10 8.55 o 3 17 0 47.25 61.55 19.15 o 5 17 0 275.37 348.23 29.55 o 7 17 0 114.90 128.86 19.47 o 9 17 0 42.99 62.73 19.07 o 0 18 0 493.46 697.21 93.90 o 2 18 0 1326.36 1321.48 68.06 o 4 18 0 3542.92 3618.21 127.23 o -23 1 1 506.71 462.38 43.32 o -21 1 1 973.11 1011.24 43.38 o -19 1 1 725.90 794.58 72.52 o -17 1 1 3286.99 3395.01 77.51 o -15 1 1 3629.36 3698.88 78.54 o -13 1 1 10517.80 10359.58 155.81 o -11 1 1 23191.08 22886.05 246.55 o -9 1 1 9384.84 9249.60 105.00 o -7 1 1 36601.93 35509.11 384.79 o -5 1 1 1438.62 1125.48 16.86 o -3 1 1 50952.36 48962.07 542.47 o -1 1 1 35881.67 35759.73 370.89 o 1 1 1 33242.65 32042.19 359.72 o 3 1 1 33774.42 32657.15 372.93 o 5 1 1 19.56 28.89 4.57 o 7 1 1 5256.51 4873.59 60.13 o 9 1 1 3577.97 3192.18 46.64 o 11 1 1 6881.12 7157.33 129.53 o 13 1 1 11511.30 11491.88 193.20 o 15 1 1 2710.94 2778.10 66.79 o 17 1 1 3703.81 3677.02 105.18 o 19 1 1 654.09 774.09 42.56 o 21 1 1 950.53 1022.56 51.56 o -22 2 1 19.12 30.94 12.49 o -20 2 1 68.81 69.52 18.41 o -18 2 1 724.22 743.75 63.40 o -16 2 1 53.89 86.42 14.01 o -14 2 1 4.78 6.13 5.72 o -12 2 1 1941.44 1979.72 38.47 o -10 2 1 115.22 150.26 12.08 o -8 2 1 448.77 447.33 11.05 o -6 2 1 2210.32 2172.27 28.81 o -4 2 1 1208.91 1167.23 20.12 o -2 2 1 1205.93 1274.23 19.55 o 0 2 1 301.42 353.74 7.02 o 2 2 1 856.87 856.12 13.27 o 4 2 1 9.75 16.20 2.68 o 6 2 1 2345.22 2673.13 44.30 o 8 2 1 1418.01 1527.43 25.67 o 10 2 1 11.52 19.43 4.27 o 12 2 1 1072.81 1058.71 39.14 o 14 2 1 27.82 35.85 10.01 o 16 2 1 262.27 239.84 22.62 o 18 2 1 41.56 81.82 18.76 o 20 2 1 4.31 9.95 10.54 o 22 2 1 58.87 34.62 14.38 o -21 3 1 3199.42 3239.14 82.28 o -19 3 1 2177.48 2120.19 74.44 o -17 3 1 2748.02 2842.85 68.56 o -15 3 1 1801.49 1896.72 49.82 o -13 3 1 1995.76 2054.14 43.77 o -11 3 1 5991.04 5915.62 84.26 o -9 3 1 15087.99 15317.13 178.06 o -7 3 1 26100.96 24572.54 735.75 o -5 3 1 52720.29 52903.31 594.62 o -3 3 1 9982.09 9537.37 166.20 o -1 3 1 32774.06 34052.91 357.25 o 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-19 5 1 346.04 405.42 49.76 o -17 5 1 2951.25 2846.95 73.01 o -15 5 1 4888.78 4767.75 95.01 o -13 5 1 8425.66 8119.66 116.91 o -11 5 1 12418.68 12365.93 160.91 o -9 5 1 9633.03 9838.12 161.88 o -7 5 1 28878.27 28726.88 613.07 o -5 5 1 16919.92 17198.85 371.09 o -3 5 1 25897.21 26300.66 333.89 o -1 5 1 4768.30 4505.92 66.96 o 1 5 1 4893.06 4072.27 47.61 o 3 5 1 18050.83 18471.57 210.45 o 5 5 1 21707.22 21500.72 245.72 o 7 5 1 28432.24 27609.42 815.63 o 9 5 1 9174.26 9065.67 122.53 o 11 5 1 3028.97 2967.54 56.26 o 13 5 1 1868.81 1899.62 65.03 o 15 5 1 1324.98 1382.70 43.26 o 17 5 1 2534.26 2467.28 101.64 o 19 5 1 968.39 981.46 44.93 o 21 5 1 675.81 663.35 48.11 o -20 6 1 8.64 21.15 11.69 o -18 6 1 176.38 223.77 22.58 o -16 6 1 126.64 183.32 25.70 o -14 6 1 66.14 61.86 9.75 o -12 6 1 1038.08 949.59 27.73 o -10 6 1 869.96 802.09 19.30 o -8 6 1 692.22 717.87 16.74 o -6 6 1 267.55 371.26 12.63 o -4 6 1 2657.17 2764.91 42.39 o -2 6 1 71.61 63.46 5.89 o 0 6 1 5190.33 5371.30 66.24 o 2 6 1 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301.85 25.54 o -16 8 1 526.91 558.96 31.92 o -14 8 1 0.88 -2.44 4.54 o -12 8 1 612.33 623.85 24.58 o -10 8 1 8.75 9.53 4.22 o -8 8 1 821.60 779.80 25.00 o -6 8 1 700.77 680.73 33.53 o -4 8 1 1804.35 2049.46 36.22 o -2 8 1 2630.34 2652.65 42.44 o 0 8 1 1239.11 1369.41 20.82 o 2 8 1 285.46 328.56 20.89 o 4 8 1 685.23 770.02 15.69 o 6 8 1 7.59 18.28 4.13 o 8 8 1 53.79 71.00 8.03 o 10 8 1 915.48 903.65 24.90 o 12 8 1 111.05 151.45 14.29 o 14 8 1 46.74 30.17 9.59 o 16 8 1 229.66 317.91 30.03 o 18 8 1 0.01 0.74 7.46 o 20 8 1 0.16 17.82 10.48 o -19 9 1 1304.94 1254.46 54.62 o -17 9 1 1488.64 1423.58 74.09 o -15 9 1 3053.00 2878.09 65.43 o -13 9 1 4464.48 4217.49 72.10 o -11 9 1 5047.82 5088.20 97.69 o -9 9 1 7929.09 7872.67 136.01 o -7 9 1 3291.27 3434.37 61.22 o -5 9 1 12207.38 12475.09 178.05 o -3 9 1 6118.01 5874.34 90.08 o -1 9 1 17848.79 18046.87 319.31 o 1 9 1 10484.75 10829.86 141.05 o 3 9 1 11192.54 11394.68 161.73 o 5 9 1 9438.76 9543.38 125.20 o 7 9 1 6817.29 7082.66 98.47 o 9 9 1 6741.88 6590.75 117.29 o 11 9 1 5106.18 5193.90 86.63 o 13 9 1 2859.41 2756.40 60.51 o 15 9 1 2174.28 2118.69 58.96 o 17 9 1 400.05 425.49 70.29 o 19 9 1 559.53 579.53 39.42 o -18 10 1 0.66 3.50 6.81 o -16 10 1 273.21 312.57 31.17 o -14 10 1 47.22 56.12 16.86 o -12 10 1 49.80 37.27 16.22 o -10 10 1 86.96 174.65 17.91 o -8 10 1 734.67 670.02 25.30 o -6 10 1 467.86 501.60 52.12 o -4 10 1 778.78 713.07 29.05 o -2 10 1 3350.30 3376.24 66.24 o 0 10 1 1222.35 1179.33 26.45 o 2 10 1 1241.53 1364.16 23.54 o 4 10 1 423.64 399.75 50.67 o 6 10 1 2121.21 2179.11 50.76 o 8 10 1 172.60 181.79 19.30 o 10 10 1 1.71 7.65 4.07 o 12 10 1 0.04 2.62 4.68 o 14 10 1 85.60 99.41 12.52 o 16 10 1 296.82 263.25 31.96 o 18 10 1 18.03 53.42 18.36 o -17 11 1 1332.70 1251.78 52.57 o -15 11 1 1629.96 1660.14 59.37 o -13 11 1 2669.76 2621.67 92.74 o -11 11 1 5357.23 4941.07 153.18 o -9 11 1 7282.78 6870.30 145.54 o -7 11 1 3994.99 3910.86 78.35 o -5 11 1 2209.65 2235.78 49.77 o -3 11 1 2278.92 2499.72 89.59 o -1 11 1 5903.49 6044.03 127.63 o 1 11 1 15118.11 15691.09 215.20 o 3 11 1 11357.11 11798.04 189.17 o 5 11 1 9286.87 9405.33 166.36 o 7 11 1 4928.49 5095.85 134.67 o 9 11 1 3905.26 3790.74 94.22 o 11 11 1 4758.42 4749.17 125.31 o 13 11 1 1918.01 1915.22 73.12 o 15 11 1 1738.71 1795.35 65.49 o 17 11 1 743.06 793.55 67.38 o -16 12 1 43.46 60.38 15.23 o -14 12 1 32.42 66.01 15.41 o -12 12 1 25.57 23.30 10.19 o -10 12 1 91.16 101.89 34.75 o -8 12 1 64.54 73.33 13.57 o -6 12 1 165.55 205.33 21.79 o -4 12 1 251.84 344.93 22.32 o -2 12 1 547.51 555.83 23.97 o 0 12 1 1.58 10.02 5.57 o 2 12 1 30.27 24.91 5.74 o 4 12 1 2218.04 2031.58 47.24 o 6 12 1 3.64 3.50 6.53 o 8 12 1 4.61 7.49 8.78 o 10 12 1 553.88 543.54 50.59 o 12 12 1 449.62 545.58 77.43 o 14 12 1 9.21 9.11 9.33 o 16 12 1 78.16 79.70 22.78 o -15 13 1 1149.37 1157.84 71.45 o -13 13 1 1316.49 1203.72 48.57 o -11 13 1 2087.83 2030.76 63.86 o -9 13 1 2716.85 2751.14 75.96 o -7 13 1 3880.19 3932.97 95.03 o -5 13 1 4016.79 4149.63 96.95 o -3 13 1 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