#------------------------------------------------------------------------------ #$Date: 2022-05-18 04:31:54 +0300 (Wed, 18 May 2022) $ #$Revision: 275501 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022610.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_2022610 _cell_angle_alpha 80.948 _cell_angle_beta 71.899 _cell_angle_gamma 88.682 _cell_length_a 9.9301 _cell_length_b 10.1686 _cell_length_c 12.7882 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file oc30141sup2.hkl _cod_data_source_block 1 _shelx_title ' shelxt_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.99 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 97.63 103.90 4.62 o 3 0 0 1429.21 1490.94 27.95 o 4 0 0 3575.37 3479.73 68.77 o 5 0 0 20337.84 19585.59 356.56 o 6 0 0 9793.95 9606.14 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6.45 o 7 -3 14 408.40 406.24 18.66 o 8 -3 14 1953.34 1863.38 60.21 o -2 -2 14 1431.99 1402.22 53.34 o -1 -2 14 2060.88 2067.08 70.00 o 0 -2 14 2309.18 2377.93 79.02 o 1 -2 14 1974.09 1876.72 54.06 o 2 -2 14 960.40 954.01 26.98 o 3 -2 14 208.85 183.58 14.65 o 4 -2 14 2741.41 2787.61 78.35 o 5 -2 14 2093.11 2106.66 61.10 o 6 -2 14 1099.19 1123.38 36.17 o 7 -2 14 319.46 335.99 16.45 o 8 -2 14 65.65 53.62 8.28 o 9 -2 14 490.56 415.33 45.07 o -3 -1 14 2085.17 2172.98 74.43 o -2 -1 14 900.56 879.38 34.90 o -1 -1 14 2.37 14.91 7.19 o 0 -1 14 1817.77 1828.53 62.30 o 1 -1 14 2302.77 2282.17 64.26 o 2 -1 14 2729.24 2730.93 67.60 o 3 -1 14 4103.14 3979.66 108.44 o 4 -1 14 1024.63 1007.20 32.57 o 5 -1 14 546.83 529.82 20.56 o 6 -1 14 2685.40 2644.43 75.61 o 7 -1 14 2510.08 2583.99 73.77 o 8 -1 14 1114.17 1111.66 36.35 o 9 -1 14 634.71 621.48 24.31 o -3 0 14 588.90 604.17 28.30 o -2 0 14 2431.55 2455.97 81.13 o -1 0 14 2853.69 2934.58 102.15 o 0 0 14 784.86 790.71 31.65 o 1 0 14 254.10 286.83 17.16 o 2 0 14 898.52 877.48 28.31 o 3 0 14 1466.62 1475.69 38.75 o 4 0 14 5959.91 5857.04 180.77 o 5 0 14 2832.17 2848.87 79.75 o 6 0 14 87.21 90.78 9.17 o 7 0 14 998.57 991.36 32.75 o 8 0 14 1097.49 1103.64 35.82 o 9 0 14 3088.28 2964.31 83.87 o 10 0 14 1766.25 1708.63 61.39 o -3 1 14 528.02 534.37 27.01 o -2 1 14 9.01 3.06 8.73 o -1 1 14 1315.16 1367.57 49.28 o 0 1 14 5178.82 5306.02 165.76 o 1 1 14 2196.46 2132.04 87.55 o 2 1 14 548.19 536.58 17.55 o 3 1 14 0.10 2.29 4.59 o 4 1 14 657.73 698.26 29.75 o 5 1 14 4908.91 4931.47 133.08 o 6 1 14 3882.26 3864.79 105.82 o 7 1 14 2106.21 2111.93 61.24 o 8 1 14 47.03 41.70 10.29 o 9 1 14 675.46 660.12 24.76 o 10 1 14 937.29 921.96 32.27 o -3 2 14 1233.73 1232.18 46.24 o -2 2 14 1870.90 1904.57 77.92 o -1 2 14 1152.01 1166.78 42.36 o 0 2 14 137.92 147.70 12.32 o 1 2 14 2715.70 2734.51 88.60 o 2 2 14 2490.50 2509.00 69.93 o 3 2 14 1259.05 1227.90 36.66 o 4 2 14 1725.52 1701.35 50.06 o 5 2 14 7.80 8.84 5.39 o 6 2 14 1515.32 1515.90 45.45 o 7 2 14 5277.13 5278.32 142.52 o 8 2 14 2426.37 2411.02 69.06 o 9 2 14 841.78 783.60 27.61 o 10 2 14 43.13 36.16 11.96 o -3 3 14 1031.11 939.21 42.39 o -2 3 14 2081.74 2098.48 69.76 o -1 3 14 2925.38 3042.78 97.54 o 0 3 14 2107.27 2118.84 70.05 o 1 3 14 928.00 915.81 25.04 o 2 3 14 911.35 916.49 25.43 o 3 3 14 3496.99 3474.32 84.39 o 4 3 14 1507.78 1522.94 45.05 o 5 3 14 937.24 959.63 30.86 o 6 3 14 1791.78 1790.69 52.99 o 7 3 14 233.31 221.60 15.33 o 8 3 14 1491.21 1448.67 44.20 o 9 3 14 3009.03 2982.52 83.87 o 10 3 14 1214.92 1165.23 40.15 o -3 4 14 368.17 241.13 19.20 o -2 4 14 12.05 21.67 7.09 o -1 4 14 703.39 721.33 29.31 o 0 4 14 1407.83 1405.51 48.69 o 1 4 14 3443.53 3460.18 83.56 o 2 4 14 2628.04 2657.40 65.85 o 3 4 14 191.89 188.20 10.47 o 4 4 14 969.98 935.78 34.39 o 5 4 14 1883.62 1953.05 80.53 o 6 4 14 1790.88 1754.58 51.68 o 7 4 14 2915.02 2832.33 79.31 o 8 4 14 1212.37 1204.53 37.90 o 9 4 14 60.70 63.65 8.01 o -2 5 14 2523.84 2489.66 101.35 o -1 5 14 521.59 483.67 21.16 o 0 5 14 43.05 33.14 9.09 o 1 5 14 98.02 118.38 9.47 o 2 5 14 3328.45 3267.93 88.73 o 3 5 14 4983.94 4926.60 131.98 o 4 5 14 1315.49 1354.62 41.75 o 5 5 14 45.26 41.46 6.05 o 6 5 14 26.94 20.81 5.64 o 7 5 14 1158.82 1140.31 41.45 o 8 5 14 2229.23 2170.89 62.52 o 9 5 14 2470.23 2415.79 69.19 o -2 6 14 1751.31 1791.03 106.08 o -1 6 14 4325.46 4282.24 133.63 o 0 6 14 1652.00 1704.30 43.08 o 1 6 14 993.01 979.63 30.22 o 2 6 14 54.39 59.43 8.23 o 3 6 14 1140.67 1128.07 34.35 o 4 6 14 4534.46 4544.38 122.66 o 5 6 14 2732.01 2706.74 75.40 o 6 6 14 1041.89 1032.04 32.60 o 7 6 14 85.55 81.59 8.03 o 8 6 14 190.11 207.10 12.58 o -1 7 14 427.91 415.17 25.95 o 0 7 14 2139.22 2066.17 57.93 o 1 7 14 3168.30 3181.89 100.13 o 2 7 14 2538.10 2575.81 71.19 o 3 7 14 1743.54 1712.77 49.35 o 4 7 14 19.75 24.42 5.68 o 5 7 14 1709.07 1673.24 48.68 o 6 7 14 3269.07 3235.86 89.08 o 7 7 14 1310.26 1321.41 40.26 o 8 7 14 507.30 515.16 20.09 o 0 8 14 46.08 56.23 10.88 o 1 8 14 724.70 700.54 32.63 o 2 8 14 1423.51 1462.00 42.82 o 3 8 14 2733.64 2755.01 76.21 o 4 8 14 2281.24 2237.00 63.00 o 5 8 14 1205.38 1163.10 35.74 o 6 8 14 176.30 192.20 11.69 o 2 9 14 4.87 17.35 5.22 o 3 9 14 202.44 204.65 12.46 o 4 9 14 983.50 940.05 29.88 o 3 -4 15 2697.50 2512.91 100.56 o 4 -4 15 2088.17 2033.33 74.41 o 5 -4 15 528.12 470.37 23.54 o 1 -3 15 1151.61 1249.48 49.76 o 2 -3 15 677.45 662.96 29.47 o 3 -3 15 69.05 55.45 8.83 o 4 -3 15 721.95 790.69 36.75 o 5 -3 15 1698.15 1693.11 51.48 o 6 -3 15 1052.58 1029.99 38.08 o 7 -3 15 637.76 627.19 31.42 o 0 -2 15 787.83 768.37 35.03 o 1 -2 15 1424.11 1456.15 52.52 o 2 -2 15 1679.43 1591.09 56.41 o 3 -2 15 2645.86 2562.80 72.87 o 4 -2 15 719.54 695.64 29.00 o 5 -2 15 117.86 117.98 10.32 o 6 -2 15 1603.19 1618.43 49.14 o 7 -2 15 765.87 724.19 33.36 o 8 -2 15 1691.83 1655.72 53.94 o -1 -1 15 3005.36 2967.61 118.93 o 0 -1 15 1427.48 1448.73 52.02 o 1 -1 15 121.23 105.53 11.76 o 2 -1 15 397.79 352.47 34.18 o 3 -1 15 987.59 987.67 32.55 o 4 -1 15 3319.56 3200.78 102.66 o 5 -1 15 2274.40 2351.83 67.58 o 6 -1 15 290.24 285.39 15.45 o 7 -1 15 447.37 427.13 19.39 o 8 -1 15 731.73 767.05 124.63 o -1 0 15 653.74 682.92 36.41 o 0 0 15 5457.08 5431.41 169.89 o 1 0 15 3114.37 3218.58 104.20 o 2 0 15 1237.57 1204.95 37.10 o 3 0 15 47.75 46.65 5.97 o 4 0 15 392.06 393.48 19.59 o 5 0 15 2480.78 2512.18 71.51 o 6 0 15 3924.02 3968.91 109.32 o 7 0 15 1617.43 1578.09 48.21 o 8 0 15 36.35 45.58 8.20 o 9 0 15 20.37 33.62 8.93 o -2 1 15 1882.21 1968.99 67.21 o -1 1 15 990.75 981.71 38.07 o 0 1 15 158.64 155.11 13.18 o 1 1 15 2465.84 2456.48 81.33 o 2 1 15 3618.98 3540.17 97.02 o 3 1 15 1808.81 1813.43 46.74 o 4 1 15 1891.61 1860.43 54.32 o 5 1 15 12.64 15.55 5.92 o 6 1 15 593.67 637.24 23.77 o 7 1 15 2696.91 2756.45 78.29 o 8 1 15 2275.88 2230.00 65.02 o 9 1 15 1399.67 1346.04 42.95 o -2 2 15 402.78 400.03 23.30 o -1 2 15 1850.09 1910.96 65.32 o 0 2 15 3136.47 3220.07 103.62 o 1 2 15 1068.13 1080.33 40.05 o 2 2 15 296.81 297.41 15.27 o 3 2 15 1842.27 1831.16 53.09 o 4 2 15 3379.25 3281.45 90.71 o 5 2 15 2958.43 3015.03 84.12 o 6 2 15 1406.68 1405.22 43.20 o 7 2 15 48.75 52.62 7.69 o 8 2 15 1585.54 1558.83 47.70 o 9 2 15 1176.68 1136.83 38.09 o -2 3 15 27.16 33.76 9.93 o -1 3 15 139.49 155.82 13.01 o 0 3 15 1100.39 1048.27 39.17 o 1 3 15 1637.20 1661.33 92.09 o 2 3 15 2826.09 2828.97 69.53 o 3 3 15 95.55 114.70 8.64 o 4 3 15 320.93 340.85 18.57 o 5 3 15 1559.42 1493.06 44.93 o 6 3 15 1406.69 1428.82 43.61 o 7 3 15 2935.54 2820.04 92.11 o 8 3 15 1604.33 1543.82 47.05 o 9 3 15 0.67 7.06 6.85 o -1 4 15 1049.56 1046.92 48.96 o 0 4 15 44.97 46.03 9.86 o 1 4 15 142.04 124.98 11.28 o 2 4 15 2058.84 2004.39 66.22 o 3 4 15 3564.85 3677.89 143.09 o 4 4 15 2359.40 2299.87 65.24 o 5 4 15 110.74 100.02 10.00 o 6 4 15 157.00 147.87 10.53 o 7 4 15 1400.10 1323.76 41.02 o 8 4 15 1726.90 1666.95 50.14 o -1 5 15 2293.36 2430.24 101.47 o 0 5 15 1527.73 1452.60 63.73 o 1 5 15 864.60 860.40 33.29 o 2 5 15 547.80 545.83 19.26 o 3 5 15 352.08 326.46 14.24 o 4 5 15 2081.22 2033.18 58.18 o 5 5 15 2699.43 2659.73 75.03 o 6 5 15 1902.92 1885.35 54.97 o 7 5 15 308.20 268.13 14.12 o 8 5 15 165.07 179.21 14.02 o 0 6 15 2381.56 2440.09 80.04 o 1 6 15 2250.76 2295.21 64.44 o 2 6 15 2090.22 2010.46 81.69 o 3 6 15 1527.07 1469.80 43.53 o 4 6 15 7.61 7.54 4.93 o 5 6 15 373.44 377.55 16.08 o 6 6 15 1890.00 1866.00 54.40 o 7 6 15 2698.48 2675.29 75.40 o 1 7 15 379.31 378.79 15.81 o 2 7 15 1327.26 1285.99 38.58 o 3 7 15 2633.75 2671.34 74.45 o 4 7 15 1890.73 1882.86 54.31 o 5 7 15 1225.79 1168.86 36.21 o 6 7 15 29.80 51.53 8.00 o 3 -2 16 1078.89 927.50 93.63 o 4 -2 16 2367.13 2295.88 93.51 o 5 -2 16 2183.77 2233.14 65.49 o 2 -1 16 1120.98 1131.16 46.54 o 3 -1 16 201.21 220.63 27.66 o 4 -1 16 8.36 26.26 20.83 o 5 -1 16 1011.37 948.40 44.32 o 6 -1 16 3202.77 3300.95 94.78 o 1 0 16 1145.83 1104.74 51.54 o 2 0 16 2421.64 2558.34 93.96 o 3 0 16 2372.07 2328.52 78.80 o 4 0 16 1070.96 1037.21 38.84 o 5 0 16 188.40 231.73 17.17 o 6 0 16 64.10 57.60 10.74 o 7 0 16 1064.58 1036.07 35.91 o 0 1 16 2195.45 2234.29 75.61 o 1 1 16 580.37 557.75 43.28 o 2 1 16 19.42 23.01 8.19 o 3 1 16 989.11 947.96 37.48 o 4 1 16 2138.04 2120.76 61.45 o 5 1 16 1745.94 1709.37 51.23 o 6 1 16 1550.81 1517.29 46.69 o 7 1 16 460.06 460.12 21.42 o 0 2 16 1375.06 1381.26 51.37 o 1 2 16 2013.85 1999.40 83.45 o 2 2 16 2548.38 2459.70 81.88 o 3 2 16 702.92 717.89 37.29 o 4 2 16 194.48 195.76 15.12 o 5 2 16 1279.67 1256.67 39.44 o 6 2 16 1829.60 1695.58 51.05 o 7 2 16 2353.69 2323.80 77.80 o 0 3 16 23.66 23.69 9.68 o 1 3 16 10.24 20.57 9.13 o 2 3 16 1134.15 1142.35 35.93 o 3 3 16 2847.03 2855.26 80.03 o 4 3 16 2691.60 2625.49 74.08 o 5 3 16 33.60 34.38 7.43 o 6 3 16 82.77 98.47 9.62 o 7 3 16 328.59 336.46 25.62 o 1 4 16 676.67 680.83 34.37 o 2 4 16 274.12 242.29 12.51 o 3 4 16 111.83 116.55 10.32 o 4 4 16 2334.94 2342.93 66.89 o 5 4 16 3897.04 3906.50 124.14 o 6 4 16 1477.70 1421.68 50.95 o 7 4 16 116.64 112.13 10.31 o 1 5 16 1086.85 1168.84 56.14 o 2 5 16 2315.53 2177.86 72.14 o 3 5 16 1288.03 1286.61 39.18 o 4 5 16 190.28 211.87 12.10 o 5 5 16 225.08 248.06 13.43 o 6 5 16 2221.11 2160.51 62.56 o 3 6 16 1541.18 1425.04 42.81 o 4 6 16 1151.89 1197.59 37.19 o 5 6 16 2100.39 2003.55 57.99 o