#------------------------------------------------------------------------------ #$Date: 2019-11-15 08:02:29 +0200 (Fri, 15 Nov 2019) $ #$Revision: 227864 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108529.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_2108529 _cell_angle_alpha 90.000 _cell_angle_beta 99.510 _cell_angle_gamma 90.000 _cell_length_a 11.1292 _cell_length_b 18.8549 _cell_length_c 19.3898 _exptl_crystal_F_000 1970.00 _reflns_d_resolution_high 0.7742 _cod_data_source_file um50321sup2.hkl _cod_data_source_block 1 _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 392.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 12943.66 13010.29 218.34 o 4 0 0 495.67 566.97 18.54 o 6 0 0 16985.18 15192.05 263.74 o 8 0 0 4511.01 4532.12 119.49 o 10 0 0 4.41 14.57 38.84 o 12 0 0 2846.45 2646.22 139.19 o 1 1 0 34519.03 34600.91 527.25 o 2 1 0 412.64 613.87 12.98 o 3 1 0 0.41 17.10 4.02 o 4 1 0 1165.19 1526.55 24.30 o 5 1 0 45040.64 48534.51 571.86 o 6 1 0 7099.72 6752.33 88.60 o 7 1 0 8252.96 8314.30 108.53 o 8 1 0 1751.52 1887.30 45.99 o 9 1 0 39.12 52.13 15.91 o 10 1 0 9.71 28.42 23.13 o 11 1 0 2767.45 2718.45 183.70 o 12 1 0 1538.60 1481.59 76.07 o 13 1 0 791.27 708.88 99.54 o 0 2 0 3210.54 3597.05 80.68 o 1 2 0 159.42 78.47 7.04 o 2 2 0 146019.09 150255.38 1759.72 o 3 2 0 1143.55 1452.71 52.10 o 4 2 0 2683.35 2440.95 47.13 o 5 2 0 7986.97 8223.94 104.07 o 6 2 0 392.95 497.16 21.23 o 7 2 0 64.15 82.91 11.35 o 8 2 0 1661.69 1673.85 37.74 o 9 2 0 8.21 11.24 19.39 o 10 2 0 187.38 217.77 25.94 o 11 2 0 723.22 542.13 49.17 o 12 2 0 227.83 294.07 58.27 o 13 2 0 187.16 221.83 44.63 o 1 3 0 1063.01 1129.48 19.21 o 2 3 0 6707.85 7266.69 109.00 o 3 3 0 27015.85 28647.99 551.34 o 4 3 0 147.58 163.80 15.85 o 5 3 0 5133.89 5005.36 73.23 o 6 3 0 228.90 237.07 11.21 o 7 3 0 236.23 238.20 15.62 o 8 3 0 3203.06 3022.91 71.26 o 9 3 0 392.64 441.88 26.94 o 10 3 0 835.81 901.09 44.94 o 11 3 0 502.55 419.83 51.73 o 12 3 0 935.64 939.41 65.20 o 13 3 0 296.60 268.89 46.25 o 0 4 0 141496.83 135634.70 2261.93 o 1 4 0 453.18 410.99 10.18 o 2 4 0 10114.73 10008.61 133.58 o 3 4 0 2336.96 2334.43 36.73 o 4 4 0 2880.42 2935.67 59.11 o 5 4 0 7174.42 7523.91 96.69 o 6 4 0 8815.17 8814.49 141.37 o 7 4 0 1529.93 1702.81 37.44 o 8 4 0 542.68 543.55 24.22 o 9 4 0 1389.79 1335.95 37.56 o 10 4 0 67.94 77.60 22.01 o 11 4 0 615.40 552.02 40.02 o 12 4 0 2740.21 2728.14 119.77 o 13 4 0 236.77 257.36 44.46 o 1 5 0 42573.51 43998.70 517.14 o 2 5 0 29.35 8.62 4.90 o 3 5 0 3338.62 3362.75 51.04 o 4 5 0 6134.71 5932.28 110.74 o 5 5 0 34.17 46.03 9.38 o 6 5 0 49.64 39.23 12.02 o 7 5 0 24889.36 24684.42 370.21 o 8 5 0 125.05 127.17 15.46 o 9 5 0 148.37 159.70 19.37 o 10 5 0 1761.29 1795.30 133.99 o 11 5 0 1308.76 1280.16 78.57 o 12 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o 6 8 0 7196.73 7109.62 108.27 o 7 8 0 718.96 767.58 34.84 o 8 8 0 3707.34 3749.19 80.52 o 9 8 0 1545.50 1479.57 45.83 o 10 8 0 920.19 954.68 48.48 o 11 8 0 566.19 475.20 38.81 o 12 8 0 418.47 467.85 44.46 o 13 8 0 16.45 -33.99 50.17 o 1 9 0 10184.40 10617.59 156.22 o 2 9 0 10067.51 10774.27 136.97 o 3 9 0 5166.51 5606.21 77.31 o 4 9 0 8150.70 7947.79 105.47 o 5 9 0 712.02 800.62 29.31 o 6 9 0 422.91 380.43 21.64 o 7 9 0 375.06 365.42 30.46 o 8 9 0 10.67 18.94 14.45 o 9 9 0 91.81 107.38 20.81 o 10 9 0 5562.77 5580.69 116.57 o 11 9 0 8.45 17.69 24.45 o 12 9 0 165.93 174.21 33.09 o 13 9 0 152.27 140.81 66.36 o 0 10 0 2533.71 2883.80 84.01 o 1 10 0 10411.08 11068.16 141.06 o 2 10 0 4375.77 3843.17 57.54 o 3 10 0 49.06 15.01 12.30 o 4 10 0 5249.82 4885.54 70.90 o 5 10 0 7662.13 7286.23 124.57 o 6 10 0 31.38 44.10 14.80 o 7 10 0 193.31 198.53 19.21 o 8 10 0 6136.27 5913.53 99.13 o 9 10 0 1546.25 1749.12 52.45 o 10 10 0 4009.99 3911.31 87.10 o 11 10 0 1351.91 1600.35 65.26 o 12 10 0 105.28 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4.42 21.63 19.84 o 10 13 0 1666.81 1731.67 58.59 o 11 13 0 150.73 106.38 28.85 o 0 14 0 4256.00 4644.61 101.82 o 1 14 0 1871.40 1903.86 46.32 o 2 14 0 847.32 866.34 27.43 o 3 14 0 1872.69 1688.61 37.69 o 4 14 0 1972.31 1913.14 46.14 o 5 14 0 2733.73 2784.79 59.28 o 6 14 0 3626.99 3578.50 78.65 o 7 14 0 12.64 28.67 17.82 o 8 14 0 753.91 733.97 59.57 o 9 14 0 1761.12 1756.27 57.56 o 10 14 0 1250.87 1321.26 53.58 o 11 14 0 416.46 440.61 42.54 o 1 15 0 3248.43 3236.39 57.43 o 2 15 0 3272.09 3068.13 55.46 o 3 15 0 4.76 7.90 12.60 o 4 15 0 4111.48 4056.26 84.71 o 5 15 0 2410.68 2228.37 68.98 o 6 15 0 1412.59 1392.23 63.64 o 7 15 0 344.39 394.68 31.33 o 8 15 0 2342.28 2462.59 67.82 o 9 15 0 201.49 198.69 27.15 o 10 15 0 67.18 103.55 31.11 o 11 15 0 48.42 138.19 48.04 o 0 16 0 3050.56 2870.27 75.93 o 1 16 0 1073.12 984.85 38.36 o 2 16 0 386.12 298.94 20.51 o 3 16 0 5660.60 5527.69 85.74 o 4 16 0 3811.32 4110.19 87.48 o 5 16 0 2061.71 2019.58 52.12 o 6 16 0 1829.04 1633.63 47.92 o 7 16 0 57.24 58.73 21.78 o 8 16 0 606.47 598.54 38.47 o 9 16 0 1336.97 1304.88 53.04 o 10 16 0 320.94 301.46 113.29 o 1 17 0 1932.29 1778.38 44.51 o 2 17 0 202.23 168.75 24.67 o 3 17 0 632.04 612.10 31.63 o 4 17 0 2431.45 2505.90 64.84 o 5 17 0 1804.85 1619.86 47.63 o 6 17 0 215.78 239.13 24.64 o 7 17 0 9.01 21.08 22.03 o 8 17 0 68.82 35.90 22.81 o 9 17 0 276.96 315.42 37.99 o 10 17 0 1161.52 1077.91 101.96 o 0 18 0 3720.62 3631.03 92.34 o 1 18 0 937.55 901.82 33.42 o 2 18 0 1901.55 2121.71 47.39 o 3 18 0 13.04 -10.15 15.88 o 4 18 0 815.15 822.87 42.04 o 5 18 0 594.62 582.99 43.64 o 6 18 0 1078.89 1163.74 50.70 o 7 18 0 13.91 4.11 21.57 o 8 18 0 63.14 45.73 25.88 o 9 18 0 139.67 174.80 55.03 o 1 19 0 24.89 16.72 16.93 o 2 19 0 362.90 471.05 26.59 o 3 19 0 45.11 52.22 18.52 o 4 19 0 1.29 -20.15 20.15 o 5 19 0 105.05 126.30 23.01 o 6 19 0 770.36 797.75 56.07 o 7 19 0 387.13 395.91 36.21 o 8 19 0 732.63 593.98 76.07 o 0 20 0 344.75 406.24 37.64 o 1 20 0 78.65 65.70 18.71 o 2 20 0 1222.88 1259.65 45.33 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4.62 o 3 4 1 2378.96 2067.83 30.75 o 4 4 1 14050.78 14349.97 228.24 o 5 4 1 11141.23 11013.97 143.70 o 6 4 1 4.36 16.32 6.25 o 7 4 1 6928.15 7458.77 110.93 o 8 4 1 446.00 392.48 20.96 o 9 4 1 328.47 364.76 28.27 o 10 4 1 223.18 270.67 30.23 o 11 4 1 4477.45 3970.66 125.87 o 12 4 1 1282.25 1283.49 140.81 o 13 4 1 825.94 756.52 137.57 o -13 5 1 24.05 54.04 36.42 o -12 5 1 2523.17 2490.55 77.48 o -11 5 1 1291.43 1162.90 53.99 o -10 5 1 2371.81 2195.83 67.24 o -9 5 1 10127.61 9641.54 143.71 o -8 5 1 1788.98 1778.38 41.05 o -7 5 1 24.04 34.42 14.36 o -6 5 1 1120.12 986.06 31.89 o -5 5 1 3960.38 3915.18 69.97 o -4 5 1 7440.88 7030.20 100.60 o -3 5 1 35130.46 34843.78 412.17 o -2 5 1 461.97 536.89 21.41 o -1 5 1 7072.44 8122.58 100.64 o 0 5 1 5790.63 5785.02 73.67 o 1 5 1 66773.59 66134.22 778.22 o 2 5 1 15156.95 15126.95 200.34 o 3 5 1 26040.50 26210.16 312.29 o 4 5 1 8156.30 8279.20 105.07 o 5 5 1 36.51 20.81 5.73 o 6 5 1 108.54 165.30 9.79 o 7 5 1 7526.62 7298.54 132.46 o 8 5 1 1583.35 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