#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:23:45 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213111 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021433.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_2021433 _cell_angle_alpha 90.000 _cell_angle_beta 110.718 _cell_angle_gamma 90.000 _cell_length_a 19.1730 _cell_length_b 20.7560 _cell_length_c 21.7710 _exptl_crystal_F_000 3464.00 _reflns_d_resolution_high 0.7969 _cod_data_source_file hb7791Isup2.hkl _cod_data_source_block I _shelx_title ' cagebz in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 612.20 _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 47771.19 42974.51 559.77 o 4 0 0 148611.05 138394.22 1799.27 o 6 0 0 51.27 62.71 12.26 o 8 0 0 18253.31 17517.89 259.69 o -2 0 12 31555.95 33483.98 557.22 o 14 0 0 528.83 555.57 45.92 o 16 0 0 4739.34 4533.54 142.50 o -4 0 24 658.66 673.29 86.30 o -4 0 26 108.29 90.56 167.21 o 1 1 0 10082.69 9401.06 103.70 o 3 1 0 18244.82 16999.86 163.67 o -1 1 6 17374.32 16574.01 192.51 o 7 1 0 264.49 307.74 16.37 o 9 1 0 1487.30 1580.83 40.36 o 11 1 0 248.12 185.42 18.08 o 13 1 0 314.52 320.67 23.26 o -3 1 18 2514.53 2244.09 77.07 o -3 1 20 520.53 704.52 119.60 o 19 1 0 85.44 93.43 37.42 o 21 1 0 72.99 85.60 40.58 o 0 2 0 6880.80 6507.33 92.18 o 2 2 0 2937.47 2957.23 37.33 o 4 2 0 58831.53 58190.87 540.75 o 6 2 0 1034.42 1059.02 23.16 o 8 2 0 2857.64 2669.44 44.72 o -2 2 12 1407.86 1469.83 40.33 o 14 2 0 79.68 99.15 18.55 o 16 2 0 2156.03 2199.07 68.92 o 18 2 0 113.44 87.93 33.20 o -4 2 24 407.06 412.47 52.01 o -4 2 26 187.82 131.60 127.11 o 1 3 0 31304.40 30930.18 288.94 o 3 3 0 5320.85 5507.66 66.73 o -1 3 6 212.89 215.76 11.19 o 9 3 0 2287.10 2118.15 41.10 o 11 3 0 2705.33 2687.21 53.31 o 13 3 0 6.88 22.64 14.35 o -3 3 18 1020.08 1045.00 53.25 o -3 3 20 1233.66 1254.64 136.71 o 19 3 0 302.32 237.62 41.26 o 21 3 0 29.56 24.66 41.37 o 0 4 0 445.19 424.51 17.81 o 2 4 0 13767.84 12914.86 129.07 o 4 4 0 13711.61 13535.13 149.42 o 6 4 0 8085.95 7832.94 98.35 o 8 4 0 2011.69 1992.78 37.80 o -2 4 12 1285.83 1367.08 39.81 o -2 4 14 1391.24 1495.67 144.06 o 14 4 0 719.48 811.74 47.81 o 16 4 0 82.04 89.30 26.71 o -4 4 24 203.99 288.49 66.63 o -4 4 26 445.30 544.49 141.16 o 1 5 0 14632.51 14613.73 146.07 o 3 5 0 1299.44 1194.86 22.42 o -1 5 6 48.34 103.45 10.97 o 7 5 0 9743.79 10147.26 125.56 o -1 5 8 26756.84 27959.73 803.59 o 9 5 0 876.65 865.79 26.27 o 11 5 0 95.80 108.30 14.65 o 13 5 0 2.22 -3.92 18.43 o -3 5 18 2173.39 2424.01 73.44 o -3 5 20 3635.09 4053.41 203.22 o 19 5 0 456.14 498.68 51.70 o 21 5 0 426.44 448.18 65.71 o 0 6 0 11210.24 10307.35 153.53 o 2 6 0 79.17 113.51 9.42 o 4 6 0 300.11 279.18 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182.61 o 3 9 0 521.09 690.43 24.82 o -1 9 6 988.77 1027.74 34.93 o 7 9 0 13405.76 14038.15 171.97 o -1 9 8 10709.96 11228.60 372.20 o 9 9 0 413.66 360.07 25.24 o 11 9 0 1439.69 1446.64 58.76 o -3 9 18 1893.17 1786.96 79.19 o -3 9 20 1974.30 2113.93 136.22 o 19 9 0 1.29 13.05 28.16 o 21 9 0 6.34 73.71 41.82 o 0 10 0 11325.73 12262.15 193.31 o 2 10 0 5329.90 5436.49 74.09 o 4 10 0 4936.38 5164.16 72.33 o 6 10 0 8.32 -10.23 10.23 o 8 10 0 3593.79 3470.35 66.56 o -2 10 10 2767.75 3079.72 176.45 o -2 10 12 126.54 105.06 27.66 o -2 10 14 2874.04 2871.46 145.00 o 14 10 0 237.39 235.64 34.59 o 16 10 0 1425.00 1558.35 76.43 o -4 10 24 1460.12 1666.36 94.96 o 1 11 0 8.39 4.68 11.37 o 3 11 0 2648.79 2737.17 49.40 o -1 11 6 4444.21 4635.96 78.52 o -1 11 8 10049.19 10187.97 363.08 o 9 11 0 87.34 95.10 18.57 o 11 11 0 2773.09 2588.11 74.26 o 13 11 0 1735.85 1706.44 67.40 o -3 11 18 3174.18 3093.99 91.54 o -3 11 20 523.28 387.65 95.14 o 19 11 0 809.02 793.29 70.88 o 0 12 0 46584.45 48540.85 668.29 o 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526.13 521.18 56.34 o -3 15 20 806.58 845.92 104.38 o 0 16 0 939.09 1119.44 53.30 o 2 16 0 1944.60 1990.43 49.90 o 4 16 0 210.34 232.03 23.97 o 6 16 0 348.45 310.56 29.70 o 8 16 0 750.97 705.24 47.57 o -2 16 10 569.39 545.95 136.62 o -2 16 12 2276.06 2166.42 75.43 o -2 16 14 308.95 407.87 102.04 o 14 16 0 2.49 -0.14 33.21 o 16 16 0 40.25 5.65 38.96 o 1 17 0 5829.40 5772.30 92.24 o 3 17 0 3001.14 3210.80 67.71 o -1 17 6 2427.40 2326.77 64.87 o 7 17 0 1403.95 1396.87 64.31 o -1 17 8 2561.89 2618.52 197.34 o 9 17 0 2229.96 2118.30 87.55 o 11 17 0 2128.87 2173.52 93.78 o -3 17 18 678.68 525.33 50.19 o 17 17 0 1.22 -62.33 99.08 o 0 18 0 13387.60 13228.76 282.26 o 2 18 0 4.97 4.43 22.02 o 4 18 0 225.59 182.09 31.78 o 6 18 0 23.62 30.30 26.71 o -2 18 10 652.91 965.58 174.83 o 8 18 0 2.03 -16.76 29.76 o -2 18 12 257.74 256.24 47.19 o -2 18 14 59.16 190.70 62.27 o 14 18 0 112.42 22.65 38.63 o 16 18 0 421.84 423.06 61.96 o 1 19 0 1158.82 1208.78 62.79 o 3 19 0 359.64 414.25 42.48 o -1 19 6 187.87 193.42 35.31 o 7 19 0 341.51 322.72 38.27 o -1 19 8 808.30 792.04 147.82 o 9 19 0 676.85 679.45 59.27 o 11 19 0 2.41 -15.10 32.85 o -3 19 16 29.05 432.34 211.75 o -3 19 18 69.67 91.53 59.80 o 0 20 0 1448.57 1638.38 94.30 o 2 20 0 309.48 240.41 41.10 o 4 20 0 467.34 431.98 49.53 o 6 20 0 72.31 79.26 35.27 o -2 20 10 901.66 881.51 198.05 o -2 20 12 942.04 882.75 69.67 o -2 20 14 49.22 216.44 114.90 o 14 20 0 76.30 109.49 45.66 o 1 21 0 25.07 57.31 24.35 o 3 21 0 19.07 2.13 29.39 o -1 21 6 191.41 128.33 30.40 o 9 21 0 223.38 291.91 56.02 o 11 21 0 12.33 -12.03 36.84 o 13 21 0 127.58 139.16 39.38 o 0 22 0 6.24 -32.33 32.33 o 2 22 0 32.76 -18.14 33.89 o 4 22 0 120.49 129.35 40.43 o 6 22 0 51.99 78.87 45.68 o -2 22 10 220.28 9.59 172.96 o -2 22 12 244.03 256.22 57.05 o 12 22 0 60.45 42.22 101.39 o 1 23 0 0.52 -28.49 28.49 o 3 23 0 68.55 59.79 37.73 o -1 23 6 168.34 280.18 52.06 o -1 23 8 39.67 60.04 132.64 o 9 23 0 176.36 227.40 59.16 o 0 24 0 299.29 367.11 103.96 o 4 24 0 4.22 -33.32 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11 5027.67 5030.94 80.61 o 13 5 1 2816.74 2532.41 61.86 o 15 5 1 698.79 616.00 44.55 o -3 5 23 1857.09 2137.47 95.77 o -3 5 25 1402.58 1745.11 178.68 o -22 6 1 22.00 22.69 43.56 o -20 6 1 392.04 339.77 51.67 o -4 6 21 66.63 4.39 108.96 o -4 6 19 1057.11 1090.10 66.68 o -14 6 1 27.79 21.10 22.35 o -12 6 1 460.18 501.91 36.35 o -10 6 1 1543.88 1605.17 39.45 o -8 6 1 110.40 151.85 15.84 o -2 6 9 1260.34 1291.54 121.48 o -2 6 7 4658.92 4819.23 63.97 o -4 6 1 9886.95 9451.78 103.85 o -2 6 1 8553.86 8438.27 92.82 o 0 6 1 495.58 487.51 16.07 o 2 6 1 6644.94 6781.69 77.63 o 0 6 5 12796.81 12429.77 144.62 o 6 6 1 120.48 173.35 16.77 o 0 6 7 16459.54 17197.53 520.41 o 8 6 1 8411.66 7986.61 109.31 o 10 6 1 1416.64 1433.37 41.91 o 12 6 1 60.94 72.35 16.70 o -2 6 17 519.13 595.48 39.35 o -2 6 19 1182.92 1177.22 130.84 o 18 6 1 16.48 -13.47 23.66 o 20 6 1 61.94 43.92 39.02 o -5 7 25 466.47 442.74 70.82 o -17 7 1 7.24 29.97 26.98 o -15 7 1 1260.58 1380.03 65.46 o -3 7 15 959.92 1018.92 78.78 o -3 7 13 324.32 363.70 27.38 o -9 7 1 165.39 151.72 16.93 o -7 7 1 6946.37 7856.24 105.44 o -5 7 1 9447.89 9449.83 107.11 o -3 7 1 111.75 93.62 10.63 o -1 7 1 418.27 278.83 14.25 o 1 7 1 1643.66 1782.44 31.30 o 3 7 1 2930.87 2727.04 44.25 o 5 7 1 1540.85 1422.07 35.98 o 7 7 1 3643.84 3908.55 66.56 o -1 7 11 7535.26 7842.69 100.46 o -1 7 13 88.35 112.80 91.50 o 13 7 1 217.90 187.21 29.43 o 15 7 1 139.65 148.48 31.13 o -3 7 23 14.42 -4.64 52.48 o -3 7 25 318.29 619.10 97.15 o -20 8 1 208.71 280.88 52.02 o -4 8 21 469.14 316.32 93.32 o -4 8 19 406.57 360.07 53.23 o -12 8 1 2212.51 2199.07 65.88 o -10 8 1 849.53 930.88 33.43 o -2 8 9 4753.15 4829.25 220.94 o -2 8 7 70.35 42.91 20.04 o -4 8 1 13932.57 14153.10 151.86 o -2 8 1 7111.13 6850.04 82.88 o 0 8 1 697.50 701.19 22.49 o 2 8 1 1979.85 2036.90 36.41 o 0 8 5 112.08 120.88 20.03 o 6 8 1 19011.77 19733.02 224.88 o 0 8 7 24322.07 25174.20 724.13 o 8 8 1 7190.01 6967.43 101.86 o 10 8 1 1259.30 1234.17 42.44 o -2 8 17 1106.91 1282.78 59.18 o -2 8 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